diff --git a/.DS_Store b/.DS_Store index 1e92018..83026ca 100644 Binary files a/.DS_Store and b/.DS_Store differ diff --git a/inst/extdata/README.md b/inst/extdata/README.md new file mode 100644 index 0000000..b3895df --- /dev/null +++ b/inst/extdata/README.md @@ -0,0 +1,32 @@ +# extdata File Descriptions + +This directory contains example data files to aid in learning how to use RaMP + +## metLinkR +These files were used for benchmarking the metLinkR package in the [original publication](https://pmc.ncbi.nlm.nih.gov/articles/PMC12053952/). See the [github repository](https://github.com/ncats/MetLinkR) for more information, including a vignette. + +The "manifest" file in this directory (HarmInputFiles.csv) is properly formatted for MetLinkR to analyze the input metabolomics data sets (the other 5 csvs in the directory). MetLinkR recognizes common names, HMDB IDs, KEGG IDs, LIPID MAPS IDs, PubChem IDs, and ChEBI IDs for human metabolites. + +## CCLE data + +The Cancer Cell Line Encyclopedia (CCLE) is an initiative from the Broad Institute to perform large-scale characterize of ~1000 cancer cell lines. Our example data is a list of analyte IDs which were found to be significantly different between cancer types in a subset of the data. + +Herein, we took a subset of data and focused on primary tumors of: + +- Acute Myeloid Leukaemia within the HAEMATOPOIETIC AND LYMPHOID TISSUE (n = 30) +- Glioma within the CENTRAL NERVOUS SYSTEM (n = 45) +- FIBROBLAST (n = 10) +- OESOPHAGUS (n = 25) + +within 3 data files: +- RNAseq: CCLE_RNAseq_rsem_genes_tpm_20180929.csv +- Proteomics: CCLE_RPPA_20181003.csv +- Metablomics: CCLE_metabolomics_20190502.csv + +We identified analytes differentiating cancer types by: + 1) An ANOVA was performed across all 4 cancer types and p-values were FDR adjusted + 2) Tukey HSD (Honestly Significant Difference) was performed for each analyte + - A post hoc statistical test used after a significant ANOVA to determine which specific group means differ from each other + 3) Analytes which have a significant FDR adjusted ANOVA p-value + AND + significant p-adj between >4 comparisons in the Tukey's test were selected diff --git a/inst/extdata/metLinkR/2019_Metabolon_Metadata.csv b/inst/extdata/metLinkR/2019_Metabolon_Metadata.csv new file mode 100644 index 0000000..08986bb --- /dev/null +++ b/inst/extdata/metLinkR/2019_Metabolon_Metadata.csv @@ -0,0 +1,1315 @@ +CHEM_ID,BIOCHEMICAL NAME,RI,MASS,SUPER_PATHWAY,SUB_PATHWAY,PATHWAY_SORTORDER,INCHIKEY,SMILES,CHEMSPIDER,KEGG,HMDB,PUBCHEM,COMP_ID,CAS,PLATFORM +30,mevalonate,860,147.06628,Lipid,Mevalonate Metabolism,3061,KJTLQQUUPVSXIM-ZCFIWIBFBE,CC(CCO)(CC(O)=O)O,388367,C02104,HMDB00227,439230,39583,96949-03-0,LC/MS Neg +35,S-1-pyrroline-5-carboxylate,1528,114.05496,Amino Acid,Glutamate Metabolism,60,DWAKNKKXGALPNW-REWHXWOFAV,OC(C1CCC=N1)=O,10140206,C04322,HMDB01301,1196,42370,2906-39-0,LC/MS Pos Early +50,spermidine,3355,146.16518,Amino Acid,Polyamine Metabolism,500,ATHGHQPFGPMSJY-UHFFFAOYAK,NCCCCNCCCN,1071,C00315,HMDB01257,1102,485,124-20-9,LC/MS Pos Early +55,1-methylnicotinamide,1940,137.07094,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,4174,LDHMAVIPBRSVRG-UHFFFAOYAE,C[N+]1=CC(C([NH-])=O)=CC=C1,8305504,C02918,HMDB00699,457,27665,1005-24-9,LC/MS Pos Early +62,"12,13-DiHOME",5137,313.23843,Lipid,"Fatty Acid, Dihydroxy",1947,CQSLTKIXAJTQGA-FLIBITNWBI,CCCCCC(C(C/C=C\CCCCCCCC(O)=O)O)O,8412123,C14829,HMDB04705,10236635,38395,263399-35-5,LC/MS Neg +93,alpha-ketoglutarate,2700,145.01425,Energy,TCA Cycle,1380,KPGXRSRHYNQIFN-UHFFFAOYAN,O=C(C(O)=O)CCC(O)=O,50,C00026,HMDB00208,51,528,305-72-6;328-50-7;22202-68-2,LC/MS Polar +98,kynurenate,2224,188.03531,Amino Acid,Tryptophan Metabolism,257,HCZHHEIFKROPDY-UHFFFAOYAN,OC1=C(C=CC=C2)C2=NC(C(O)=O)=C1,3712,C01717,HMDB00715,3845,1417,492-27-3,LC/MS Neg +111,3-hydroxyisobutyrate,1619,103.04007,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",384,DBXBTMSZEOQQDU-REWHXWOFAW,CC(C(O)=O)CO,10140307,C06001,HMDB00336,87,1549,2068-83-9,LC/MS Polar +112,3-hydroxy-3-methylglutarate,2850,161.04555,Lipid,Mevalonate Metabolism,3060,NPOAOTPXWNWTSH-NUQVWONBAH,CC(CC(O)=O)(CC(O)=O)O,4573695,C03761,HMDB00355,1662,531,503-49-1,LC/MS Polar +132,3-phosphoglycerate,590,187.00022,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1178,IACAHGYCKIUESG-REWHXWOFAW,OC(C(O)=O)COP(O)(O)=O,10669764,C00597,HMDB00807,724,1414,80731-10-8,LC/MS Pos Early +136,cholate,5165,407.28029,Lipid,Primary Bile Acid Metabolism,3322,BHQCQFFYRZLCQQ-OELDTZBJBZ,O[C@H]1[C@@]2([H])[C@]3([H])CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)[C@@H](O)C[C@]2([H])[C@@]4(C)CC[C@@H](O)CC4C1,,C00695,HMDB00619,221493,22842,81-25-4,LC/MS Neg +144,4-hydroxyphenylacetate,1361,151.04007,Amino Acid,Phenylalanine Metabolism,153,XQXPVVBIMDBYFF-REWHXWOFAL,OC(CC1=CC=C(C=C1)O)=O,3881560,C00642,HMDB00020,127,541,156-38-7,LC/MS Neg +158,"5,6-dihydrothymine",1637.8,127.0513,Nucleotide,"Pyrimidine Metabolism, Thymine containing",4139,NBAKTGXDIBVZOO-UHFFFAOYAR,O=C(NCC1C)NC1=O,84456,C00906,HMDB00079,93556,1418,696-04-8,LC/MS Neg +171,hypoxanthine,1291.2,135.03123,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",3986,FDGQSTZJBFJUBT-UHFFFAOYAJ,O=C1C(N=CN2)=C2N=CN1,768,C00262,HMDB00157,790,3127,68-94-0,LC/MS Neg +179,"9,10-DiHOME",5180,313.23843,Lipid,"Fatty Acid, Dihydroxy",1948,XEBKSQSGNGRGDW-YFHOEESVBC,CCCCC/C=C\CC(C(CCCCCCCC(O)=O)O)O,8142232,C14828,HMDB04704,9966640,38399,263399-34-4,LC/MS Neg +180,linoleate (18:2n6),5535,279.23295,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1499,OYHQOLUKZRVURQ-HZJYTTRNBX,OC(CCCCCCC/C=C\C/C=C\CCCCC)=O,4444105,C01595,HMDB00673,5280450,1105,60-33-3,LC/MS Neg +181,laurate (12:0),5300,199.17035,Lipid,Medium Chain Fatty Acid,1434,POULHZVOKOAJMA-UHFFFAOYAP,O=C(O)CCCCCCCCCCC,3756,C02679,HMDB00638,3893,1645,143-07-7,LC/MS Neg +182,quinolinate,845,168.02914,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,4158,GJAWHXHKYYXBSV-UHFFFAOYAW,OC(C(C=CC=N1)=C1C(O)=O)=O,1037,C03722,HMDB00232,1066,1899,89-00-9,LC/MS Pos Early +189,"N6,N6,N6-trimethyllysine",2825,189.15976,Amino Acid,Lysine Metabolism,111,MXNRLFUSFKVQSK-UHFFFAOYAO,C[N+](C)(CCCCC(C([O-])=O)N)C,140379,C03793,HMDB01325,440120,1498,23284-33-5,LC/MS Pos Early +192,N-acetylputrescine,2230,131.11789,Amino Acid,Polyamine Metabolism,493,KLZGKIDSEJWEDW-UHFFFAOYAE,CC(NCCCCN)=O,109095,C02714,HMDB02064,122356,37496,18233-70-0,LC/MS Pos Early +194,N-formylmethionine,1543.8,176.03869,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",393,PYUSHNKNPOHWEZ-YFKPBYRVBS,CSCCC(C(O)=O)NC=O,388809,C03145,HMDB01015,439750,2829,4289-98-9,LC/MS Neg +197,S-adenosylhomocysteine (SAH),1832.4,383.11431,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",402,,OC1C(N2C=NC3=C2N=CN=C3N)OC(CSCCC(N)C(O)=O)C1O,16788012,C00021,HMDB00939,439155,42382,979-92-0,LC/MS Neg +208,adenosine 5'-diphosphate (ADP),680,426.02214,Nucleotide,"Purine Metabolism, Adenine containing",4003,XTWYTFMLZFPYCI-KQYNXXCUBP,NC1=NC=NC2=C1N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](COP(OP(O)(O)=O)(O)=O)([H])O3,5800,C00008,HMDB01341,6022,3108,20398-34-9,LC/MS Neg +209,adenosine 5'-monophosphate (AMP),822,346.05581,Nucleotide,"Purine Metabolism, Adenine containing",4004,UDMBCSSLTHHNCD-RWLQFSFNBF,NC1=NC=NC2=C1N=CN2C3OC(C(C3O)O)COP(O)(O)=O,10239183,C00020,HMDB00045,6083,32342,149022-20-8,LC/MS Neg +212,5-methylthioadenosine (MTA),2752,298.09684,Amino Acid,Polyamine Metabolism,511,WUUGFSXJNOTRMR-IOSLPCCCBD,NC1=NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@@H](CSC)O3,388321,C00170,HMDB01173,439176,1419,2457-80-9,LC/MS Pos Early +229,arachidonate (20:4n6),5535,303.23295,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1505,YZXBAPSDXZZRGB-DOFZRALJBE,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O,392692,C00219,HMDB01043,444899,1110,506-32-1,LC/MS Neg +231,arginine,2825,175.11896,Amino Acid,Urea cycle; Arginine and Proline Metabolism,439,ODKSFYDXXFIFQN-UHFFFAOYAT,N=C(N)NCCCC(N)C(O)=O,227,C00062,HMDB00517,232,1638,1119-34-2,LC/MS Pos Early +234,aspartate,1165,134.04479,Amino Acid,Alanine and Aspartate Metabolism,35,CKLJMWTZIZZHCS-REOHCLBHBW,NC(C(O)=O)CC(O)=O,5745,C00049,HMDB00191,5960,443,56-84-8,LC/MS Pos Early +235,2-hydroxyphenylacetate,858.6,151.04006,Amino Acid,Phenylalanine Metabolism,150,CCVYRRGZDBSHFU-UHFFFAOYAL,OC(CC1=C(O)C=CC=C1)=O,11476,C05852,HMDB00669,11970,1432,614-75-5,LC/MS Polar +240,3-(4-hydroxyphenyl)lactate,1379,181.05063,Amino Acid,Tyrosine Metabolism,172,JVGVDSSUAVXRDY-UHFFFAOYAV,OC(C(O)=O)CC1=CC=C(O)C=C1,9010,C03672,HMDB00755,9378,32197,6482-98-0,LC/MS Neg +241,phenylpyruvate,2515,163.04007,Amino Acid,Phenylalanine Metabolism,144,BTNMPGBKDVTSJY-UHFFFAOYAU,O=C(C(O)=O)CC1=CC=CC=C1,972,C00166,HMDB00205,997,566,156-06-9,LC/MS Neg +244,beta-alanine,1905,90.05496,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4103,UCMIRNVEIXFBKS-UHFFFAOYAL,NCCC(O)=O,234,C00099,HMDB00056,239,55,56-41-7;107-95-9,LC/MS Pos Early +250,biliverdin,1016,583.25512,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,4265,QBUVFDKTZJNUPP-BBROENKCBK,CC1=C(/C=C(N2)/C(C=C)=C(C)C2=O)NC(/C=C3C(CCC(O)=O)=C(C)C(/C=C(N4)\C(C)=C(C=C)C4=O)=N\3)=C1CCC(O)=O,10628548,C00500,HMDB01008,5353439,2137,55482-27-4;55482-27-4,LC/MS Pos Late +252,succinate,603,117.01933,Energy,TCA Cycle,1383,KDYFGRWQOYBRFD-UHFFFAOYAC,OC(CCC(O)=O)=O,1078,C00042,HMDB00254,1110,1437,110-15-6,LC/MS Neg +254,3-hydroxybutyrate (BHBA),1268,105.05463,Lipid,Ketone Bodies,1856,WHBMMWSBFZVSSR-UHFFFAOYAO,CC(O)CC(O)=O,428,C01089,HMDB00357,441,542,625-72-9,LC/MS Pos Early +266,cholesterol,2707,369.35159,Lipid,Sterol,3076,HVYWMOMLDIMFJA-LBHVWCRMBB,CC1(C2C(C)CCCC(C)C)C(CC2)C(CC=C3C4(CC[C@H](O)C3)C)C4CC1,4937803,C00187,HMDB00067,11025495,63,57-88-5,LC/MS Pos Late +267,choline phosphate,4730,228.06424,Lipid,Phospholipid Metabolism,2137,YHHSONZFOIEMCP-UHFFFAOYAD,C[N+](C)(CCOP(O)([O-])=O)C,119298,C00588,HMDB01565,1014,34396,72556-74-2,LC/MS Polar +273,cortisone,4575,359.18639,Lipid,Corticosteroids,3195,IWIJFUQFXLWZIA-UHFFFAOYAP,O[C@@]1([C@@](CO)=O)[C@](C2)(C)[C@](CC1)([H])[C@@](CCC3=CC4=O)([H])[C@]([C@@]3(C)CC4)([H])C2=O,361685,C00762,HMDB02802,222786,1769,53-06-5,LC/MS Neg +275,creatinine,2055,114.06619,Amino Acid,Creatine Metabolism,484,DDRJAANPRJIHGJ-UHFFFAOYAV,CN(C(N1)=N)CC1=O,568,C00791,HMDB00562,588,513,60-27-5,LC/MS Pos Early +278,cysteinylglycine,2132,179.0485,Amino Acid,Glutathione Metabolism,531,ZUKPVRWZDMRIEO-UHFFFAOYAS,NC(C(NCC(O)=O)=O)CS,58762,C01419,HMDB00078,439498,35637,19246-18-5,LC/MS Pos Early +279,cystine,2000,241.03113,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",418,LEVWYRKDKASIDU-UHFFFAOYAA,NC(C(O)=O)CSSCC(N)C(O)=O,575,C00491,HMDB00192,67678,56,56-89-3,LC/MS Pos Early +297,sphingosine,1393,300.28971,Lipid,Sphingosines,3042,WWUZIQQURGPMPG-CCEZHUSRBL,CCCCCCCCCCCCC/C=C/C(C(CO)N)O,4510275,C00319,HMDB00252,5353955,17747,123-78-4,LC/MS Pos Late +302,deoxycholate,1415,357.27882,Lipid,Secondary Bile Acid Metabolism,3347,KXGVEGMKQFWNSR-LLQZFEROBK,CC12[C@@]([C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H]2O)([H])CC[C@]1([H])[C@]([H])(C)CCC(O)=O,389318,C04483,HMDB00626,222528,1114,83-44-3,LC/MS Pos Late +309,dihydroxyacetone phosphate (DHAP),539,171.00531,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1173,GNGACRATGGDKBX-NUQVWONBAJ,OCC(COP(O)(O)=O)=O,3833110,C00111,HMDB01473,668,15522,102783-56-2,LC/MS Pos Early +310,cystathionine,2270,223.07471,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",409,ILRYLPWNYFXEMH-UHFFFAOYAH,OC(C(CCSCC(N)C(O)=O)N)=O,811,C02291,HMDB00099,439258,15705,535-34-2,LC/MS Pos Early +313,sphinganine,1413,302.30536,Lipid,Sphingolipid Synthesis,2891,OTKJDMGTUTTYMP-UHFFFAOYAS,CCCCCCCCCCCCCCCC(C(CO)N)O,3014,C00836,HMDB00269,3126,17769,3102-56-5,LC/MS Pos Late +330,fumarate,3084,115.00368,Energy,TCA Cycle,1384,VZCYOOQTPOCHFL-OWOJBTEDBF,OC(/C=C/C(O)=O)=O,10197150,C00122,HMDB00134,444972,1643,100-17-8,LC/MS Polar +331,gamma-glutamylglutamate,1775,277.10303,Peptide,Gamma-glutamyl Amino Acid,588,OWQDWQKWSLFFFR-WDSKDSINBR,O=C(O)C(N)CCC(NC(C(O)=O)CCC(O)=O)=O,83831,C05282,HMDB11737,92865,36738,1116-22-9,LC/MS Pos Early +338,gluconate,2922,195.05102,Xenobiotics,Food Component/Plant,4616,RGHNJXZEOKUKBD-SQOUGZDYBY,OC([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=O,10240,C00257,HMDB00625,10690,587,527-07-1,LC/MS Polar +339,glutarate (C5-DC),2900,131.03498,Lipid,"Fatty Acid, Dicarboxylate",1590,JFCQEDHGNNZCLN-NUQVWONBAE,OC(CCCC(O)=O)=O,3618533,C00489,HMDB00661,743,396,110-94-1,LC/MS Polar +340,glycine,1375,76.03931,Amino Acid,"Glycine, Serine and Threonine Metabolism",1,DHMQDGOQFOQNFH-UHFFFAOYAW,NCC(O)=O,730,C00037,HMDB00123,750,58,56-40-6,LC/MS Pos Early +342,glycocholate,5163,464.30176,Lipid,Primary Bile Acid Metabolism,3323,RFDAIACWWDREDC-FRVQLJSFBG,O=C(CNC(CC[C@H]([C@@H]1[C@@]2(C)[C@@H](O)C[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])C[C@@H](O)[C@@]3([H])[C@]2([H])CC1)C)=O)O,9734,C01921,HMDB00138,10140,18476,475-31-0;863-57-0,LC/MS Neg +344,guanidinoacetate,2884,116.04655,Amino Acid,Creatine Metabolism,482,BPMFZUMJYQTVII-UHFFFAOYAQ,NC(NCC(O)=O)=N,743,C00581,HMDB00128,763,43802,352-97-6,LC/MS Polar +355,histidine,755.9,154.0622,Amino Acid,Histidine Metabolism,67,HNDVDQJCIGZPNO-UHFFFAOYAG,NC(C(O)=O)CC1=CN=CN1,752,C00135,HMDB00177,6274,59,5934-29-2,LC/MS Neg +356,cortisol,4710,361.20204,Lipid,Corticosteroids,3186,JYGXADMDTFJGBT-VWUMJDOOBO,O[C@@]1([C@@](CO)=O)[C@]2(C)[C@](CC1)([H])[C@@](CCC3=CC4=O)([H])[C@]([C@@]3(C)CC4)([H])[C@@H](O)C2,,C00735,HMDB00063,5754,1712,50-23-7,LC/MS Neg +358,hypotaurine,2763.4,108.01247,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",426,VVIUBCNYACGLLV-UHFFFAOYAM,NCCS(O)=O,96959,C00519,HMDB00965,107812,590,300-84-5,LC/MS Polar +361,inosine,1602.1,267.07349,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",3985,UGQMRVRMYYASKQ-DGPXGRDGBU,O[C@H]1[C@H](N2C(N=CN=C3O)=C3N=C2)O[C@H](CO)[C@H]1O,21241953,C00294,HMDB00195,6021,1123,58-63-9,LC/MS Neg +363,myo-inositol,3506.3,225.06159,Lipid,Inositol Metabolism,2107,CDAISMWEOUEBRE-GPIVLXJGBG,O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O,10239179,C00137,HMDB00211,892,1124,87-89-8,LC/MS Polar +376,isoleucine,2800,132.10191,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",348,AGPKZVBTJJNPAG-UHFFFAOYAW,NC(C(O)=O)C(C)CC,769,C00407,HMDB00172,6306,1125,73-32-5,LC/MS Pos Early +381,2-aminoadipate,3500,160.06153,Amino Acid,Lysine Metabolism,117,OYIFNHCXNCRBQI-UHFFFAOYAC,OC(CCCC(N)C(O)=O)=O,456,C00956,HMDB00510,469,6146,542-32-5;1118-90-7,LC/MS Polar +391,citrulline,1520,176.10297,Amino Acid,Urea cycle; Arginine and Proline Metabolism,448,RHGKLRLOHDJJDR-UHFFFAOYAQ,NC(C(O)=O)CCCNC(N)=O,810,C00327,HMDB00904,9750,2132,372-75-8,LC/MS Pos Early +393,lactose,3500,387.11442,Carbohydrate,Disaccharides and Oligosaccharides,1242,GUBGYTABKSRVRQ-DCSYEGIMBP,O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O,5904,C00243,HMDB00186,84571,567,5965-66-2,LC/MS Polar +397,leucine,2864,132.10191,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",301,,O=C([C@H](CC(C)C)N)O,,,,6106,60,61-90-5,LC/MS Pos Early +407,lysine,2850,147.11281,Amino Acid,Lysine Metabolism,100,KDXKERNSBIXSRK-YFKPBYRVBE,NC(C(O)=O)CCCCN,5747,C00047,HMDB00182,5962,1301,56-87-1,LC/MS Pos Early +409,malate,615.6,133.01425,Energy,TCA Cycle,1386,BJEPYKJPYRNKOW-UHFFFAOYAM,OC(C(O)=O)CC(O)=O,510,C00149,HMDB00156,525,1303,6915-15-7,LC/MS Neg +415,methionine,2526,150.05833,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",390,FFEARJCKVFRZRR-BYPYZUCNBW,CSCCC(N)C(O)=O,5907,C00073,HMDB00696,6137,1302,63-68-3,LC/MS Pos Early +418,methylmalonate (MMA),3078.4,117.01933,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),1705,ZIYVHBGGAOATLY-UHFFFAOYAT,O=C(C(C(O)=O)C)O,473,C02170,HMDB00202,487,1496,516-05-2,LC/MS Polar +424,palmitate (16:0),5618,255.23295,Lipid,Long Chain Saturated Fatty Acid,1442,IPCSVZSSVZVIGE-UHFFFAOYAJ,OC(CCCCCCCCCCCCCCC)=O,960,C00249,HMDB00220,985,1336,57-10-3,LC/MS Neg +432,nicotinamide,1942,123.05529,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,4162,DFPAKSUCGFBDDF-UHFFFAOYAZ,NC(C1=CN=CC=C1)=O,911,C00153,HMDB01406,936,594,98-92-0,LC/MS Pos Early +439,stearate (18:0),5872,283.26425,Lipid,Long Chain Saturated Fatty Acid,1446,QIQXTHQIDYTFRH-UHFFFAOYAB,CCCCCCCCCCCCCCCCCC(O)=O,5091,C01530,HMDB00827,5281,1358,57-11-4,LC/MS Neg +444,ornithine,2800,133.09716,Amino Acid,Urea cycle; Arginine and Proline Metabolism,443,AHLPHDHHMVZTML-BYPYZUCNBZ,O=C(O)[C@@H](N)CCCN,6026,C00077,HMDB03374,6262,1493,3184-13-2,LC/MS Pos Early +445,orotate,1638.1,155.00983,Nucleotide,"Pyrimidine Metabolism, Orotate containing",4071,PXQPEWDEAKTCGB-UHFFFAOYAD,O=C(C1=CC(O)=NC(O)=N1)O,942,C00295,HMDB00226,967,1505,50887-69-9,LC/MS Polar +448,"glutathione, oxidized (GSSG)",2667,307.08326,Amino Acid,Glutathione Metabolism,522,YPZRWBKMTBYPTK-BJDJZHNGBD,O=C([C@@H](NC(CC[C@@H](C(O)=O)N)=O)CSSC[C@@H](C(NCC(O)=O)=O)NC(CC[C@@H](C(O)=O)N)=O)NCC(O)=O,58835,C00127,HMDB03337,65359,38783,103239-24-3,LC/MS Pos Early +452,palmitoleate (16:1n7),5475,253.2173,Lipid,Long Chain Monounsaturated Fatty Acid,1461,SECPZKHBENQXJG-FPLPWBNLBE,CCCCCC\C=C/CCCCCCCC(O)=O,393216,C08362,HMDB03229,445638,33447,373-49-9,LC/MS Neg +460,phenylalanine,2878,166.08626,Amino Acid,Phenylalanine Metabolism,134,COLNVLDHVKWLRT-QMMMGPOBBC,NC(C(O)=O)CC1=CC=CC=C1,5910,C00079,HMDB00159,6140,64,63-91-2,LC/MS Pos Early +461,phosphate,576,98.98418,Energy,Oxidative Phosphorylation,1401,NBIIXXVUZAFLBC-DFZHHIFOAA,O=P(O)(O)O,1032,C00009,HMDB01429,1061,42109,7664-38-2,LC/MS Pos Early +466,phytanate,5908,311.29555,Xenobiotics,Food Component/Plant,4806,RLCKHJSFHOZMDR-REWHXWOFAK,CC(CCCC(CCCC(CCCC(C)C)C)C)CC(O)=O,10140204,C01607,HMDB00801,26840,598,14721-66-5,LC/MS Neg +477,pristanate,5773,297.2799,Lipid,"Fatty Acid, Branched",1583,PAHGJZDQXIOYTH-UHFFFAOYAH,CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O,110458,,HMDB00795,123929,38271,1189-37-3,LC/MS Neg +480,proline,1603,116.07061,Amino Acid,Urea cycle; Arginine and Proline Metabolism,451,ONIBWKKTOPOVIA-BYPYZUCNBZ,OC(C1CCCN1)=O,128566,C00148,HMDB00162,145742,1898,147-85-3,LC/MS Pos Early +482,lactate,681.6,89.02442,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1181,JVTAAEKCZFNVCJ-UHFFFAOYAX,CC(O)C(O)=O,592,C00186,HMDB00190,612,527,79-33-4,LC/MS Neg +491,pyridoxal,1534.9,166.05096,Cofactors and Vitamins,Vitamin B6 Metabolism,4304,RADKZDMFGJYCBB-UHFFFAOYAP,OC1=C(C)N=CC(CO)=C1C=O,1021,C00250,HMDB01545,1050,1651,65-22-5,LC/MS Neg +498,retinol (Vitamin A),1636,269.22639,Cofactors and Vitamins,Vitamin A Metabolism,4283,FPIPGXGPPPQFEQ-OVSJKPMPBW,C/C(/C=C/C(C(C)(CCC1)C)=C1C)=C\C=C\C(C)=C\CO,393012,C00473,HMDB00305,445354,1806,68-26-8,LC/MS Pos Late +501,salicylate,802,137.02422,Xenobiotics,Drug - Topical Agents,5613,4000,OC1=C(C(O)=O)C=CC=C1,331,C00805,HMDB01895,338,1515,69-72-7,LC/MS Polar +503,serine,1239,106.04987,Amino Acid,"Glycine, Serine and Threonine Metabolism",9,MTCFGRXMJLQNBG-REOHCLBHBX,OC([C@@H](N)CO)=O,5736,C00065,HMDB00187,5951,1648,56-45-1,LC/MS Pos Early +504,serotonin,2550,177.10224,Amino Acid,Tryptophan Metabolism,272,QZAYGJVTTNCVMB-UHFFFAOYAX,NCCC1=CNC(C=C2)=C1C=C2O,5013,C00780,HMDB00259,5202,2342,153-98-0,LC/MS Pos Early +507,spermine,3350,203.22303,Amino Acid,Polyamine Metabolism,507,PFNFFQXMRSDOHW-UHFFFAOYAC,NCCCNCCCCNCCCN,1072,C00750,HMDB01256,1103,603,71-44-3,LC/MS Pos Early +512,taurine,660,126.02195,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",427,XOAAWQZATWQOTB-UHFFFAOYAA,NCCS(=O)(O)=O,1091,C00245,HMDB00251,1123,2125,107-35-7,LC/MS Pos Early +519,myristate (14:0),5440,227.20165,Lipid,Long Chain Saturated Fatty Acid,1439,TUNFSRHWOTWDNC-UHFFFAOYAZ,OC(CCCCCCCCCCCCC)=O,10539,C06424,HMDB00806,11005,1365,544-63-8,LC/MS Neg +533,urea,700,121.07201,Amino Acid,Urea cycle; Arginine and Proline Metabolism,441,XSQUKJJJFZCRTK-UHFFFAOYAF,O=C(N)N,1143,C00086,HMDB00294,1176,1670,57-13-6,LC/MS Pos Early +535,uridine,1457.6,243.06226,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4083,DRTQHJPVMGBUCF-XVFCMESIBG,OC1C(N(C=CC2=O)C(N2)=O)OC(CO)C1O,5807,C00299,HMDB00296,6029,606,58-96-8,LC/MS Neg +536,2'-deoxyuridine,1100,273.07281,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4099,MXHRCPNRJAMMIM-SHYZEUOFBK,O=C(NC1=O)N(C=C1)C(CC2O)OC2CO,13118,C00526,HMDB00012,13712,1412,951-78-0,LC/MS Polar +537,trans-urocanate,1882.5,137.03565,Amino Acid,Histidine Metabolism,74,LOIYMIARKYCTBW-OWOJBTEDBA,O=C(O)/C=C/C1=CNC=N1,643824,C00785,HMDB00301,736715,607,104-98-3,LC/MS Polar +561,glutamate,1500,148.06044,Amino Acid,Glutamate Metabolism,42,WHUUTDBJXJRKMK-UHFFFAOYAD,O=C(O)[C@@H](N)CCC(O)=O,591,C00025,HMDB00148,611,57,56-86-0,LC/MS Pos Early +563,glutamine,1291,147.07642,Amino Acid,Glutamate Metabolism,43,ZDXPYRJPNDTMRX-VKHMYHEABV,OC([C@@H](N)CCC(N)=O)=O,5746,C00064,HMDB00641,5961,53,56-85-9,LC/MS Pos Early +564,threonine,1514,120.06552,Amino Acid,"Glycine, Serine and Threonine Metabolism",16,AYFVYJQAPQTCCC-GBXIJSLDBG,N[C@H](C(O)=O)[C@H](O)C,6051,C00188,HMDB00167,6288,1284,72-19-5,LC/MS Pos Early +565,tryptophan,2986,205.09716,Amino Acid,Tryptophan Metabolism,241,QIVBCDIJIAJPQS-VIFPVBQEBP,O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2,6066,C00078,HMDB00929,6305,54,73-22-3,LC/MS Pos Early +566,valine,909.4,116.0717,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",373,KZSNJWFQEVHDMF-BYPYZUCNBW,N[C@H](C(O)=O)C(C)C,6050,C00183,HMDB00883,6287,1649,72-18-4,LC/MS Neg +572,glucose,2342,225.06159,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1164,WQZGKKKJIJFFOK-DVKNGEFBBQ,O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,71358,C00031,HMDB00122,5793,48152,50-99-7,LC/MS Polar +796,alpha-ketobutyrate,940,101.02442,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",410,TYEYBOSBBBHJIV-REWHXWOFAN,OC(C(CC)=O)=O,2829426,C00109,HMDB00005,58,4968,600-18-0,LC/MS Polar +799,betaine,1064,118.08626,Amino Acid,"Glycine, Serine and Threonine Metabolism",6,KWIUHFFTVRNATP-UHFFFAOYAI,O=C(C[N+](C)(C)C)[O-],"242,19951173",C00719,HMDB00043,247,3141,107-43-7,LC/MS Pos Early +800,cysteine,1475,122.02703,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",411,XUJNEKJLAYXESH-REOHCLBHBU,SC[C@H](N)C(O)=O,5653,C00097,HMDB00574,5862,1868,52-90-4;56-89-3,LC/MS Pos Early +803,mannose,2200,225.06159,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",1290,GZCGUPFRVQAUEE-KVTDHHQDBB,O[C@@H]1C(CO)O[C@@H](O)[C@@H](O)[C@H]1O,141983,C00159,HMDB00169,18950,48153,3458-28-4,LC/MS Polar +806,dimethylglycine,1104,104.07061,Amino Acid,"Glycine, Serine and Threonine Metabolism",5,FFDGPVCHZBVARC-UHFFFAOYAX,CN(C)CC(O)=O,653,C01026,HMDB00092,673,5086,1118-68-9,LC/MS Pos Early +811,alanine,1700,90.05496,Amino Acid,Alanine and Aspartate Metabolism,28,QNAYBMKLOCPYGJ-REOHCLBHBS,O=C(O)[C@@H](N)C,5735,C00041,HMDB00161,5950,1126,56-41-7,LC/MS Pos Early +815,tyrosine,2430,182.08117,Amino Acid,Tyrosine Metabolism,156,OUYCCCASQSFEME-QMMMGPOBBZ,N[C@@H](CC1=CC=C(O)C=C1)C(O)=O,5833,C00082,HMDB00158,6057,1299,60-18-4,LC/MS Pos Early +821,pseudouridine,1100,243.06226,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4085,HZIOZCLEXIYJAD-JWMKEVCDBU,O[C@]1([H])[C@@](O)([H])[C@](CO)([H])O[C@]1(C2=CNC(NC2=O)=O)[H],21403010,C02067,HMDB00767,15047,33442,1445-07-4,LC/MS Neg +823,pyruvate,1083,87.00877,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1180,LCTONWCANYUPML-REWHXWOFAD,CC(C(O)=O)=O,96901,C00022,HMDB00243,1060,48990,127-17-3,LC/MS Polar +825,uracil,1089.7,111.02,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4084,ISAKRJDGNUQOIC-UHFFFAOYAV,O=C(NC=C1)NC1=O,1141,C00106,HMDB00300,1174,605,66-22-8,LC/MS Polar +826,xylose,1727,195.05103,Carbohydrate,Pentose Metabolism,1208,PYMYPHUHKUWMLA-WISUUJSJBP,O=C[C@@H]([C@H]([C@@H](CO)O)O)O,85957,C00181,HMDB00098,135191,15581,609-06-3,LC/MS Polar +827,cytidine,2124,244.0928,Nucleotide,"Pyrimidine Metabolism, Cytidine containing",4114,UHDGCWIWMRVCDJ-XVFCMESIBD,OC[C@@H]1[C@H]([C@H]([C@H](N2C(N=C(C=C2)N)=O)O1)O)O,5940,C00475,HMDB00089,6175,514,65-46-3,LC/MS Pos Early +828,arabinose,1804.5,195.05103,Carbohydrate,Pentose Metabolism,1210,PYMYPHUHKUWMLA-WDCZJNDABW,O[C@@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O,59687,C00216,HMDB00646,66308,575,28697-53-2,LC/MS Polar +848,cotinine,2213,177.10224,Xenobiotics,Tobacco Metabolite,4450,UIKROCXWUNQSPJ-VIFPVBQEBC,O=C1CC[C@@H]([C@]2=CN=CC=C2)N1C,746405,,HMDB01046,854019,553,486-56-6,LC/MS Pos Early +849,caffeine,2106,195.08766,Xenobiotics,Xanthine Metabolism,4430,RYYVLZVUVIJVGH-UHFFFAOYAW,O=C(N(C)C1=C2N(C)C=N1)N(C)C2=O,2424,C07481,HMDB01847,2519,569,58-08-2,LC/MS Pos Early +878,fructose,2065,225.06159,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",1284,BJHIKXHVCXFQLS-UYFOZJQFBH,OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O,5764,C00095,HMDB00660,5984,48195,57-48-7,LC/MS Polar +880,adenine,2221,136.06178,Nucleotide,"Purine Metabolism, Adenine containing",4012,GFFGJBXGBJISGV-UHFFFAOYAT,NC1=NC=NC2=C1N=CN2,185,C00147,HMDB00034,190,554,73-24-5,LC/MS Pos Early +882,thymine,1654,125.03565,Nucleotide,"Pyrimidine Metabolism, Thymine containing",4138,RWQNBRDOKXIBIV-UHFFFAOYAL,O=C1C(C)=CNC(N1)=O,1103,C00178,HMDB00262,1135,604,65-71-4,LC/MS Neg +888,caprate (10:0),5090.7,171.13905,Lipid,Medium Chain Fatty Acid,1426,GHVNFZFCNZKVNT-UHFFFAOYAC,CCCCCCCCCC(O)=O,2863,C01571,HMDB00511,2969,1642,334-48-5,LC/MS Neg +891,margarate (17:0),5731,269.2486,Lipid,Long Chain Saturated Fatty Acid,1444,KEMQGTRYUADPNZ-UHFFFAOYAT,O=C(O)CCCCCCCCCCCCCCCC,10033,,HMDB02259,10465,1121,506-12-7,LC/MS Neg +892,nonadecanoate (19:0),6068,297.2799,Lipid,Long Chain Saturated Fatty Acid,1448,ISYWECDDZWTKFF-UHFFFAOYAR,CCCCCCCCCCCCCCCCCCC(O)=O,12071,C16535,HMDB00772,12591,1356,646-30-0,LC/MS Neg +893,arachidate (20:0),6240,311.29555,Lipid,Long Chain Saturated Fatty Acid,1449,VKOBVWXKNCXXDE-UHFFFAOYAB,CCCCCCCCCCCCCCCCCCCC(O)=O,10035,C06425,HMDB02212,10467,1118,506-30-9,LC/MS Neg +913,maltose,3329.4,387.11442,Carbohydrate,Glycogen Metabolism,1237,GUBGYTABKSRVRQ-ASMJPISFBF,O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O)O)O)O,388469,C00208,HMDB00163,10991489,15586,6363-53-7,LC/MS Polar +917,asparagine,1225,133.06077,Amino Acid,Alanine and Aspartate Metabolism,39,DCXYFEDJOCDNAF-REOHCLBHBD,NC(C[C@H](N)C(O)=O)=O,6031,C00152,HMDB00168,6267,512,70-47-3,LC/MS Pos Early +923,dihydroorotate,1910,157.02548,Nucleotide,"Pyrimidine Metabolism, Orotate containing",4070,UFIVEPVSAGBUSI-UHFFFAOYAI,O=C(C(NC1=O)CC(N1)=O)O,628,C00337,HMDB03349,648,601,155-54-4,LC/MS Polar +925,heptanoate (7:0),3670,129.0921,Lipid,Medium Chain Fatty Acid,1422,MNWFXJYAOYHMED-UHFFFAOYAP,CCCCCCC(O)=O,7803,C17714,HMDB00666,8094,1644,111-14-8,LC/MS Neg +926,caproate (6:0),2713.7,115.07645,Lipid,Medium Chain Fatty Acid,1421,FUZZWVXGSFPDMH-UHFFFAOYAY,CCCCCC(O)=O,8552,C01585,HMDB00535,8892,32489,142-62-1,LC/MS Neg +932,caprylate (8:0),4362,143.10775,Lipid,Medium Chain Fatty Acid,1423,WWZKQHOCKIZLMA-UHFFFAOYAH,CCCCCCCC(O)=O,370,C06423,HMDB00482,379,32492,124-07-2,LC/MS Neg +935,sucrose,3092,387.11442,Carbohydrate,Disaccharides and Oligosaccharides,1263,CZMRCDWAGMRECN-UGDNZRGBBE,OC[C@]1(O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]([C@@H]([C@@H](CO)O1)O)O,5768,C00089,HMDB00258,5988,1519,57-50-1,LC/MS Polar +936,pyridoxine (Vitamin B6),1657,168.06661,Cofactors and Vitamins,Vitamin B6 Metabolism,4299,LXNHXLLTXMVWPM-UHFFFAOYAQ,OC1=C(C)N=CC(CO)=C1CO,1025,C00314,HMDB02075,1054,608,58-56-0,LC/MS Neg +980,pentadecanoate (15:0),5521,241.2173,Lipid,Long Chain Saturated Fatty Acid,1441,WQEPLUUGTLDZJY-UHFFFAOYAK,O=C(O)CCCCCCCCCCCCCC,13249,C16537,HMDB00826,13849,1361,1002-84-2;10002-84-2,LC/MS Neg +1001,trans-4-hydroxyproline,1064,132.06552,Amino Acid,Urea cycle; Arginine and Proline Metabolism,468,PMMYEEVYMWASQN-DMTCNVIQBF,O[C@@H]1C[C@@H](C(O)=O)NC1,5605,C01157,HMDB00725,5810,32306,51-35-4,LC/MS Pos Early +1002,allantoin,1672,157.03671,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",3998,POJWUDADGALRAB-UHFFFAOYAE,O=C(N1)C(NC(N)=O)NC1=O,199,C02350,HMDB00462,204,1107,97-59-6,LC/MS Polar +1004,xanthine,2023,151.02615,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",3987,LRFVTYWOQMYALW-UHFFFAOYAT,O=C(N1)C(N=CN2)=C2NC1=O,1151,C00385,HMDB00292,1188,3147,69-89-6,LC/MS Polar +1021,5-oxoproline,738.5,128.03531,Amino Acid,Glutathione Metabolism,534,ODHCTXKNWHHXJC-VKHMYHEABY,O=C1CC[C@@H]([C@@](O)=O)N1,7127,C01879,HMDB00267,7405,1494,98-79-3,LC/MS Neg +1022,picolinate,910,124.03931,Amino Acid,Tryptophan Metabolism,267,SIOXPEMLGUPBBT-UHFFFAOYAC,O=C(O)C1=NC=CC=C1,993,C10164,HMDB02243,1018,1512,98-98-6,LC/MS Pos Early +1023,sarcosine,1280,90.05496,Amino Acid,"Glycine, Serine and Threonine Metabolism",4,FSYKKLYZXJSNPZ-UHFFFAOYAL,CNCC(O)=O,1057,C00213,HMDB00271,1088,1516,107-97-1,LC/MS Pos Early +1024,pantothenate,1498.7,218.10339,Cofactors and Vitamins,Pantothenate and CoA Metabolism,4192,GHOKWGTUZJEAQD-ZETCQYMHBS,O=C(NCCC(O)=O)[C@H](O)C(C)(C)CO,6361,C00864,HMDB00210,6613,1508,137-08-6,LC/MS Neg +1025,pipecolate,1050,128.0717,Amino Acid,Lysine Metabolism,125,HXEACLLIILLPRG-UHFFFAOYAL,OC([C@H]1NCCCC1)=O,826,C00408,HMDB00070,849,1444,4043-87-2,LC/MS Neg +1026,phosphoethanolamine,700,142.02638,Lipid,Phospholipid Metabolism,2142,SUHOOTKUPISOBE-UHFFFAOYAT,NCCOP(O)(O)=O,990,C00346,HMDB00224,1015,1600,1071-23-4,LC/MS Pos Early +1052,glycerate,2070.4,105.01933,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1184,RBNPOMFGQQGHHO-UHFFFAOYAE,O=C(O)C(O)CO,732,C00258,HMDB00139,752,1572,600-19-1,LC/MS Polar +1053,3-ureidopropionate,2230,131.04621,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4102,JSJWCHRYRHKBBW-UHFFFAOYAH,OC(CCNC(N)=O)=O,109,C02642,HMDB00026,111,3155,462-88-4,LC/MS Polar +1082,N-acetylleucine,2400,172.09791,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",302,WXNXCEHXYPACJF-ZETCQYMHBF,O=C(O)[C@H](CC(C)C)NC(C)=O,64075,C02710,HMDB11756,70912,1587,1188-21-2,LC/MS Neg +1083,N-acetylmethionine,1787,190.05434,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",391,XUYPXLNMDZIRQH-LURJTMIEBN,O=C(O)[C@H](CCSC)NC(C)=O,395338,C02712,HMDB11745,448580,1589,65-82-7,LC/MS Neg +1084,N-acetylvaline,1704,158.08226,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",374,IHYJTAOFMMMOPX-LURJTMIEBI,O=C(O)[C@@H](NC(C)=O)C(C)C,60154,,HMDB11757,66789,1591,96-81-1,LC/MS Neg +1087,erucate (22:1n9),6355.6,337.3112,Lipid,Long Chain Monounsaturated Fatty Acid,1479,DPUOLQHDNGRHBS-UHFFFAOYAW,OC(CCCCCCCCCCC\C=C/CCCCCCCC)=O,7924,C08316,HMDB02068,5281116,1552,112-86-7,LC/MS Neg +1090,"bilirubin (Z,Z)",1840,585.27076,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,4262,BPYKTIZUTYGOLE-IFADSCNNBS,CC(C(N\1)=O)=C(C=C)C1=C/C2=C(C)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(C)=C(/C=C4NC(C(C=C)=C/4C)=O)N3)N2,4444055,C00486,HMDB00054,5280352,43807,635-65-4,LC/MS Pos Late +1094,thyroxine,4808,775.67944,Amino Acid,Tyrosine Metabolism,233,XUIIKFGFIJCVMT-LBPRGKRZBS,OC1=C(I)C=C(OC2=C(I)C=C(C[C@H](N)C(O)=O)C=C2I)C=C1I,5614,C01829,HMDB01918,5819,2761,51-48-9,LC/MS Neg +1102,gamma-glutamyltyrosine,2518,311.12377,Peptide,Gamma-glutamyl Amino Acid,600,VVLXCWVSSLFQDS-QWRGUYRKBA,OC(C=C1)=CC=C1C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O,85142,,HMDB11741,94340,2734,7432-23-7,LC/MS Pos Early +1105,alpha-tocopherol,2522,430.37818,Cofactors and Vitamins,Tocopherol Metabolism,4215,GVJHHUAWPYXKBD-IEOSBIPEBS,CC1=C2C(O[C@@](CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C)(C)CC2)=C(C)C(C)=C1O,14265,C02477,HMDB01893,14985,1561,59-02-9;10191-41-0,LC/MS Pos Late +1110,N-acetylalanine,861,130.05096,Amino Acid,Alanine and Aspartate Metabolism,30,KTHDTJVBEPMMGL-VKHMYHEABO,O=C(O)[C@@H](NC(C)=O)C,79449,C02847,HMDB00766,88064,1585,97-69-8,LC/MS Neg +1111,vanillylmandelate (VMA),941,197.04555,Amino Acid,Tyrosine Metabolism,193,CGQCWMIAEPEHNQ-UHFFFAOYAY,OC(C(O)=O)C1=CC=C(O)C(OC)=C1,1207,C05584,HMDB00291,1245,1567,55-10-7,LC/MS Neg +1113,4-acetamidobutanoate,1350,146.08117,Amino Acid,Polyamine Metabolism,515,UZTFMUBKZQVKLK-UHFFFAOYAY,CC(NCCCC(O)=O)=O,17180,C02946,HMDB03681,18189,1558,3025-96-5,LC/MS Pos Early +1114,3-aminoisobutyrate,2190,104.07061,Nucleotide,"Pyrimidine Metabolism, Thymine containing",4141,QCHPKSFMDHPSNR-UHFFFAOYAN,O=C(O)C(C)CN,58481,C05145,HMDB03911,64956,1566,10569-72-9;214139-20-5,LC/MS Pos Early +1124,citrate,582,191.01973,Energy,TCA Cycle,1374,KRKNYBCHXYNGOX-UHFFFAOYAM,OC(CC(CC(O)=O)(O)C(O)=O)=O,305,C00158,HMDB00094,311,1564,77-92-9,LC/MS Neg +1128,2-aminobutyrate,2059,104.07061,Amino Acid,Glutathione Metabolism,535,QWCKQJZIFLGMSD-GSVOUGTGBL,N[C@H](CC)C(O)=O,388757,C02261,HMDB00650,439691,42374,1492-24-6,LC/MS Pos Early +1134,urate,757.1,167.02106,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",3996,LEHOTFFKMJEONL-UHFFFAOYAN,O=C1NC(NC(NC2=O)=O)=C2N1,,C00366,HMDB00289,1175,1604,69-93-2;120K5305,LC/MS Neg +1135,ursodeoxycholate,5055,391.28538,Lipid,Secondary Bile Acid Metabolism,3371,RUDATBOHQWOJDD-UZVSRGJWBC,O[C@@H]1[C@@]2([H])[C@]3([H])CC[C@@]([C@@H](CCC(O)=O)C)([H])[C@@]3(C)CC[C@]2([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])C1,29131,C07880,HMDB00946,31401,1605,128-13-2,LC/MS Neg +1136,valerate (5:0),1718,101.0608,Lipid,Short Chain Fatty Acid,1420,NQPDZGIKBAWPEJ-UHFFFAOYAU,OC(CCCC)=O,7701,C00803,HMDB00892,7991,33443,109-52-4,LC/MS Neg +1137,oleoyl ethanolamide,6450,324.2908,Lipid,Endocannabinoid,2065,BOWVQLFMWHZBEF-KTKRTIGZBW,O=C(NCCO)CCCCCCC/C=C\CCCCCCCC,4446574,,HMDB02088,5283454,38102,11-58-0;111-58-0,LC/MS Neg +1140,gamma-glutamylglutamine,1430,276.11902,Peptide,Gamma-glutamyl Amino Acid,589,JBFYFLXEJFQWMU-WDSKDSINBP,O=C(N)CC[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O,133013,C05283,HMDB11738,150914,2730,10148-81-9,LC/MS Pos Early +1141,4-hydroxyphenylpyruvate,1690,179.03498,Amino Acid,Tyrosine Metabolism,167,KKADPXVIOXHVKN-UHFFFAOYAH,OC1=CC=C(CC(C(O)=O)=O)C=C1,954,C01179,HMDB00707,979,1669,156-39-8,LC/MS Neg +1143,butyrate/isobutyrate (4:0),1062,87.04515,Lipid,Short Chain Fatty Acid,1419,FERIUCNNQQJTOY-UHFFFAOYAP,OC(CCC)=O,259,C00246,HMDB00039,264,40605,109-92-6,LC/MS Neg +1161,tigloylglycine,1926,158.08117,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",362,WRUSVQOKJIDBLP-HWKANZROBR,O=C(O)CNC(/C(C)=C/C)=O,4945715,,HMDB00959,6441567,1598,35842-45-6,LC/MS Pos Early +1162,N-acetylneuraminate,660,310.11326,Carbohydrate,Aminosugar Metabolism,1354,KBGAYAKRZNYFFG-BOHATCBPBL,OC1(C(O)=O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1,10292217,C00270,HMDB00230,439197,32377,131-48-6,LC/MS Pos Early +1215,N-acetylglucosaminylasparagine,1212,336.14015,Carbohydrate,Aminosugar Metabolism,1365,YTTRPBWEMMPYSW-VFFCQLMOBE,O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](NC(CC(N)C(O)=O)=O)[C@@H]1NC(C)=O,21403014,C04540,HMDB00489,123826,48149,2776-93-4,LC/MS Pos Early +1221,creatine,763,130.0622,Amino Acid,Creatine Metabolism,483,CVSVTCORWBXHQV-UHFFFAOYAV,CN(C(N)=N)CC(O)=O,566,C00300,HMDB00064,586,27718,57-00-1,LC/MS Neg +1224,"cys-gly, oxidized",925,353.0595,Amino Acid,Glutathione Metabolism,533,KDJVKDYFFTWHBO-UHFFFAOYAK,O=C(NCC(O)=O)C(N)CSSCC(N)C(NCC(O)=O)=O,295316,,,333293,18368,7729-20-6,LC/MS Neg +1227,"2,3-diphosphoglycerate",555,264.952,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1172,XOHUEYCVLUUEJJ-UWTATZPHBL,O=C(O)[C@H](OP(O)(O)=O)COP(O)(O)=O,161681,C01159,HMDB01294,186004,15664,102783-53-9,LC/MS Neg +1230,estrone 3-sulfate,4417.3,349.11152,Lipid,Estrogenic Steroids,3302,JKKFKPJIXZFSSB-PNZZERNXBB,C[C@@](CC1)(C2=O)[C@](CC2)([H])[C@@](CC3)([H])[C@]1([H])C(C=C4)=C3C=C4OS(O)(=O)=O,16740220,C02538,HMDB01425,3001028,18474,438-67-5,LC/MS Neg +1231,dihomo-linoleate (20:2n6),5730,307.26425,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1502,XSXIVVZCUAHUJO-HZJYTTRNBM,O=C(O)CCCCCCCCC/C=C\C/C=C\CCCCC,4944228,C16525,HMDB05060,6439848,17805,2091-39-6,LC/MS Neg +1235,gamma-glutamylhistidine,2740,285.11935,Peptide,Gamma-glutamyl Amino Acid,591,PXVCMZCJAUJLJP-YUMQZZPRBD,O=C(O)[C@@H](N)CCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O,5380197,,,7017195,18245,37460-15-4,LC/MS Pos Early +1239,2-hydroxystearate,5695,299.25917,Lipid,"Fatty Acid, Monohydroxy",1888,KIHBGTRZFAVZRV-UHFFFAOYAD,OC([C@H](O)CCCCCCCCCCCCCCCC)=O,62625,C03045,,69417,17945,629-22-1,LC/MS Neg +1242,N1-methyladenosine,2120,282.11969,Nucleotide,"Purine Metabolism, Adenine containing",4018,QQBGTSSELNKRID-IOSLPCCCBM,N=C1C2=C(N([C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)C=N2)N=CN1C,4573813,C02494,HMDB03331,27476,15650,15763-06-1,LC/MS Pos Early +1254,glycerol,758,91.04007,Lipid,Glycerolipid Metabolism,2732,PEDCQBHIVMGVHV-UHFFFAOYAF,OC(CO)CO,733,C00116,HMDB00131,753,15122,56-81-5,LC/MS Neg +1256,choline,1961,104.10699,Lipid,Phospholipid Metabolism,2136,CRBHXDCYXIISFC-UHFFFAOYAW,[O-]CC[N+](C)(C)C,149278,C00114,HMDB00097,305,15506,67-48-1,LC/MS Pos Early +1258,anthranilate,2606,120.0444,Amino Acid,Tryptophan Metabolism,260,RWZYAGGXGHYGMB-UHFFFAOYAS,OC(C1=CC=CC=C1N)=O,222,C00108,HMDB01123,227,57746,118-92-3,LC/MS Pos Early +1268,gamma-glutamylleucine,1685,259.12994,Peptide,Gamma-glutamyl Amino Acid,593,MYFMARDICOWMQP-YUMQZZPRBM,CC(C)C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O,133115,,HMDB11171,151023,18369,2566-39-4,LC/MS Neg +1342,3-methoxytyrosine,2555,212.09174,Amino Acid,Tyrosine Metabolism,195,PFDUUKDQEHURQC-ZETCQYMHBZ,COC1=C(O)C=CC(C[C@@H](C(O)=O)N)=C1,8948,,HMDB01434,1670,12017,300-48-1,LC/MS Pos Early +1382,fluoxetine,1025,310.14133,Xenobiotics,Drug - Psychoactive,5536,RTHCYVBBDHJXIQ-UHFFFAOYAV,FC(F)(F)C(C=C1)=CC=C1OC(C2=CC=CC=C2)CCNC,3269,D00326,,3386,44619,59333-67-4,LC/MS Pos Late +1383,4-acetamidophenol,1670,152.07061,Xenobiotics,"Drug - Analgesics, Anesthetics",5126,RZVAJINKPMORJF-UHFFFAOYAA,OC1=CC=C(NC(C)=O)C=C1,1906,C06804,HMDB01859,1983,12032,103-90-2,LC/MS Pos Early +1384,naproxen,4155,229.08702,Xenobiotics,"Drug - Analgesics, Anesthetics",5141,CMWTZPSULFXXJA-VIFPVBQEBN,COC1=CC=C2C(C=CC([C@H](C)C(O)=O)=C2)=C1,137720,C01517,HMDB01923,156391,12122,22204-53-1,LC/MS Neg +1388,topiramate,4021,338.09151,Xenobiotics,Drug - Neurological,5489,KJADKKWYZYXHBB-XBWDGYHZBQ,CC1(OC2COC3(OC(C)(OC3C2O1)C)COS(N)(=O)=O)C,4447672,C07502,HMDB05034,5284627,2772,97240-79-4,LC/MS Neg +1442,beta-hydroxyisovalerate,1027,117.05572,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",328,4000,CC(C)(O)CC(O)=O,62571,,HMDB00754,69362,12129,625-08-1,LC/MS Neg +1487,ibuprofen,4925,205.1234,Xenobiotics,"Drug - Analgesics, Anesthetics",5144,HEFNNWSXXWATRW-UHFFFAOYAB,CC(C1=CC=C(CC(C)C)C=C1)C(O)=O,3544,D00126,HMDB01925,3672,17799,15687-27-1,LC/MS Neg +1489,palmitoyl ethanolamide,6300,298.27515,Lipid,Endocannabinoid,2068,HXYVTAGFYLMHSO-UHFFFAOYAE,CCCCCCCCCCCCCCCC(NCCO)=O,4509,C16512,HMDB02100,4671,38165,544-31-0,LC/MS Neg +1518,N-palmitoyl-sphingosine (d18:1/16:0),2893,538.51937,Lipid,Ceramides,2905,YDNKGFDKKRUKPY-TURZORIXBD,OC[C@@H]([C@H](O)/C=C/CCCCCCCCCCCCC)NC(CCCCCCCCCCCCCCC)=O,4446677,,HMDB04949,5283564,44877,24696-26-2,LC/MS Pos Late +1526,1-palmitoyl-2-oleoyl-GPE (16:0/18:1),2600,718.53813,Lipid,Phosphatidylethanolamine (PE),2306,FHQVHHIBKUMWTI-OTMQOFQLBI,CCCCCCCC\C=C/CCCCCCCC(O[C@](COC(CCCCCCCCCCCCCCC)=O)(COP([O-])(OCC[N+]([H])([H])[H])=O)[H])=O,4446615,,HMDB05320,5283496,19263,26662-94-2,LC/MS Pos Late +1528,1-palmitoyl-2-linoleoyl-GPI (16:0/18:2),910,833.51845,Lipid,Phosphatidylinositol (PI),2433,BSNJSZUDOMPYIR-DMDPBSJXBZ,O=C(CCCCCCC/C=C\C/C=C\CCCCC)O[C@@H](COP(OC1C(O)C(O)C(O)C(O)C1O)(O)=O)COC(CCCCCCCCCCCCCCC)=O,21403024,,HMDB09784,,52450,,LC/MS Polar +1537,1-palmitoyl-2-linoleoyl-GPC (16:0/18:2),2160,758.56944,Lipid,Phosphatidylcholine (PC),2188,JLPULHDHAOZNQI-ZTIMHPMXBU,O=P([O-])(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OCC[N+](C)(C)C,4450224,,HMDB07973,5287971,42446,40811-94-7,LC/MS Pos Late +1538,stearoyl sphingomyelin (d18:1/18:0),2450,731.60615,Lipid,Sphingomyelins,2988,LKQLRGMMMAHREN-YJFXYUILBI,CCCCCCCCCCCCCCCCCC(N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H])=O,4956085,C00550,HMDB01348,6453725,19503,85187-10-6;85187-10-6,LC/MS Pos Late +1539,1-palmitoyl-2-oleoyl-GPC (16:0/18:1),2450,760.58509,Lipid,Phosphatidylcholine (PC),2185,WTJKGGKOPKCXLL-MRCUWXFGBH,O=C(CCCCCCC/C=C\CCCCCCCC)O[C@@H](COC(CCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O,4940699,,HMDB07972,6436017,52461,26853-31-6;26853-31-6,LC/MS Pos Late +1547,N-stearoyl-sphingosine (d18:1/18:0)*,3392,566.55067,Lipid,Ceramides,2909,VODZWWMEJITOND-NXCSZAMKBA,OC[C@H](NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC,4446678,,HMDB04950,5283565,54979,104404-17-3,LC/MS Pos Late +1628,glycochenodeoxycholate,5236.1,448.30684,Lipid,Primary Bile Acid Metabolism,3330,GHCZAUBVMUEKKP-UHFFFAOYAS,O=C(NCC(O)=O)CC[C@@H](C)[C@@H]1[C@](CC[C@H]2[C@@]3([H])[C@H](O)C[C@@]4([H])C2(C)CC[C@@H](O)C4)(C)[C@]3([H])CC1,,C05466,HMDB00637,12544,32346,16564-43-5,LC/MS Neg +1629,taurochenodeoxycholate,5250,498.28948,Lipid,Primary Bile Acid Metabolism,3331,BHTRKEVKTKCXOH-BJLOMENOBE,C[C@@]12[C@@]([H])(CC[C@@]2([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[C@@]([C@@H](C[C@]3([H])C[C@H](O)CC4)O)([H])[C@]([C@]34C)([H])CC1,343282,C05465,HMDB00951,387316,18494,6009-98-9,LC/MS Neg +1648,taurocholate,5150,514.28439,Lipid,Primary Bile Acid Metabolism,3324,WBWWGRHZICKQGZ-HZAMXZRMBW,C[C@@]12[C@@]([H])(CC[C@]2([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[C@@]([C@H](O)C[C@@]3([H])[C@@]4(CC[C@@H](O)C3)C)([H])[C@@]4([H])C[C@@H]1O,,C05122,HMDB00036,6675,18497,145-42-6,LC/MS Neg +1668,taurodeoxycholate,5257.4,498.28948,Lipid,Secondary Bile Acid Metabolism,3356,AWDRATDZQPNJFN-VAYUFCLWBR,C[C@@]12[C@@]([H])(CC[C@]2([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[C@@](CC[C@@]3([H])[C@@]4(CC[C@@H](O)C3)C)([H])[C@@]4([H])C[C@@H]1O,2015539,C05463,HMDB00896,2733768,12261,207737-97-1,LC/MS Neg +1869,2-hydroxyhippurate (salicylurate),2184,194.04588,Xenobiotics,Benzoate Metabolism,4316,ONJSZLXSECQROL-UHFFFAOYAK,O=C(C1=CC=CC=C1O)NCC(O)=O,9835,C07588,HMDB00840,10253,18281,487-54-7,LC/MS Neg +2028,metoprolol,3312,268.19072,Xenobiotics,Drug - Cardiovascular,5354,IUBSYMUCCVWXPE-UHFFFAOYAN,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,4027,D02358,HMDB01932,4171,18037,56392-17-7,LC/MS Pos Early +2029,azelate (C9-DC),2520,187.09758,Lipid,"Fatty Acid, Dicarboxylate",1610,BDJRBEYXGGNYIS-UHFFFAOYAK,O=C(O)CCCCCCCC(O)=O,2179,C08261,HMDB00784,2266,18362,123-99-9,LC/MS Polar +2048,3-(N-acetyl-L-cystein-S-yl) acetaminophen,2094,311.07072,Xenobiotics,"Drug - Analgesics, Anesthetics",5127,DVPRQNKJGQEICH-JTQLQIEIBK,O=C(C)NC1=CC(SC[C@@H](C(O)=O)NC(C)=O)=C(O)C=C1,75765,,,83967,45721,52372-86-8,LC/MS Neg +2049,4-acetaminophen sulfate,1792,230.01287,Xenobiotics,"Drug - Analgesics, Anesthetics",5128,IGTYILLPRJOVFY-UHFFFAOYAN,CC(NC1=CC=C(OS(=O)(O)=O)C=C1)=O,75741,C06804,HMDB59911,83939,37475,10066-90-7;32113-41-0,LC/MS Neg +2050,eicosapentaenoate (EPA; 20:5n3),5450,301.2173,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1492,JAZBEHYOTPTENJ-JLNKQSITBZ,O=C(O)CCC\C=C/C/C=C\C/C=C\C/C=C\C/C=C\CC,393682,C06428,HMDB01999,446284,18467,10-2005-9;10417-94-4,LC/MS Neg +2051,methylsuccinate,2800,131.03498,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",367,WXUAQHNMJWJLTG-UHFFFAOYAC,CC(C(O)=O)CC(O)=O,9922,,HMDB01844,10349,15745,498-21-5,LC/MS Polar +2054,ethylmalonate,2785,131.03498,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",366,UKFXDFUAPNAMPJ-UHFFFAOYAZ,CCC(C(O)=O)C(O)=O,11263,,HMDB00622,11756,15765,601-75-2,LC/MS Polar +100000007,carnitine,1978,162.11247,Lipid,Carnitine Metabolism,1850,PHIQHXFUZVPYII-ZCFIWIBFBS,[O-]C(C[C@@H](O)C[N+](C)(C)C)=O,10455,C00318,HMDB00062,10917,15500,461-05-2,LC/MS Pos Early +100000008,benzoate,1750,121.0295,Xenobiotics,Benzoate Metabolism,4326,WPYMKLBDIGXBTP-UHFFFAOYAD,OC(C1=CC=CC=C1)=O,238,C00180,HMDB01870,243,15778,65-85-0,LC/MS Neg +100000010,3-phenylpropionate (hydrocinnamate),2860,149.0608,Xenobiotics,Benzoate Metabolism,4417,XMIIGOLPHOKFCH-UHFFFAOYAR,OC(CCC1=CC=CC=C1)=O,10181339,C05629,HMDB00764,107,15749,501-52-0,LC/MS Neg +100000011,phenylacetate,2150,135.04515,Amino Acid,Phenylalanine Metabolism,149,WLJVXDMOQOGPHL-UHFFFAOYAR,O=C(O)CC1=CC=CC=C1,10181341,C07086,HMDB00209,999,15958,103-82-2,LC/MS Neg +100000014,hippurate,2106.9,178.05096,Xenobiotics,Benzoate Metabolism,4312,QIAFMBKCNZACKA-UHFFFAOYAD,O=C(C1=CC=CC=C1)NCC(O)=O,451,C01586,HMDB00714,464,15753,495-69-2,LC/MS Neg +100000015,xanthurenate,2236,206.04479,Amino Acid,Tryptophan Metabolism,263,FBZONXHGGPHHIY-UHFFFAOYAE,OC1=C2C(C(O)=CC(C(O)=O)=N2)=CC=C1,5497,C02470,HMDB00881,5699,15679,59-007,LC/MS Pos Early +100000016,suberate (C8-DC),2577.6,173.08193,Lipid,"Fatty Acid, Dicarboxylate",1607,TYFQFVWCELRYAO-UHFFFAOYAN,OC(CCCCCCC(O)=O)=O,10025,C08278,HMDB00893,10457,15730,505-48-6,LC/MS Polar +100000036,3-methyl-2-oxovalerate,2064.2,129.05572,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",355,JVQYSWDUAOAHFM-UHFFFAOYAW,CCC(C)C(C(O)=O)=O,46,C00671,HMDB03736,47,15676,1460-34-0;51829-07-3,LC/MS Neg +100000039,methionine sulfoxide,1272,166.05325,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",396,QEFRNWWLZKMPFJ-YGVKFDHGBW,O=C(O)[C@@H](N)CCS(C)=O,139840,C02989,HMDB02005,158980,18374,3226-65-1,LC/MS Pos Early +100000042,3-methylhistidine,906.3,168.07785,Amino Acid,Histidine Metabolism,69,JDHILDINMRGULE-LURJTMIEBU,N[C@H](C(O)=O)CC1=CN=CN1C,58494,C01152,HMDB00479,64969,15677,368-16-1,LC/MS Neg +100000043,4-acetamidophenylglucuronide,1400,326.08814,Xenobiotics,"Drug - Analgesics, Anesthetics",5129,IPROLSVTVHAQLE-UHFFFAOYAX,OC1C(C(O)=O)OC(OC2=CC=C(NC(C)=O)C=C2)C(O)C1O,3239926,,HMDB10316,83944,15736,120595-80-4,LC/MS Neg +100000044,anserine,1124.8,239.11496,Amino Acid,Histidine Metabolism,82,MYYIAHXIVFADCU-QMMMGPOBBJ,CN1C=NC=C1C[C@@H]([C@@](O)=O)NC(CCN)=O,100482,C01262,HMDB00194,112072,15747,10030-52-1,LC/MS Neg +100000054,5-hydroxylysine,2790,163.10772,Amino Acid,Lysine Metabolism,113,YSMODUONRAFBET-UHFFFAOYAX,N[C@@H](CCC(O)CN)C(O)=O,1002,C16741,HMDB00450,1029,15685,13204-98-3,LC/MS Pos Early +100000096,4-guanidinobutanoate,2320,146.09241,Amino Acid,Guanidino and Acetamido Metabolism,518,TUHVEAJXIMEOSA-UHFFFAOYAM,N=C(N)NCCCC(O)=O,486,C01035,HMDB03464,500,15681,463-003;463-00-3,LC/MS Pos Early +100000101,pimelate (C7-DC),2745,159.06628,Lipid,"Fatty Acid, Dicarboxylate",1604,WLJVNTCWHIRURA-UHFFFAOYAR,OC(CCCCCC(O)=O)=O,376,C02656,HMDB00857,385,15704,111-16-0,LC/MS Polar +100000257,glucuronate,3233.3,193.03537,Carbohydrate,Aminosugar Metabolism,1342,IAJILQKETJEXLJ-QTBDOELSBX,O[C@@H]1O[C@H]([C@](O)=O)[C@@H](O)[C@H](O)[C@H]1O,58552,C00191,HMDB00127,444791,15443,207300-70-7,LC/MS Polar +100000258,glycerol 3-phosphate,580,173.02095,Lipid,Glycerolipid Metabolism,2733,AWUCVROLDVIAJX-UHFFFAOYAM,O=P(O)(OCC(CO)O)O,734,C00093,HMDB00126,754,43847,29849-82-9,LC/MS Pos Early +100000263,imidazole lactate,2040,157.06077,Amino Acid,Histidine Metabolism,78,ACZFBYCNAVEFLC-YFKPBYRVBI,OC(C(O)=O)CC1=CN=CN1,389128,C05568,HMDB02320,793,15716,14403-45-3,LC/MS Pos Early +100000265,kynurenine,2739,209.09207,Amino Acid,Tryptophan Metabolism,253,YGPSJZOEDVAXAB-QMMMGPOBBJ,N[C@H](C(O)=O)CC(C1=CC=CC=C1N)=O,141580,C00328,HMDB00684,161166,15140,2922-83-0,LC/MS Pos Early +100000269,glycerophosphorylcholine (GPC),672,258.1101,Lipid,Phospholipid Metabolism,2140,SUHOQUVVVLNYQR-MRVPVSSYBR,O=P(OCC[N+](C)(C)C)([O-])OC[C@H](O)CO,571409,C00670,HMDB00086,71920,15990,28319-77-9,LC/MS Pos Early +100000275,maltotetraose,910,665.21458,Carbohydrate,Glycogen Metabolism,1232,LUEWUZLMQUOBSB-ZLBHSGTGBQ,O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@@H]1O,393830,C02052,HMDB01296,446495,15910,34612-38-9,LC/MS Neg +100000282,N-acetylglutamate,1050,190.071,Amino Acid,Glutamate Metabolism,45,RFMMMVDNIPUKGG-QUCRTXIXBK,O=C(O)CC[C@@H](C(O)=O)NC(C)=O,1266066,C00624,HMDB01138,70914,15720,5817-08-3,LC/MS Pos Early +100000295,tartarate,615.3,149.00916,Xenobiotics,Food Component/Plant,4879,FEWJPZIEWOKRBE-UHFFFAOYAZ,OC([C@H](O)[C@@H](O)C(O)=O)=O,852,C00898,HMDB00956,444305,15336,87-69-4;6106-24-7,LC/MS Neg +100000406,ribitol,1789.6,151.06119,Carbohydrate,Pentose Metabolism,1203,HEBKCHPVOIAQTA-ZXFHETKHBG,OC[C@@H](O)[C@@H](O)[C@@H](O)CO,10254628,C00474,HMDB00508,6912,15772,488-81-3,LC/MS Polar +100000409,2-isopropylmalate,725,175.06119,Xenobiotics,Food Component/Plant,4592,BITYXLXUCSKTJS-UHFFFAOYAE,OC(CC(O)=O)(C(C)C)C(O)=O,76,C02504,HMDB00402,77,15667,3237-44-3,LC/MS Neg +100000436,glycodeoxycholate,5281,448.30684,Lipid,Secondary Bile Acid Metabolism,3355,WVULKSPCQVQLCU-ZGFCPQMKBG,O=C(NCC(O)=O)CC[C@@H](C)[C@@H]1[C@@]2(C)[C@@H](O)C[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])CC[C@@]3([H])[C@@]2(CC1)[H],,C05464,HMDB00631,3035026,18477,360-65-6,LC/MS Neg +100000437,theophylline,2356.9,179.05745,Xenobiotics,Xanthine Metabolism,4433,ZFXYFBGIUFBOJW-UHFFFAOYAT,O=C(N1C)C(N=CN2)=C2N(C)C1=O,2068,C07130,HMDB01889,2153,18394,58-55-9,LC/MS Neg +100000442,quinate,2432.9,191.05611,Xenobiotics,Food Component/Plant,4714,AAWZDTNXLSGCEK-WYWMIBKRBU,O[C@@]1([C@](O)(C[C@@](C(O)=O)(C[C@]1(O)[H])O)[H])[H],10246715,C00296,HMDB03072,6508,18335,77-95-2,LC/MS Polar +100000445,theobromine,1600,181.07201,Xenobiotics,Xanthine Metabolism,4432,YAPQBXQYLJRXSA-UHFFFAOYAW,CN1C=NC(N(C(N2)=O)C)=C1C2=O,5236,C07480,HMDB02825,5429,18392,83-67-0,LC/MS Pos Early +100000447,gentisate,905,153.01933,Amino Acid,Tyrosine Metabolism,210,WXTMDXOMEHJXQO-UHFFFAOYAO,O=C(O)C1=CC(O)=CC=C1O,3350,C00628,HMDB00152,3469,18280,490-79-9,LC/MS Polar +100000453,paraxanthine,2279,179.05745,Xenobiotics,Xanthine Metabolism,4431,QUNWUDVFRNGTCO-UHFFFAOYAS,O=C(N2C)NC1=C(N(C)C=N1)C2=O,4525,C13747,HMDB01860,4687,18254,611-59-6,LC/MS Neg +100000463,indolelactate,2286,204.06661,Amino Acid,Tryptophan Metabolism,279,XGILAAMKEQUXLS-UHFFFAOYAH,OC(C(O)=O)CC1=CNC2=C1C=CC=C2,83867,C02043,HMDB00671,92904,18349,832-97-3,LC/MS Neg +100000467,3-indoxyl sulfate,2222.2,212.0023,Amino Acid,Tryptophan Metabolism,294,BXFFHSIDQOFMLE-UHFFFAOYAB,O=S(OC2=CNC1=CC=CC=C12)(O)=O,9840,,HMDB00682,10258,27672,2642-37-7,LC/MS Neg +100000491,gamma-glutamylphenylalanine,1825,293.11429,Peptide,Gamma-glutamyl Amino Acid,597,XHHOHZPNYFQJKL-QWRGUYRKBO,O=C(O)[C@H](CC1=CC=CC=C1)NC(CC[C@@H](C(O)=O)N)=O,99868,,HMDB00594,111299,33422,7432-24-8,LC/MS Neg +100000551,4-methyl-2-oxopentanoate,2170,129.05571,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",308,BKAJNAXTPSGJCU-UHFFFAOYAG,CC(C)CC(C(O)=O)=O,69,C00233,HMDB00695,70,22116,816-66-0,LC/MS Neg +100000579,ritalinic acid,3207,220.13321,Xenobiotics,Drug - Neurological,5515,INGSNVSERUZOAK-UHFFFAOYAC,O=C(O)C(C1CCCCN1)C2=CC=CC=C2,78360,,HMDB42008,86863,22196,19395-41-6,LC/MS Pos Early +100000580,"1,5-anhydroglucitol (1,5-AG)",802,163.06119,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1161,MPCAJMNYNOGXPB-SLPGGIOYBT,O[C@@H]1[C@@H](CO)OC[C@H](O)[C@H]1O,,C07326,HMDB02712,64960,20675,154-58-5,LC/MS Neg +100000584,2-arachidonoylglycerol (20:4),6170,303.23293,Lipid,Monoacylglycerol,2764,RCRCTBLIHCHWDZ-DOFZRALJBN,CCCCC\C=C/C\C=C/C\C=C/C/C=C\CCCC(OC(CO)CO)=O,4445451,C13856,HMDB04666,5282280,19266,53847-30-6,LC/MS Neg +100000616,1-stearoyl-2-arachidonoyl-GPI (18:0/20:4),3000,904.59096,Lipid,Phosphatidylinositol (PI),2452,KRTOMQDUKGRFDJ-OALUUITLBO,CCCCCCCCCCCCCCCCCC(OC[C@]([H])(COP(O)(O[C@](C(O)(C(O)(C(O)([C@](O)1[H])[H])[H])[H])([C@]1(O)[H])[H])=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O,21403055,,HMDB09815,,52449,383907-33-3,LC/MS Pos Late +100000626,sphingosine 1-phosphate,1375,380.25604,Lipid,Sphingosines,3044,DUYSYHSSBDVJSM-KRWOKUGFBM,OP([O-])(OC[C@@]([H])([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[NH3+])=O,4446673,C06124,HMDB00277,5283560,34445,26993-30-6,LC/MS Pos Late +100000639,1-stearoyl-2-oleoyl-GPS (18:0/18:1),3000,790.55926,Lipid,Phosphatidylserine (PS),2403,AJFWREUFUPEYII-PAHWMLEVBX,CCCCCCCCCCCCCCCCCC(OC[C@]([H])(COP(O)(OC[C@]([NH3+])(C([O-])=O)[H])=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)=O,7826037,,HMDB10163,9547087,19265,,LC/MS Pos Late +100000656,1-stearoyl-GPI (18:0),5794,599.32018,Lipid,Lysophospholipid,2613,LXUGKKVCSTYZFK-DYLKWFMLBW,[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCCCCCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O,21403067,,HMDB61696,,19324,796963-93-4,LC/MS Neg +100000657,"1,2-dipalmitoyl-GPC (16:0/16:0)",2450,734.56944,Lipid,Phosphatidylcholine (PC),2181,KILNVBDSWZSGLL-KXQOOQHDBV,CCCCCCCCCCCCCCCC(OC[C@]([H])(COP([O-])(OCC[N+](C)(C)C)=O)OC(CCCCCCCCCCCCCCC)=O)=O,398235,,HMDB00564,452110,19130,63-89-8,LC/MS Pos Late +100000665,docosahexaenoate (DHA; 22:6n3),5525,327.23295,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1495,MBMBGCFOFBJSGT-KUBAVDMBBZ,CC\C=C/C\C=C/C\C=C/C/C=C\C/C=C\C/C=C\CCC(O)=O,393183,C06429,HMDB02183,445580,44675,6217-54-5,LC/MS Neg +100000672,1-myristoyl-2-palmitoyl-GPC (14:0/16:0),2250,706.53813,Lipid,Phosphatidylcholine (PC),2165,RFVFQQWKPSOBED-PSXMRANNBM,CCCCCCCCCCCCCCCC(O[C@](COC(CCCCCCCCCCCCC)=O)(COP([O-])(OCC[N+](C)(C)C)=O)[H])=O,114798,,HMDB07869,129657,19258,69525-80-0,LC/MS Pos Late +100000687,ciprofloxacin,2724,392.12633,Xenobiotics,Drug - Antibiotic,5222,MYSWGUAQZAJSOK-UHFFFAOYAL,OC(C1=CN(C2CC2)C3=CC(N4CCNCC4)=C(F)C=C3C1=O)=O,2662,C05349,,4011971;2764,57614,85721-33-1,LC/MS Neg +100000706,alpha-hydroxyisocaproate,1840,131.07136,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",312,LVRFTAZAXQPQHI-YFKPBYRVBW,OC(C(CC(C)C)O)=O,75520,C03264,HMDB00746,83697,22132,10303-64-7,LC/MS Neg +100000707,maleate,2640,115.00368,Lipid,"Fatty Acid, Dicarboxylate",1602,VZCYOOQTPOCHFL-UPHRSURJBG,O=C(C=CC(O)=O)O,392248,C01384,HMDB00176,444266,20676,110-16-7,LC/MS Polar +100000708,isovalerate (i5:0),1564,101.0608,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",316,GWYFCOCPABKNJV-UHFFFAOYAV,CC(C)CC(O)=O,10001,C08262,HMDB00718,10430,44656,503-74-2,LC/MS Neg +100000711,4-acetylphenol sulfate,2375,215.00196,Xenobiotics,Benzoate Metabolism,4363,HOFGLAYWQRGTKC-UHFFFAOYAS,O=S(OC1=CC=C(C(C)=O)C=C1)(O)=O,3872009,,,4684006,44620,,LC/MS Neg +100000743,2-hydroxyoctanoate,3736.8,159.10266,Lipid,"Fatty Acid, Monohydroxy",1877,JKRDADVRIYVCCY-UHFFFAOYAG,O=C(C(CCCCCC)O)O,84994,,HMDB02264,94180,22036,617-73-2,LC/MS Neg +100000773,3-hydroxyoctanoate,3446,159.10266,Lipid,"Fatty Acid, Monohydroxy",1897,NDPLAKGOSZHTPH-UHFFFAOYAI,OC(CC(O)=O)CCCCC,24791,,HMDB01954,26613,22001,88930-08-9,LC/MS Neg +100000774,phenyllactate (PLA),2208,165.05571,Amino Acid,Phenylalanine Metabolism,145,VOXXWSYKYCBWHO-UHFFFAOYAI,OC(C(O)=O)CC1=CC=CC=C1,3715,C05607,HMDB00779,3848,22130,828-01-3,LC/MS Neg +100000776,palmitoylcarnitine (C16),1425,400.34214,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)",1788,XOMRRQXKHMYMOC-UHFFFAOYAU,[O-]C(CC(OC(CCCCCCCCCCCCCCC)=O)C[N+](C)(C)C)=O,448,C02990,HMDB00222,461,44681,6865-14-1,LC/MS Pos Late +100000781,hexanoylcarnitine (C6),3358,260.18564,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)",1770,VVPRQWTYSNDTEA-UHFFFAOYAN,O=C(CCCCC)OC(CC([O-])=O)C[N+](C)(C)C,4932273,,HMDB00705,6426853,32328,6920-35-0,LC/MS Pos Early +100000784,theanine,1180,173.09316,Xenobiotics,Food Component/Plant,4880,DATAGRPVKZEWHA-YFKPBYRVBS,N[C@@H](CCC(NCC)=O)C(O)=O,388498,C01047,HMDB34365,439378,22206,3081-61-6,LC/MS Neg +100000787,N-acetylaspartate (NAA),620.5,174.04079,Amino Acid,Alanine and Aspartate Metabolism,36,OTCCIMWXFLJLIA-BYPYZUCNBM,OC([C@@H](NC(C)=O)CC(O)=O)=O,58576,C01042,HMDB00812,65065,22185,997-55-7;997-55-7,LC/MS Neg +100000792,dehydroepiandrosterone sulfate (DHEA-S),4745,367.15846,Lipid,Androgenic Steroids,3213,CZWCKYRVOZZJNM-USOAJAOKBK,[H][C@@]1(CC[C@]2(C)[C@]3(CCC2=O)[H])[C@@]4(C)C(C[C@H](OS(=O)(O)=O)CC4)=CC[C@]13[H],12074,C04555,HMDB01032,12594,32425,651-48-9,LC/MS Neg +100000802,acetylcarnitine (C2),2282,204.12304,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Short Chain)",1766,RDHQFKQIGNGIED-MRVPVSSYBU,C[N+](C)(C)C[C@H](OC(C)=O)CC([O-])=O,5406074,C02571,HMDB00201,1,32198,5080-50-2,LC/MS Pos Early +100000808,cysteine s-sulfate,2273,199.96928,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",417,NOKPBJYHPHHWAN-REOHCLBHBK,N[C@H](C(O)=O)CSS(O)(=O)=O,102939,C05824,HMDB00731,115015,22176,1637-71-4,LC/MS Polar +100000840,tartronate (hydroxymalonate),610,118.99859,Xenobiotics,Food Component/Plant,5005,ROBFUDYVXSDBQM-UHFFFAOYAD,O=C(C(O)C(O)=O)O,44,C02287,HMDB35227,45,20693,80-69-3,LC/MS Neg +100000841,oxalate (ethanedioate),603,88.98803,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,4211,MUBZPKHOEPUJKR-UHFFFAOYAQ,O=C(O)C(O)=O,946,C00209,HMDB02329,971,20694,144-62-7,LC/MS Neg +100000846,erythritol,1491,167.05611,Xenobiotics,Food Component/Plant,4705,UNXHWFMMPAWVPI-UHFFFAOYAU,OCC(O)C(CO)O,13835932,C00503,HMDB02994,222285,20699,149-32-6,LC/MS Polar +100000861,"2,3-dihydroxypyridine",1420,112.03931,Xenobiotics,Food Component/Plant,4585,GGOZGYRTNQBSSA-UHFFFAOYAS,OC1=NC=CC=C1O,26153,,,28115,21132,16867-04-2,LC/MS Pos Early +100000870,saccharin,2000,181.99173,Xenobiotics,Food Component/Plant,4848,CVHZOJJKTDOEJC-UHFFFAOYAR,O=S(C1=CC=CC=C1C2=O)(N2)=O,4959,D01085,HMDB29723,5143,21151,81-07-2,LC/MS Neg +100000882,3-hydroxymyristate,5335,243.19656,Lipid,"Fatty Acid, Monohydroxy",1903,ATRNZOYKSNPPBF-UHFFFAOYAM,CCCCCCCCCCCC(O)CC(O)=O,15252,,,16064,21158,3422-31-9,LC/MS Neg +100000900,iminodiacetate (IDA),830,134.04479,Xenobiotics,Chemical,5792,NBZBKCUXIYYUSX-UHFFFAOYAF,O=C(O)CNCC(O)=O,8557,C19911,HMDB11753,8897,21025,142-73-4,LC/MS Pos Early +100000924,1-oleoylglycerol (18:1),6650,281.24858,Lipid,Monoacylglycerol,2746,RZRNAYUHWVFMIP-KTKRTIGZBM,O=C(OCC(O)CO)CCCCCCC/C=C\CCCCCCCC,4446588,,HMDB11567,5283468,21184,111-03-5,LC/MS Neg +100000936,3-methyl-2-oxobutyrate,1465,115.04006,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",379,QHKABHOOEWYVLI-UHFFFAOYAY,OC(C(C(C)C)=O)=O,48,C00141,HMDB00019,49,44526,3715-29-5,LC/MS Neg +100000939,"1,6-anhydroglucose",1175.5,207.05102,Xenobiotics,Food Component/Plant,4581,TWNIBLMWSKIRAT-VFUOTHLCBX,OC1C(CO2)OC2C(O)C1O,9587432,,HMDB00640,2724705,21049,498-07-7,LC/MS Polar +100000943,2-oleoylglycerol (18:1),6500,281.24858,Lipid,Monoacylglycerol,2762,UPWGQKDVAURUGE-KTKRTIGZBO,O=C(OC(CO)CO)CCCCCCC/C=C\CCCCCCCC,4478086,,HMDB11537,5319879,21232,3443-84-3,LC/MS Neg +100000961,homoarginine,2882,189.13461,Amino Acid,Urea cycle; Arginine and Proline Metabolism,449,QUOGESRFPZDMMT-YFKPBYRVBD,N[C@H](C(O)=O)CCCCNC(N)=N,8732,C01924,HMDB00670,9085,22137,156-86-5,LC/MS Pos Early +100000963,homocitrulline,3006.8,188.10406,Amino Acid,Urea cycle; Arginine and Proline Metabolism,450,XIGSAGMEBXLVJJ-YFKPBYRVBI,N[C@H](C(O)=O)CCCCNC(N)=O,58582,C02427,HMDB00679,65072,22138,1190-49-4,LC/MS Polar +100000987,2-linoleoylglycerol (18:2),6250,279.23293,Lipid,Monoacylglycerol,2763,IEPGNWMPIFDNSD-HZJYTTRNBY,O=C(OC(CO)CO)CCCCCCC/C=C\C/C=C\CCCCC,4517636,,HMDB11538,5365676,32506,3443-82-1,LC/MS Neg +100000997,3-hydroxydecanoate,4634.7,187.13396,Lipid,"Fatty Acid, Monohydroxy",1899,FYSSBMZUBSBFJL-UHFFFAOYAJ,OC(CC(O)=O)CCCCCCC,24790,,HMDB02203,26612,22053,5561-87-5,LC/MS Neg +100000998,citramalate,1224,166.071,Amino Acid,Glutamate Metabolism,61,XFTRTWQBIOMVPK-UHFFFAOYAT,OC(CC(O)(C)C(O)=O)=O,1051,C00815,HMDB00426,1081,22158,6236-10-8,LC/MS Pos Early +100001002,EDTA,643,291.08339,Xenobiotics,Chemical,5783,KCXVZYZYPLLWCC-UHFFFAOYAG,O=C(CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)O,5826,C00284,HMDB15109,6049,22163,60-00-4,LC/MS Neg +100001006,N-acetylglycine,826,118.04987,Amino Acid,"Glycine, Serine and Threonine Metabolism",2,OKJIRPAQVSHGFK-UHFFFAOYAB,O=C(O)C(NC(C)=O)[H],10507,,HMDB00532,10972,27710,543-24-8,LC/MS Pos Early +100001007,ribonate,2425,165.04046,Carbohydrate,Pentose Metabolism,1204,QXKAIJAYHKCRRA-BXXZVTAOBP,OC([C@H](O)[C@H](O)[C@H](O)CO)=O,4574162,C01685,HMDB00867,5460677,27731,5336-08-3,LC/MS Polar +100001022,threonate,2384,135.02989,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,4208,JPIJQSOTBSSVTP-GBXIJSLDBD,O=C(O)C(O)([H])C([H])(O)CO,133224,C01620,HMDB00943,151152,27738,70753-61-6,LC/MS Polar +100001026,galactonate,3085,195.05102,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",1310,RGHNJXZEOKUKBD-SQOUGZDYBY,O[C@H]([C@H]([C@H]([C@@H](CO)O)O)O)C(O)=O,114198,C00880,HMDB00565,128869,27719,299-28-5,LC/MS Polar +100001034,indoleacetate,2200,174.05605,Amino Acid,Tryptophan Metabolism,280,SEOVTRFCIGRIMH-UHFFFAOYAT,OC(CC1=CNC2=C1C=CC=C2)=O,780,C00954,HMDB00197,802,27513,6505-45-9,LC/MS Neg +100001040,1-linoleoylglycerol (18:2),6477,279.23293,Lipid,Monoacylglycerol,2747,WECGLUPZRHILCT-HZJYTTRNBQ,CCCCC/C=C\C/C=C\CCCCCCCC(OCC(O)CO)=O,4446589,,,5283469,27447,2277-28-3,LC/MS Neg +100001051,1-methylhistidine,1227,168.07785,Amino Acid,Histidine Metabolism,68,BRMWTNUJHUMWMS-LURJTMIEBU,N[C@H](C(O)=O)CC1=CN(C)C=N1,83153,C01152,HMDB00001,92105,30460,332-80-9,LC/MS Neg +100001054,butyrylcarnitine (C4),2860,232.15434,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),1699,QWYFHHGCZUCMBN-SECBINFHBA,CCCC(O[C@H](CC([O-])=O)C[N+](C)(C)C)=O,184820,C02862,HMDB02013,439829,32412,25576-40-3,LC/MS Pos Early +100001055,isobutyrylcarnitine (C4),2810,232.15434,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",382,,CC(C)C(O[C@@H](CC([O-])=O)C[N+](C)(C)C)=O,,,HMDB00736,168379,33441,25518-49-4,LC/MS Pos Early +100001064,glycolithocholate,5357.1,432.31193,Lipid,Secondary Bile Acid Metabolism,3366,XBSQTYHEGZTYJE-OETIFKLTBJ,O[C@@H](C[C@]1(CC[C@]([C@@]([H])2CC3)([H])[C@](CC[C@@]2(C)[C@]3([H])[C@@H](CCC(NCC(O)=O)=O)C)4[H])[H])CC[C@@]14C,103116,C15557,HMDB00698,115245,31912,474-74-8,LC/MS Neg +100001073,androsterone sulfate,5022,369.17411,Lipid,Androgenic Steroids,3226,ZMITXKRGXGRMKS-CZTOYULQBN,C[C@]1([C@](CC2)([H])[C@]3([H])CC[C@@]4([H])C[C@H](OS(=O)(O)=O)CC[C@]4(C)[C@@]3([H])CC1)C2=O,19988780,,HMDB02759,159663,31591,2479-86-9,LC/MS Neg +100001083,indolepropionate,2795,188.0717,Amino Acid,Tryptophan Metabolism,283,GOLXRNDWAUTYKT-UHFFFAOYAW,OC(CCC1=CNC2=C1C=CC=C2)=O,3613,,HMDB02302,3744,32405,830-96-6,LC/MS Neg +100001086,N-(2-furoyl)glycine,1525,168.03023,Xenobiotics,Food Component/Plant,4774,KSPQDMRTZZYQLM-UHFFFAOYAM,O=C(NCC(O)=O)C1=CC=CO1,20549,,HMDB00439,21863,31536,5657-19-2;5657-19-2,LC/MS Neg +100001092,trigonelline (N'-methylnicotinate),1388,138.05496,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,4180,WWNNZCOKKKDOPX-UHFFFAOYAV,C[N+]1=CC(C([O-])=O)=CC=C1,5369,C01004,HMDB00875,5570,32401,535-83-1,LC/MS Pos Early +100001102,dodecanedioate (C12-DC),2990,229.14453,Lipid,"Fatty Acid, Dicarboxylate",1617,TVIDDXQYHWJXFK-UHFFFAOYAC,OC(CCCCCCCCCCC(O)=O)=O,12213,C02678,HMDB00623,12736,32388,693-23-2,LC/MS Neg +100001104,N-acetyltyrosine,1680,222.07718,Amino Acid,Tyrosine Metabolism,157,CAHKINHBCWCHCF-JTQLQIEIBT,OC1=CC=C(C[C@@H](C(O)=O)NC(C)=O)C=C1,61606,,HMDB00866,68310,32390,537-55-3,LC/MS Neg +100001106,"1,3-dimethylurate",1671.4,195.05236,Xenobiotics,Xanthine Metabolism,4436,OTSBKHHWSQYEHK-UHFFFAOYAM,CN1C(N(C(N2)=C(C1=O)NC2=O)C)=O,63527,,HMDB01857,70346,32391,944-73-0,LC/MS Neg +100001108,3-methylxanthine,1700,165.0418,Xenobiotics,Xanthine Metabolism,4441,GMSNIKWWOQHZGF-UHFFFAOYAL,O=C1N(C)C2=C(N=CN2)C(N1)=O,63805,C16357,HMDB01886,70639,32445,1076-22-8,LC/MS Neg +100001112,3-hydroxylaurate,5175,215.16526,Lipid,"Fatty Acid, Monohydroxy",1902,MUCMKTPAZLSKTL-UHFFFAOYAV,OC(CC(CCCCCCCCC)O)=O,85026,,HMDB00387,94216,32457,53941-38-1,LC/MS Neg +100001121,pyridoxate,2185,182.04588,Cofactors and Vitamins,Vitamin B6 Metabolism,4305,HXACOUQIXZGNBF-UHFFFAOYAG,OC1=C(C(O)=O)C(CO)=CN=C1C,6467,C00847,HMDB00017,6723,31555,82-82-6,LC/MS Neg +100001126,gamma-glutamylvaline,2700,247.12885,Peptide,Gamma-glutamyl Amino Acid,601,SITLTJHOQZFJGG-UUEFVBAFBQ,O=C(N[C@H]([C@@](O)=O)C(C)C)CC[C@@H]([C@](O)=O)N,,,HMDB11172,7015683,43829,2746-34-1,LC/MS Pos Early +100001139,phenolphthalein beta-D-glucuronide,3520,493.11402,Xenobiotics,Chemical,5724,FXJYOZKDDSONLX-XADSOVDIBV,O[C@H]([C@H]([C@@H]([C@@H]([C@](O)=O)O1)O)O)[C@@H]1OC2=CC=C(C3(C4=CC=C(O)C=C4)OC(C5=C3C=CC=C5)=O)C=C2,2297558,,,3032634,32396,6820-54-8,LC/MS Neg +100001145,3-hydroxysebacate,1282,217.10814,Lipid,"Fatty Acid, Monohydroxy",1901,OQYZCCKCJQWHIE-UHFFFAOYAK,OC(CC(O)CCCCCCC(O)=O)=O,2285525,,HMDB00350,3017884,31943,73141-46-5,LC/MS Neg +100001148,5-hydroxyhexanoate,1267,131.07136,Lipid,"Fatty Acid, Monohydroxy",1912,YDCRNMJQROAWFT-UHFFFAOYAI,CC(O)CCCC(O)=O,149280,,HMDB00525,170748,31938,44843-89-2,LC/MS Neg +100001149,3-methylcrotonylglycine,1980,158.08117,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",326,PFWQSHXPNKRLIV-UHFFFAOYAM,O=C(O)CNC(/C=C(C)/C)=O,148224,,HMDB00459,169485,31940,33008-07-0,LC/MS Pos Early +100001150,propionylglycine,1502.5,130.05096,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),1703,WOMAZEJKVZLLFE-UHFFFAOYAY,O=C(CC)NCC(O)=O,89122,,HMDB00783,98681,31932,21709-90-0,LC/MS Polar +100001151,butyrylglycine,1470,144.06661,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),1700,WPSSBBPLVMTKRN-UHFFFAOYAS,O=C(CNC(CCC)=O)O,79766,,HMDB00808,88412,31850,20208-73-5,LC/MS Neg +100001162,propionylcarnitine (C3),2590,218.13869,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),1702,UFAHZIUFPNSHSL-UHFFFAOYAT,[O-]C(CC(OC(CC)=O)C[N+](C)(C)C)=O,96904,C03017,HMDB00824,107738,32452,17298-37-2,LC/MS Pos Early +100001167,pro-hydroxy-pro,2128,229.11829,Amino Acid,Urea cycle; Arginine and Proline Metabolism,470,ONPXCLZMBSJLSP-ALKRTJFJBT,OC([C@H]1N(C([C@H]2NCCC2)=O)CC(O)C1)=O,9847785,,HMDB06695,11673055,35127,18684-24-7,LC/MS Pos Early +100001170,3-hydroxy-2-ethylpropionate,975,117.05571,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",364,ZMZQVAUJTDKQGE-UHFFFAOYAZ,O=C(O)C(CC)CO,164207,,HMDB00396,188979,32397,4374-62-3,LC/MS Neg +100001178,3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF),2800,239.09249,Lipid,"Fatty Acid, Dicarboxylate",1636,WMCQWXZMVIETAO-UHFFFAOYAJ,CCCC1=C(C)C(C(O)=O)=C(CCC(O)=O)O1,110498,,HMDB61112,123979,31787,86879-39-2,LC/MS Neg +100001181,docosapentaenoate (n3 DPA; 22:5n3),5571,329.2486,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1494,YUFFSWGQGVEMMI-RCHUDCCIBW,O=C(O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC,,C16513,HMDB06528,6441454,32504,2234-74-4,LC/MS Neg +100001182,docosadienoate (22:2n6),6034,335.29555,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1509,HVGRZDASOHMCSK-AVQMFFATBO,CCCCC/C=C/C/C=C/CCCCCCCCCCCC(O)=O,4445934,C16533,HMDB61714,5282807,32415,7370-49-2,LC/MS Neg +100001193,adrenate (22:4n6),5678,331.26425,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1507,TWSWSIQAPQLDBP-CGRWFSSPBH,O=C(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)O,4445971,C16527,HMDB02226,5497181,32980,2091-25-0,LC/MS Neg +100001197,10-undecenoate (11:1n1),5085.8,183.13905,Lipid,Medium Chain Fatty Acid,1432,FRPZMMHWLSIFAZ-UHFFFAOYAJ,O=C(CCCCCCCCC=C)O[H],10771160,C13910,HMDB33724,14891,32497,1333-28-4,LC/MS Neg +100001198,myristoleate (14:1n5),5346.9,225.186,Lipid,Long Chain Monounsaturated Fatty Acid,1458,YWWVWXASSLXJHU-WAYWQWQTBZ,O=C(CCCCCCC/C=C\CCCC)O,4444564,C08322,HMDB02000,5281119,32418,544-64-9,LC/MS Neg +100001208,1-methyl-4-imidazoleacetate,2064,141.06586,Amino Acid,Histidine Metabolism,86,ZHCKPJGJQOPTLB-UHFFFAOYAW,O=C(O)CC1=CN(C)C=N1,68319,C05828,HMDB02820,75810,32350,2625-49-2,LC/MS Pos Early +100001211,sebacate (C10-DC),2147,201.11323,Lipid,"Fatty Acid, Dicarboxylate",1612,CXMXRPHRNRROMY-UHFFFAOYAE,OC(CCCCCCCCC(O)=O)=O,5004,C08277,HMDB00792,5192,32398,111-20-6,LC/MS Polar +100001216,delta-tocopherol,2259,402.3492,Cofactors and Vitamins,Tocopherol Metabolism,4219,GZIFEOYASATJEH-VHFRWLAGBS,OC1=CC(C)=C2O[C@@](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(C)CCC2=C1,83144,C14151,HMDB02902,92094,33418,119-13-1,LC/MS Pos Late +100001226,I-urobilinogen,4190,591.31881,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,4266,OBHRVMZSZIDDEK-UHFFFAOYAH,CC1=C(CC(NC2=O)C(CC)=C2C)NC(CC3=C(CCC(O)=O)C(C)=C(CC(NC4=O)C(C)=C4CC)N3)=C1CCC(O)=O,24980,C05790,HMDB04157,26818,32426,14684-37-8,LC/MS Neg +100001229,stearidonate (18:4n3),5395,275.20165,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1489,JIWBIWFOSCKQMA-LTKCOYKYBT,CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O,4471933,C16300,HMDB06547,5312508,33969,111174-40-4,LC/MS Neg +100001232,5-dodecenoate (12:1n7),5224,197.1547,Lipid,Medium Chain Fatty Acid,1436,IJBFSOLHRKELLR-FPLPWBNLBG,CCCCCC\C=C/CCCC(O)=O,4471803,,HMDB00529,5312378,33968,2430-94-6,LC/MS Neg +100001247,octanoylcarnitine (C8),950,288.21694,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)",1777,CXTATJFJDMJMIY-UHFFFAOYAP,[O-]C(CC(C[N+](C)(C)C)OC(CCCCCCC)=O)=O,110274,C02838,HMDB00791,123701,33936,3671-77-0,LC/MS Pos Late +100001250,tauro-beta-muricholate,4774,514.28439,Lipid,Primary Bile Acid Metabolism,3335,XSOLDPYUICCHJX-OEYGYFRSBZ,O=S(CCNC(CC[C@@H](C)[C@@]1([H])CCC2C3[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C)=O)(O)=O,147312,,HMDB00932,168408,33983,25696-60-0,LC/MS Neg +100001251,decanoylcarnitine (C10),1130,316.24824,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)",1784,LZOSYCMHQXPBFU-UHFFFAOYAC,[O-]C(CC(C[N+](C)(C)C)OC(CCCCCCCCC)=O)=O,8420677,,HMDB00651,10245190,33941,1492-27-9,LC/MS Pos Late +100001253,N-acetylglutamine,2140,187.07243,Amino Acid,Glutamate Metabolism,46,KSMRODHGGIIXDV-YFKPBYRVBV,OC([C@H](CCC(N)=O)NC(C)=O)=O,158492,C02716,HMDB06029,182230,33943,2490-97-3,LC/MS Polar +100001254,N-acetyltryptophan,2630,245.09316,Amino Acid,Tryptophan Metabolism,242,DZTHIGRZJZPRDV-LBPRGKRZBS,O=C(O)[C@@H](NC(C)=O)CC1=CNC2=C1C=CC=C2,610602,C03137,HMDB13713,700653,33959,1218-34-4,LC/MS Neg +100001256,N-acetylphenylalanine,2597,206.08226,Amino Acid,Phenylalanine Metabolism,135,CBQJSKKFNMDLON-JTQLQIEIBY,O=C(O)[C@@H](NC(C)=O)CC1=CC=CC=C1,67404,C03519,HMDB00512,74839,33950,2018-61-3,LC/MS Neg +100001262,gamma-glutamyl-epsilon-lysine,2725,276.1554,Peptide,Gamma-glutamyl Amino Acid,595,JPKNLFVGUZRHOB-YUMQZZPRBM,N[C@H](C(O)=O)CCCCNC(CC[C@@H](C(O)=O)N)=O,5378717,,HMDB03869,7015685,33934,17105-15-6,LC/MS Pos Early +100001263,1-palmitoyl-GPC (16:0),1525,496.33977,Lipid,Lysophospholipid,2495,ASWBNKHCZGQVJV-UHFFFAOYAM,O=P(OCC[N+](C)(C)C)([O-])OCC(O)COC(CCCCCCCCCCCCCCC)=O,78064,,HMDB10382,86554,33955,17364-16-8,LC/MS Pos Late +100001266,N-acetylarginine,2245,217.12952,Amino Acid,Urea cycle; Arginine and Proline Metabolism,455,SNEIUMQYRCDYCH-LURJTMIEBE,O=C(O)[C@@H](NC(C)=O)CCCNC(N)=N,60752,C02562,HMDB04620,67427,33953,155-84-0,LC/MS Pos Early +100001267,piperine,1168,286.14377,Xenobiotics,Food Component/Plant,4812,MXXWOMGUGJBKIW-YPCIICBEBY,O=C(N1CCCCC1)/C=C/C=C/C2=CC(OCO3)=C3C=C2,553590,C03882,HMDB29377,638024,33935,94-62-2,LC/MS Pos Late +100001269,campesterol,2873,383.36724,Lipid,Sterol,3106,SGNBVLSWZMBQTH-PODYLUTMBW,C[C@H](CC[C@@H](C)C(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C,151215,C01789,HMDB02869,173183,33997,474-62-4,LC/MS Pos Late +100001270,myristoylcarnitine (C14),1350,372.31084,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)",1786,PSHXNVGSVNEJBD-UHFFFAOYAV,O=C(CCCCCCCCCCCCC)OC(CC([O-])=O)C[N+](C)(C)C,4932274,,HMDB05066,6426854,33952,18822-89-4,LC/MS Pos Late +100001271,1-stearoyl-GPC (18:0),1606,524.37107,Lipid,Lysophospholipid,2504,IHNKQIMGVNPMTC-RUZDIDTEBJ,O[C@H](COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O,435389,,HMDB10384,497299,33961,19420-57-6,LC/MS Pos Late +100001272,1-oleoyl-GPC (18:1),1540,522.35542,Lipid,Lysophospholipid,2506,YAMUFBLWGFFICM-PTGWMXDIBX,O[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O,17240641,,HMDB02815,16081932,48258,19420-56-5,LC/MS Pos Late +100001274,N-acetylthreonine,1700,160.06153,Amino Acid,"Glycine, Serine and Threonine Metabolism",17,PEDXUVCGOLSNLQ-UHFFFAOYAC,CC(O)C(C(O)=O)NC(C)=O,3841173,,HMDB62557,152204,33939,17093-74-2,LC/MS Polar +100001276,N-acetylisoleucine,2600,174.11247,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",350,JDTWZSUNGHMMJM-MSZQBOFLBT,CC(N[C@H](C(O)=O)C(C)CC)=O,2081100,,HMDB61684,306109,33967,3077-46-1,LC/MS Pos Early +100001277,10-nonadecenoate (19:1n9),5780,295.26425,Lipid,Long Chain Monounsaturated Fatty Acid,1472,BBOWBNGUEWHNQZ-KTKRTIGZBX,O=C(O)CCCCCCCC/C=C\CCCCCCCC,4471938,,HMDB13622,5312513,33972,73033-09-7,LC/MS Neg +100001278,10-heptadecenoate (17:1n7),5555,267.23295,Lipid,Long Chain Monounsaturated Fatty Acid,1463,GDTXICBNEOEPAZ-FPLPWBNLBM,O=C(O)CCCCCCCC/C=C\CCCCCC,4471860,,HMDB60038,5312435,33971,29743-97-3,LC/MS Neg +100001279,hyocholate,5046,407.28029,Lipid,Secondary Bile Acid Metabolism,3392,DKPMWHFRUGMUKF-OAEKOJLIBK,C[C@]12CC[C@@H](O)C[C@@]1([H])[C@@H](O)[C@@H](O)C3C2CC[C@@]4(C)C3CCC4C(CCC(O)=O)C,21403098,C17649,HMDB00760,92805,34093,547-75-1,LC/MS Neg +100001287,epiandrosterone sulfate,4855,369.17411,Lipid,Androgenic Steroids,3218,ZMITXKRGXGRMKS-KZBQTZLVBC,O=C1CCC2C3CC[C@@]4([H])C[C@@H](OS(=O)(O)=O)CC[C@]4(C)C3CC[C@@]21C,21403101,,,9929317,33973,22229-22-7,LC/MS Neg +100001292,"bradykinin, des-arg(9)",4250,902.45301,Peptide,Polypeptide,1016,VCEHWDBVPZFHAG-POFDKVPJBR,O=C(N[C@H](C(N[C@H](C(N1[C@H](C(N[C@H](C(O)=O)CC2=CC=CC=C2)=O)CCC1)=O)CO)=O)CC3=CC=CC=C3)CNC([C@H]4N(C([C@H]5N(C([C@H](CCCNC(N)=N)N)=O)CCC5)=O)CCC4)=O,94778,C00306,HMDB04246,105044,34420,15958-92-6,LC/MS Neg +100001293,N-acetylhistidine,900,196.07276,Amino Acid,Histidine Metabolism,70,KBOJOGQFRVVWBH-ZETCQYMHBN,OC([C@@H](NC(C)=O)CC1=CNC=N1)=O,68142,C02997,HMDB32055,75619,33946,39145-52-3,LC/MS Neg +100001294,gamma-glutamylglycine,1535,205.0819,Peptide,Gamma-glutamyl Amino Acid,590,ACIJGUBIMXQCMF-BYPYZUCNBW,O=C(O)[C@@H](N)CCC(NCC(O)=O)=O,145071,,HMDB11667,165527,33949,1948-29-4,LC/MS Pos Early +100001295,gamma-glutamyltryptophan,1960,332.12519,Peptide,Gamma-glutamyl Amino Acid,599,CATMPQFFVNKDEY-AAEUAGOBBU,O=C(O)[C@@H](N)CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O,2302065,,HMDB29160,3989307,33947,66471-20-3,LC/MS Neg +100001296,stachydrine,1440,144.10191,Xenobiotics,Food Component/Plant,4870,CMUNUTVVOOHQPW-LURJTMIEBI,C[N+]1(C)[C@H]([C@@]([O-])=O)CCC1,103115,C10172,HMDB04827,115244,34384,4136-37-2,LC/MS Pos Early +100001300,alpha-hydroxyisovalerate,1052,117.05571,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",380,NGEWQZIDQIYUNV-UHFFFAOYAS,OC(C(O)=O)C(C)C,90190,,HMDB00407,99823,46537,600-37-3,LC/MS Polar +100001309,hydroxybupropion,3479,256.10989,Xenobiotics,Drug - Psychoactive,5538,RCOBKSKAZMVBHT-NCWAPJAIBS,CC1[C@@](OCC(C)(C)N1)(O)[C@]2=CC(Cl)=CC=C2,21403106,,HMDB12235,446,32882,,LC/MS Pos Early +100001313,gamma-glutamylmethionine,2640,279.10092,Peptide,Gamma-glutamyl Amino Acid,596,RQNSKRXMANOPQY-BQBZGAKWBR,O=C(O)[C@H](CCSC)NC(CC[C@@H](C(O)=O)N)=O,5373147,,HMDB29155,7009567,44872,17663-87-5,LC/MS Pos Early +100001314,gamma-glutamylthreonine,1750,249.10812,Peptide,Gamma-glutamyl Amino Acid,598,GWNXFCYUJXASDX-JUZNGCLZBW,CC(O)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O,21403107,,HMDB29159,76078708,33364,5652-48-2,LC/MS Pos Early +100001315,p-cresol sulfate,2890,187.00705,Xenobiotics,Benzoate Metabolism,4395,WGNAKZGUSRVWRH-REWHXWOFAB,O=S(OC1=CC=C(C)C=C1)(O)=O,3806480,,HMDB11635,4615423,36103,3233-57-7,LC/MS Neg +100001317,pioglitazone,751,357.12674,Xenobiotics,Drug - Metabolic,5456,HYAFETHFCAUJAY-UHFFFAOYAH,O=C(N1)C(SC1=O)CC(C=C2)=CC=C2OCCC(N=C3)=CC=C3CC,4663,C07675,HMDB15264,4829,33139,112529-15-4,LC/MS Pos Late +100001320,erythronate*,2186,135.02989,Carbohydrate,Aminosugar Metabolism,1366,JPIJQSOTBSSVTP-PWNYCUMCBA,OC[C@@H](O)[C@@H](O)C(O)=O,2061231,,HMDB00613,2781043,42420,88759-55-1,LC/MS Polar +100001322,Fibrinopeptide A*,2474,766.83533,Peptide,Fibrinogen Cleavage Peptide,1100,JWICNZAGYSIBAR-UHFFFAOYAQ,O=C(NC(CC(C)C)C(NC(C)C(NC(CCC(O)=O)C(NCC(NCC(NCC(NC(C(C)C)C(NC(CCCNC(N)=N)C(O)=O)=O)=O)=O)=O)=O)=O)=O)C(CC1=CC=CC=C1)NC(C(CC(O)=O)NC(CNC(C(CCC(O)=O)NC(CNC(C(CO)NC(C(CC(O)=O)NC(C(C)N)=O)=O)=O)=O)=O)=O)=O,14654187,,,16133137,57709,25422-31-5,LC/MS Neg +100001323,"Fibrinopeptide A, des-ala(1)*",2535,731.31677,Peptide,Fibrinogen Cleavage Peptide,1108,JAMFMQAPZKXSKC-UHFFFAOYAY,O=C(NC(CC(C)C)C(NC(C)C(NC(CCC(O)=O)C(NCC(NCC(NCC(NC(C(C)C)C(NC(CCCNC(N)=N)C(O)=O)=O)=O)=O)=O)=O)=O)=O)C(CC1=CC=CC=C1)NC(C(CC(O)=O)NC(CNC(C(CCC(O)=O)NC(CNC(C(CO)NC(C(CC(O)=O)N)=O)=O)=O)=O)=O)=O,21403111,,,,31548,,LC/MS Neg +100001332,salicyluric glucuronide*,1463,370.07797,Xenobiotics,"Drug - Analgesics, Anesthetics",5153,OEPADIDIUZTYOX-UHFFFAOYAT,OC1=CC=CC=C1C(NCC(OC2C(O)C(O)C(O)C(C(O)=O)O2)=O)=O,21403117,,,,33384,,LC/MS Neg +100001334,N-acetylproline,1695,158.08117,Amino Acid,Urea cycle; Arginine and Proline Metabolism,461,GNMSLDIYJOSUSW-UHFFFAOYAD,O=C(O)C(CCC1)N1C(C)=O,285677,,,322640,34387,1074-79-9,LC/MS Pos Early +100001335,eicosenoate (20:1),5950,309.2799,Lipid,Long Chain Monounsaturated Fatty Acid,1475,BITHHVVYSMSWAG-KTKRTIGZBC,O=C(O)CCCCCCCCC/C=C\CCCCCCCC,4445895,C16526,HMDB02231,5282768,33587,,LC/MS Neg +100001337,linolenate [alpha or gamma; (18:3n3 or 6)],5450,277.2173,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1501,DTOSIQBPPRVQHS-PDBXOOCHBH,O=C(O)CCCCCCC/C=C\C/C=C\C/C=C\CC,4444437,C06426,HMDB03073,5280934,34035,,LC/MS Neg +100001359,aconitate [cis or trans],580,173.00916,Energy,TCA Cycle,1376,,,,,,,46173,,LC/MS Neg +100001385,metoprolol acid metabolite*,2950,268.15434,Xenobiotics,Drug - Cardiovascular,5355,PUQIRTNPJRFRCZ-UHFFFAOYAZ,CC(C)NCC(O)COC1=CC=C(CC(O)=O)C=C1,56653,,,62936,34109,56392-14-4,LC/MS Pos Early +100001386,heme,1124,616.1762,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,4261,,CC1=C(CCC(O)=O)C2=CC(C(CCC([O-])=O)=C3C)=[N+](C3=C4)[Fe]5(N6C4=C7C)N2C1=CC(C(C=C)=C8C)=[N+]5C8=CC6=C7C=C,,C00032,HMDB03178,26945,41754,14875-96-8,LC/MS Pos Late +100001391,stearoylcarnitine (C18),1485,428.37344,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)",1790,FNPHNLNTJNMAEE-HSZRJFAPBW,[O-]C(C[C@@H](OC(CCCCCCCCCCCCCCCCC)=O)C[N+](C)(C)C)=O,21233653,,HMDB00848,6426855,34409,18822-91-8,LC/MS Pos Late +100001392,laurylcarnitine (C12),1235,344.27954,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)",1785,FUJLYHJROOYKRA-UHFFFAOYAK,[O-]C(CC(C[N+](C)(C)C)OC(CCCCCCCCCCC)=O)=O,8602997,,HMDB02250,10427569,34534,25518-54-1,LC/MS Pos Late +100001393,isovalerylcarnitine (C5),3085,246.16999,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",319,IGQBPDJNUXPEMT-UHFFFAOYAB,[O-]C(CC(C[N+](C)(C)C)OC(CC(C)C)=O)=O,4932271,,HMDB00688,6426851,34407,31023-24-2,LC/MS Pos Early +100001395,1-linoleoyl-GPC (18:2),1465,520.33977,Lipid,Lysophospholipid,2509,SPJFYYJXNPEZDW-UTJQPWESBU,O=P(OCC(O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)([O-])OCC[N+](C)(C)C,10160888,C04100,HMDB10386,11988421,34419,,LC/MS Pos Late +100001396,7-methylxanthine,1350,167.05636,Xenobiotics,Xanthine Metabolism,4442,PFWLFWPASULGAN-UHFFFAOYAY,OC1=C(N2C)C(N=C2)=NC(O)=N1,61660,C16353,HMDB01991,68374,34390,552-62-5,LC/MS Pos Early +100001397,"1,3,7-trimethylurate",1985,209.06801,Xenobiotics,Xanthine Metabolism,4439,BYXCFUMGEBZDDI-UHFFFAOYAE,CN(C(N1C)=O)C(NC2=O)=C(N2C)C1=O,71754,C16361,HMDB02123,79437,34404,5415-44-1,LC/MS Neg +100001398,"3,7-dimethylurate",1418,195.05236,Xenobiotics,Xanthine Metabolism,4438,HMLZLHKHNBLLJD-UHFFFAOYAN,CN1C(NC(C(N2C)=C1NC2=O)=O)=O,74994,C16360,HMDB01982,83126,34399,13087-49-5,LC/MS Neg +100001399,"1,7-dimethylurate",1578.6,195.05236,Xenobiotics,Xanthine Metabolism,4437,NOFNCLGCUJJPKU-UHFFFAOYAG,CN1C(NC(N2)=C(C1=O)N(C)C2=O)=O,82720,C16356,HMDB11103,91611,34400,33868-03-0,LC/MS Neg +100001400,1-methylurate,1099,181.03671,Xenobiotics,Xanthine Metabolism,4434,QFDRTQONISXGJA-UHFFFAOYAS,CN1C(NC(N2)=C(C1=O)NC2=O)=O,62926,C16359,HMDB03099,69726,34395,708-79-2,LC/MS Neg +100001402,5-acetylamino-6-formylamino-3-methyluracil,1424,225.06292,Xenobiotics,Xanthine Metabolism,4444,RDZNZFGKEVDNPK-UHFFFAOYAL,O=C(NC(NC=O)=C1NC(C)=O)N(C)C1=O,97287,C16365,HMDB11105,108214,34401,85438-96-6,LC/MS Polar +100001403,5-acetylamino-6-amino-3-methyluracil,1710,197.06801,Xenobiotics,Xanthine Metabolism,4443,POQOTWQIYYNXAT-UHFFFAOYAS,O=C(NC(N)=C1NC(C)=O)N(C)C1=O,79659,C16366,HMDB04400,88299,34424,1196153-01-1,LC/MS Polar +100001405,1-methylxanthine,1568.8,165.0418,Xenobiotics,Xanthine Metabolism,4440,MVOYJPOZRLFTCP-UHFFFAOYAI,O=C(N1C)NC2=C(NC=N2)C1=O,72464,C16358,HMDB10738,80220,34389,6136-37-4,LC/MS Neg +100001409,N1-methylinosine,1430,283.1037,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",3992,WJNGQIYEQLPJMN-UHFFFAOYAL,OC(C1O)C(OC1CO)N(C=N2)C(N=CN3C)=C2C3=O,513976,,HMDB02721,65095,48351,20245-33-4,LC/MS Pos Early +100001412,"N2,N2-dimethylguanosine",2210,312.13025,Nucleotide,"Purine Metabolism, Guanine containing",4057,RSPURTUNRHNVGF-IOSLPCCCBE,O=C1C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)=C2N=C(N(C)C)N1,83878,,HMDB04824,92919,35137,2140-67-2,LC/MS Pos Early +100001415,N6-carbamoylthreonyladenosine,2164,411.12698,Nucleotide,"Purine Metabolism, Adenine containing",4029,GYCVHQYQICRFAX-GQFURFNTBM,OC(C)C(C(O)=O)NC(NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)=O,141829,,HMDB41623,161466,35157,24719-82-2,LC/MS Neg +100001416,orotidine,2250,287.05209,Nucleotide,"Pyrimidine Metabolism, Orotate containing",4073,FKCRAVPPBFWEJD-XVFCMESIBQ,O=C(C=C(C(O)=O)N1[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O2)NC1=O,83729,,HMDB00788,92751,35172,314-50-1,LC/MS Polar +100001417,phenylacetylglutamine,2330,263.10373,Peptide,Acetylated Peptides,1129,JFLIEFSWGNOPJJ-UHFFFAOYAD,O=C(CC1=CC=CC=C1)N[C@@H](CCC(N)=O)C(O)=O,270643,C04148,HMDB06344,92258,35126,28047-15-6,LC/MS Neg +100001423,4-hydroxyhippurate,1475,194.04588,Xenobiotics,Benzoate Metabolism,4320,ZMHLUFWWWPBTIU-UHFFFAOYAI,O=C(NCC(O)=O)C1=CC=C(O)C=C1,133104,,HMDB13678,151012,35527,2482-25-9,LC/MS Neg +100001425,"5,6-dihydrouridine",1119,245.07791,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4086,ZPTBLXKRQACLCR-XVFCMESIBI,OC[C@H]1O[C@@H](N2CCC(NC2=O)=O)[C@@H]([C@@H]1O)O,85115,,,94312,61833,5627-05-4,LC/MS Neg +100001433,1-arachidonylglycerol (20:4),6250,303.23293,Lipid,Monoacylglycerol,2753,DCPCOKIYJYGMDN-DOFZRALJBT,O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OCC(O)CO,4445452,C13857,HMDB11549,5282281,34397,35474-99-8,LC/MS Neg +100001435,1-linolenoylglycerol (18:3),6214,277.21728,Lipid,Monoacylglycerol,2748,XQBHBEXBUZDCRY-QNEBEIHSBO,O=C(OCC(O)CO)CCCC\C=C/C\C=C/C\C=C/CCCCC,21403134,,HMDB11569,53480978,34393,124151-74-2,LC/MS Neg +100001437,cysteine-glutathione disulfide,2465,427.09519,Amino Acid,Glutathione Metabolism,528,BNRXZEPOHPEEAS-UHFFFAOYAL,NC(C(O)=O)CCC(NC(CSSCC(N)C(O)=O)C(NCC(O)=O)=O)=O,3455404,,HMDB00656,4247235,35159,13081-14-6,LC/MS Pos Early +100001446,5-methyluridine (ribothymidine),1778.1,257.07791,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4088,DWRXFEITVBNRMK-JXOAFFINBW,O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N(C=C2C)C(NC2=O)=O,393058,,HMDB00884,445408,35136,1463-10-1,LC/MS Neg +100001452,isovalerylglycine,1950,158.08226,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",318,ZRQXMKMBBMNNQC-UHFFFAOYAA,O=C(O)CNC(CC(C)C)=O,475516,,HMDB00678,546304,35107,16284-60-9,LC/MS Neg +100001454,3-hydroxydodecanedioate*,2252,245.13944,Lipid,"Fatty Acid, Dicarboxylate",1618,FYVQCLGZFXHEGL-UHFFFAOYAV,O=C(O)CC(O)CCCCCCCCC(O)=O,13628081,,HMDB00413,16663321,62915,34574-69-1,LC/MS Neg +100001456,7-methylguanine,2175,166.07234,Nucleotide,"Purine Metabolism, Guanine containing",4051,FZWGECJQACGGTI-UHFFFAOYAT,O=C1C(N2C)=C(N=C2)N=C(N)N1,10883,C02242,HMDB00897,11361,35114,578-76-7,LC/MS Pos Early +100001461,1-stearoyl-GPE (18:0),1626,482.32412,Lipid,Lysophospholipid,2561,BBYWOYAFBUOUFP-JOCHJYFZBR,O=P(OCC[NH3+])([O-])OC[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O,7826018,,HMDB11130,9547068,42398,69747-55-3,LC/MS Pos Late +100001468,N1-Methyl-2-pyridone-5-carboxamide,1668,151.0513,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,4182,JLQSXXWTCJPCBC-UHFFFAOYAD,O=C(C1=C([H])N(C(C([H])=C1[H])=O)C([H])([H])[H])N([H])[H],62899,C05842,HMDB04193,69698,40469,701-44-0,LC/MS Neg +100001485,gamma-glutamylisoleucine*,2940,261.1445,Peptide,Gamma-glutamyl Amino Acid,592,SNCKGJWJABDZHI-SIPWABPFBP,CCC(C)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O,21403145,,HMDB11170,14253342,34456,,LC/MS Pos Early +100001501,oleoylcarnitine (C18:1),1423,426.35779,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1807,IPOLTUVFXFHAHI-WHIOSMTNBE,[O-]C(C[C@@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)C[N+](C)(C)C)=O,21403150,,HMDB05065,6441392,35160,38677-66-6,LC/MS Pos Late +100001509,2-methylbutyrylcarnitine (C5),3050,246.16999,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",358,IHCPDBBYTYJYIL-UHFFFAOYAT,CCC(C)C(OC(CC([O-])=O)C[N+](C)(C)C)=O,4932320,,HMDB00378,6426901,45095,31023-25-3,LC/MS Pos Early +100001510,phenol sulfate,2156,172.9914,Amino Acid,Tyrosine Metabolism,181,CTYRPMDGLDAWRQ-UHFFFAOYAC,OS(OC1=CC=CC=C1)(=O)=O,67018,C02180,HMDB60015,74426,32553,937-34-8,LC/MS Neg +100001511,1-palmitoleoyl-GPC (16:1)*,1450,494.32412,Lipid,Lysophospholipid,2497,LFUDDCMNKWEORN-KHPPLWFEBO,O=P(OCC[N+](C)(C)C)([O-])OCC(O)COC(CCCCCCC/C=C\CCCCCC)=O,21403152,,HMDB10383,24779461,33230,,LC/MS Pos Late +100001540,pyroglutamine*,1900,129.06586,Amino Acid,Glutamate Metabolism,52,NPWMTBZSRRLQNJ-UHFFFAOYAH,O=C(CCC1N)NC1=O,118562,,,,46225,2353-44-8,LC/MS Pos Early +100001541,2-hydroxy-3-methylvalerate,1800,131.07136,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",356,RILPIWOPNGRASR-UHFFFAOYAI,O=C(C(C(CC)C)O)O,144317,,HMDB00317,164623,36746,488-15-3,LC/MS Neg +100001550,homostachydrine*,1750,158.11756,Xenobiotics,Food Component/Plant,4743,XULZWQRXYTVUTE-ZETCQYMHBF,C[N+]1(C)[C@@H](CCCC1)[C@]([O-])=O,390180,C08283,HMDB33433,441447,33009,1195-94-4,LC/MS Pos Early +100001551,1-arachidonoyl-GPC (20:4n6)*,1460,544.33977,Lipid,Lysophospholipid,2527,LAXQYRRMGGEGOH-JXRLJXCWBN,C[N+](C)(C)CCOP(OC[C@@](O)([H])COC(CCC\C=C/C\C=C/C/C=C\C/C=C\CCCCC)=O)([O-])=O,21403155,C05208,HMDB10395,,33228,,LC/MS Pos Late +100001561,2-palmitoleoyl-GPC (16:1)*,5720,568.3256,Lipid,Lysophospholipid,2498,GKXPPJQBVCKAGD-DJYGDJEFBY,OC[C@](OC(CCCCCCCC/C=C\CCCCC)=O)([H])COP(OCC[N+](C)(C)C)([O-])=O,21403164,,HMDB10383,,47118,,LC/MS Neg +100001562,2-palmitoyl-GPC (16:0)*,6215,570.34125,Lipid,Lysophospholipid,2496,NEGQHKSYEYVFTD-HSZRJFAPBY,OC[C@](OC(CCCCCCCCCCCCCCC)=O)([H])COP(OCC[N+](C)(C)C)([O-])=O,21403165,,HMDB61702,15061532,35253,,LC/MS Neg +100001567,1-palmitoyl-GPE (16:0),1544,454.29282,Lipid,Lysophospholipid,2554,YVYMBNSKXOXSKW-HXUWFJFHBX,O=P(OCC[NH3+])([O-])OC[C@H](O)COC(CCCCCCCCCCCCCCC)=O,7826019,,HMDB11503,9547069,35631,53862-35-4,LC/MS Pos Late +100001569,1-oleoyl-GPE (18:1),1554,480.30847,Lipid,Lysophospholipid,2563,PYVRVRFVLRNJLY-MZMPXXGTBD,O=P(OCC[NH3+])([O-])OC[C@H](O)COC(CCCCCCC\C=C/CCCCCCCC)=O,7826021,,HMDB11506,9547071,35628,89576-29-4,LC/MS Pos Late +100001570,1-linoleoyl-GPE (18:2)*,1482,478.29282,Lipid,Lysophospholipid,2565,DBHKHNGBVGWQJE-HZJYTTRNBF,O=P(OCC(O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(O)OCCN,21403170,,HMDB11507,52925130,36600,,LC/MS Pos Late +100001571,1-arachidonoyl-GPE (20:4n6)*,1470,502.29282,Lipid,Lysophospholipid,2578,ROPRRXYVXLDXQO-XSQXPFHXBE,NCCOP(OC[C@@](O)([H])COC(CCC\C=C/C\C=C/C/C=C\C/C=C\CCCCC)=O)(O)=O,21403171,,HMDB11517,42607465,35186,,LC/MS Pos Late +100001577,N-acetylcitrulline,940,216.09898,Amino Acid,Urea cycle; Arginine and Proline Metabolism,460,WMQMIOYQXNRROC-LURJTMIEBM,OC([C@@H](NC(C)=O)CCCNC(N)=O)=O,571213,C15532,HMDB00856,656979,48434,33965-42-3,LC/MS Neg +100001579,2-hydroxypalmitate,5511.2,271.22786,Lipid,"Fatty Acid, Monohydroxy",1885,JGHSBPIZNUXPLA-UHFFFAOYAI,O=C(O)C(O)CCCCCCCCCCCCCC,83805,,HMDB31057,92836,35675,764-67-0,LC/MS Neg +100001580,docosapentaenoate (n6 DPA; 22:5n6),5624.5,329.2486,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1508,AVKOENOBFIYBSA-WMPRHZDHBF,OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O,4945614,C16513,HMDB01976,6441454,37478,25182-74-5,LC/MS Neg +100001586,gulonate*,2750,195.05102,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,4212,RGHNJXZEOKUKBD-NRXMZTRTBF,OC([C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)=O,7969943,C00257,HMDB03290,152304,46957,20246-53-1,LC/MS Polar +100001590,isobutyrylglycine,1420,144.06661,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",383,DCICDMMXFIELDF-UHFFFAOYAA,O=C(O)CNC(C(C)C)=O,9030891,,HMDB00730,10855600,35437,15926-18-8,LC/MS Neg +100001593,glutarylcarnitine (C5-DC),2393,276.14417,Amino Acid,Lysine Metabolism,121,NXJAXUYOQLTISD-UHFFFAOYAA,[O-]C(CC(C[N+](C)(C)C)OC(CCCC(O)=O)=O)=O,21403175,,HMDB13130,71464488,44664,102636-82-8,LC/MS Pos Early +100001594,beta-hydroxyisovaleroylcarnitine,2584,262.1649,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",329,IGLHHSKNBDXCEY-UHFFFAOYAG,[O-]C(CC(C[N+](C)(C)C)OC(CC(O)(C)C)=O)=O,21403176,,,,35433,99159-87-2,LC/MS Pos Early +100001604,hydroquinone sulfate,1395,188.98631,Xenobiotics,Drug - Topical Agents,5619,FPXPQMOQWJZYBL-UHFFFAOYAZ,OC1=CC=C(C=C1)OS(=O)(O)=O,141624,C00530,HMDB02434,161220,35322,123-31-9,LC/MS Neg +100001605,catechol sulfate,1906,188.98631,Xenobiotics,Benzoate Metabolism,4346,MZPWKJZDOCIALD-UHFFFAOYAC,O=S(OC1=C(O)C=CC=C1)(O)=O,2341024,,HMDB59724,3083879,35320,4918-96-1,LC/MS Neg +100001609,7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca),5288.1,429.30103,Lipid,Sterol,3089,SATGKQGFUDXGAX-MYWFJNCABU,O=C(C(CCC[C@H]([C@H]1CC[C@H]2[C@H]3[C@@H]([C@]4(C)C(C[C@H]3O)=CC(CC4)=O)CC[C@@]21C)C)C)O,2338765,C17337,HMDB12458,3081085,36776,115538-85-7,LC/MS Neg +100001611,"3beta,7alpha-dihydroxy-5-cholestenoate",5275,431.31668,Lipid,Sterol,3091,GYJSAWZGYQXRBS-GRJZKGIBBR,O[C@H]1[C@@]([C@@](CC2)([H])[C@](CC[C@@H]3O)(C)C(C3)=C1)([H])[C@@]4([H])[C@@]2(C)[C@]([C@H](C)CCCC(C)C(O)=O)([H])CC4,2338764,C17335,,3081084,36803,115538-84-6,LC/MS Neg +100001612,N-acetyl-aspartyl-glutamate (NAAG),1035,305.09795,Amino Acid,Glutamate Metabolism,53,OPVPGKGADVGKTG-UHFFFAOYAF,CC(NC(C(NC(CCC(O)=O)C(O)=O)=O)CC(O)=O)=O,5065,C12270,HMDB01067,5255,35665,3106-85-2,LC/MS Pos Early +100001613,tetradecanedioate (C14-DC),3985,257.17583,Lipid,"Fatty Acid, Dicarboxylate",1622,HQHCYKULIHKCEB-UHFFFAOYAK,O=C(O)CCCCCCCCCCCCC(O)=O,12630,,HMDB00872,13185,35669,821-38-5,LC/MS Neg +100001614,hexadecanedioate (C16-DC),4615,285.20713,Lipid,"Fatty Acid, Dicarboxylate",1626,QQHJDPROMQRDLA-UHFFFAOYAF,O=C(O)CCCCCCCCCCCCCCC(O)=O,10027,C19615,HMDB00672,10459,35678,505-54-4,LC/MS Neg +100001615,octadecanedioate (C18-DC),5043,313.23843,Lipid,"Fatty Acid, Dicarboxylate",1629,BNJOQKFENDDGSC-UHFFFAOYAE,O=C(O)CCCCCCCCCCCCCCCCC(O)=O,63283,,HMDB00782,70095,36754,871-70-5,LC/MS Neg +100001617,undecanedioate (C11-DC),2440,215.12888,Lipid,"Fatty Acid, Dicarboxylate",1614,LWBHHRRTOZQPDM-UHFFFAOYAZ,O=C(O)CCCCCCCCCC(O)=O,15037,,HMDB00888,15816,42395,1852-04-6,LC/MS Neg +100001620,glycerophosphoethanolamine,659,216.06315,Lipid,Phospholipid Metabolism,2144,JZNWSCPGTDBMEW-UHFFFAOYAI,O=P(OCCN)(O)OCC(CO)O,110410,C01233,HMDB00114,123874,37455,33049-08-0,LC/MS Pos Early +100001624,3-(3-hydroxyphenyl)propionate,1980,165.05571,Xenobiotics,Benzoate Metabolism,4414,QVWAEZJXDYOKEH-UHFFFAOYAP,O=C(CCC1=CC(O)=CC=C1)O,89,C11457,HMDB00375,91,35635,621-54-5,LC/MS Neg +100001635,ectoine,1980,143.08151,Xenobiotics,Chemical,5782,WQXNXVUDBPYKBA-YFKPBYRVBN,O=[C@](O)[C@H]1N=C(C)NCC1,112069,C06231,,126041,35651,96702-03-3,LC/MS Pos Early +100001654,1-arachidonoyl-GPI (20:4)*,5482,619.28888,Lipid,Lysophospholipid,2623,,[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)O)=O)([C@]1(O)[H])[H])O,,,HMDB61690,,34214,,LC/MS Neg +100001655,1-palmitoyl-GPI (16:0),5564,571.28888,Lipid,Lysophospholipid,2609,,[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCCCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O,,,HMDB61695,,35305,,LC/MS Neg +100001657,glycolithocholate sulfate*,5011,255.63073,Lipid,Secondary Bile Acid Metabolism,3367,FHXBAFXQVZOILS-OETIFKLTBP,C[C@]12[C@@]([C@@]([C@@](CC2)([H])[C@](CC3)(C)[C@@]4([H])C[C@@H]3OS(=O)(O)=O)(CC4)[H])([H])CC[C@]1([H])[C@H](C)CCC(NCC(O)=O)=O,65188,C11301,HMDB02639,72222,32620,15324-64-8,LC/MS Neg +100001658,taurolithocholate 3-sulfate,5027,280.62205,Lipid,Secondary Bile Acid Metabolism,3369,HSNPMXROZIQAQD-GBURMNQMBI,C[C@@]([C@]([C@@](CC1)([H])[C@@]2([H])[C@](CC3)(C)[C@]1([H])C[C@@H]3OS(=O)(O)=O)(CC4)[H])(CC2)[C@]4([H])[C@H](C)CCC(NCCS(O)(=O)=O)=O,389078,C03642,HMDB02580,440071,36850,64936-83-0,LC/MS Neg +100001662,deoxycarnitine,2052,146.11756,Lipid,Carnitine Metabolism,1849,JHPNVNIEXXLNTR-UHFFFAOYAL,C[N+](C)(C)CCCC([O-])=O,705,C01181,HMDB01161,134,36747,6249-56-5,LC/MS Pos Early +100001664,N6-succinyladenosine,940,382.10043,Nucleotide,"Purine Metabolism, Adenine containing",4039,,OCC(O1)C(O)C(O)C1N2C=NC3=C(NC(CC(O)=O)C(O)=O)N=CN=C32,,,HMDB00912,165243,48130,4542-23-8,LC/MS Neg +100001668,1-ribosyl-imidazoleacetate*,2006,259.09247,Amino Acid,Histidine Metabolism,91,AHPWEWASPTZMEK-UHFFFAOYAY,OCC(O1)C(O)C(O)C1N2C=NC(CC(O)=O)=C2,4292299,C05131,HMDB02331,5117448,61868,29605-99-0,LC/MS Pos Early +100001721,N2-acetyllysine,3372.6,187.10881,Amino Acid,Lysine Metabolism,101,VEYYWZRYIYDQJM-ZETCQYMHBC,OC([C@H](CCCCN)NC(C)=O)=O,83869,C12989,HMDB00446,92907,36751,1946-82-3,LC/MS Polar +100001730,"3,4-dihydroxybutyrate",2204,119.03498,Lipid,"Fatty Acid, Dihydroxy",1954,,O=C(CC(CO)O)O,,,,,62952,51267-44-8,LC/MS Polar +100001731,indoleacetylglutamine,2535,302.11463,Amino Acid,Tryptophan Metabolism,285,,O=C(NC(CCC(N)=O)C(O)=O)CC1=CNC2=C1C=CC=C2,,,HMDB13240,25200879,42087,,LC/MS Neg +100001733,hexanoylglutamine,2780,243.13503,Lipid,Fatty Acid Metabolism (Acyl Glutamine),1710,,O=C(CCCCC)NC(CCC(N)=O)C(O)=O,,,,,54907,,LC/MS Neg +100001734,N6-acetyllysine,1059,187.10881,Amino Acid,Lysine Metabolism,102,DTERQYGMUDWYAZ-ZETCQYMHBE,N[C@@H](CCCCNC(C)=O)C(O)=O,83801,C02727,HMDB00206,92832,36752,692-04-6,LC/MS Neg +100001739,dihomo-linolenate (20:3n3 or n6),5596,305.2486,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1504,AHANXAKGNAKFSK-PDBXOOCHBM,CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=O,4471954,C03242,HMDB02925,5280581,35718,17046-59-2,LC/MS Neg +100001740,mannitol/sorbitol,2320,181.07176,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",1289,FBPFZTCFMRRESA-UHFFFAOYAI,OCC(O)C(O)C(O)C(O)CO,440,C00794,HMDB00247,5780,46142,,LC/MS Polar +100001743,tryptophan betaine,2673,247.14411,Amino Acid,Tryptophan Metabolism,250,AOHCBEAZXHZMOR-ZDUSSCGKBF,O=C([O-])[C@@H]([N@+](C)(C)C)CC1=CNC2=C1C=CC=C2,390633,C09213,HMDB61115,442106,37097,20671-76-5,LC/MS Pos Early +100001755,4-vinylphenol sulfate,3320,199.00705,Xenobiotics,Benzoate Metabolism,4369,IETVQHUKTKKBFF-UHFFFAOYAU,O=S(OC1=CC=C(C=C)C=C1)(O)=O,4932200,C05627,HMDB62775,6426766,36098,2628-17-3,LC/MS Neg +100001756,4-ethylphenylsulfate,3580,201.0227,Xenobiotics,Benzoate Metabolism,4367,,O=S(OC1=CC=C(CC)C=C1)(O)=O,,C13637,HMDB62551,20822574,36099,123-07-9,LC/MS Neg +100001757,thymol sulfate,4410,229.054,Xenobiotics,Food Component/Plant,4883,NODSEPOUFZPJEQ-UHFFFAOYAU,CC(C)C1=CC=C(C)C=C1OS(=O)(O)=O,10709958,C09908,HMDB01878,,36095,89-83-8,LC/MS Neg +100001765,3-methyladipate,2865,159.06628,Lipid,"Fatty Acid, Dicarboxylate",1600,SYEOWUNSTUDKGM-UHFFFAOYAW,O=C(O)CC(C)CCC(O)=O,11789,,HMDB00555,12292,36749,3058-01-3,LC/MS Polar +100001767,pyrraline,2304,253.11938,Xenobiotics,Food Component/Plant,4921,VTYFITADLSVOAS-UHFFFAOYAA,NC(C(O)=O)CCCCN1C(C=O)=CC=C1CO,19980286,,HMDB33143,122228,48428,74509-14-1,LC/MS Neg +100001774,"3beta,7beta-dihydroxy-5-cholestenoate",5220,431.31668,Lipid,Sterol,3100,,O=C(C(CCC[C@@H]([C@@H]1CC[C@@H]2[C@@H]3[C@H]([C@@]4(C)C(C[C@@H](CC4)O)=C[C@H]3O)CC[C@]21C)C)C)O,,,,,36842,1246298-66-7,LC/MS Neg +100001777,1-oleoyl-GPI (18:1),5599,597.30453,Lipid,Lysophospholipid,2615,,[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCC/C=C\CCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O,,,,,36602,,LC/MS Neg +100001778,1-linoleoyl-GPI (18:2)*,5494,595.28888,Lipid,Lysophospholipid,2617,,[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)O)=O)([C@]1(O)[H])[H])O,,,,,36594,,LC/MS Neg +100001787,desmethylnaproxen,3045,215.07136,Xenobiotics,"Drug - Analgesics, Anesthetics",5142,XWJUDDGELKXYNO-QMMMGPOBBV,OC1=CC=C2C(C=CC([C@H](C)C(O)=O)=C2)=C1,18640362,,HMDB13989,13393711,46331,52079-10-4,LC/MS Neg +100001788,desmethylnaproxen sulfate,2250,295.02818,Xenobiotics,"Drug - Analgesics, Anesthetics",5143,BNKMSCMOWGCUOF-QMMMGPOBBD,C[C@H](C(O)=O)C1=CC2=CC=C(OS(=O)(O)=O)C=C2C=C1,160559,,,184679,46106,,LC/MS Neg +100001789,sucralose,3140,395.00727,Xenobiotics,Food Component/Plant,4511,,Cl[C@]([C@@](O[C@@](O[C@@]([C@@]1(O)[H])(CCl)O[C@]([C@]1(O)[H])(CCl)[H])([C@]2(O)[H])[H])(CO)[H])([C@]2(O)[H])[H],,C12285,HMDB31554,71485,36649,56038-13-2,LC/MS Neg +100001791,2-hydroxyacetaminophen sulfate*,1674,246.00778,Xenobiotics,"Drug - Analgesics, Anesthetics",5130,,CC(NC1=C(O)C=C(OS(=O)(O)=O)C=C1)=O,34448632,,,86290013,33173,,LC/MS Neg +100001793,2-methoxyacetaminophen sulfate*,1949,260.02343,Xenobiotics,"Drug - Analgesics, Anesthetics",5131,,CC(NC1=C(OC)C=C(OS(=O)(O)=O)C=C1)=O,34448633,,,86290014,47031,,LC/MS Neg +100001795,2-methoxyacetaminophen glucuronide*,1633,356.0987,Xenobiotics,"Drug - Analgesics, Anesthetics",5132,,CC(NC1=C(OC)C=C(OC2OC(C(O)=O)C(O)C(O)C2O)C=C1)=O,52083351,,,14367271,33161,,LC/MS Neg +100001806,o-cresol sulfate,2796,187.00705,Xenobiotics,Benzoate Metabolism,4402,CYGSXDXRHXMAOV-UHFFFAOYAI,O=S(OC1=CC=CC=C1C)(O)=O,9790277,,,11615528,36845,,LC/MS Neg +100001810,dimethylarginine (SDMA + ADMA),2850,203.15026,Amino Acid,Urea cycle; Arginine and Proline Metabolism,454,YDGMGEXADBMOMJ-LURJTMIEBT,N[C@@H](CCCNC(N(C)C)=N)C(O)=O,110375,C03626,HMDB01539,123831,36808,102783-24-4,LC/MS Pos Early +100001843,gamma-glutamylalanine,1986,219.09755,Peptide,Gamma-glutamyl Amino Acid,586,WQXXXVRAFAKQJM-WHFBIAKZBJ,C[C@H](NC(CC[C@H](N)C(O)=O)=O)C(O)=O,389104,,HMDB29142,440103,37063,5875-41-2,LC/MS Pos Early +100001851,N-acetylserine,2000,146.04588,Amino Acid,"Glycine, Serine and Threonine Metabolism",10,JJIHLJJYMXLCOY-BYPYZUCNBM,OC[C@@H](C(O)=O)NC(C)=O,58744,,HMDB02931,65249,37076,97-14-3,LC/MS Polar +100001856,1-stearoyl-2-oleoyl-GPE (18:0/18:1),2950,746.56944,Lipid,Phosphatidylethanolamine (PE),2323,,O=C(CCCCCCC/C=C/CCCCCCCC)O[C@@H](COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCC)=O,,,HMDB08993,,42448,,LC/MS Pos Late +100001859,chiro-inositol,3191.2,225.06159,Lipid,Inositol Metabolism,2108,CDAISMWEOUEBRE-LKPKBOIGBG,O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,10254647,C19891,HMDB34220,,37112,643-12-9,LC/MS Polar +100001868,4-allylphenol sulfate,3805,213.0227,Xenobiotics,Food Component/Plant,4894,,C=CCC1=CC=C(OS(=O)(O)=O)C=C1,,,,,37181,,LC/MS Neg +100001869,1-stearoyl-2-arachidonoyl-GPC (18:0/20:4),2400,810.60074,Lipid,Phosphatidylcholine (PC),2233,PSVRFUPOQYJOOZ-QNPWAGBNBV,C[N+](C)(CCOP([O-])(OC[C@@]([H])(COC(CCCCCCCCCCCCCCCCC)=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)C,17347139,,HMDB08048,16219824,42450,35418-59-8,LC/MS Pos Late +100001870,1-palmitoyl-2-linoleoyl-GPE (16:0/18:2),2350,716.52248,Lipid,Phosphatidylethanolamine (PE),2308,HBZNVZIRJWODIB-NHCUFCNUBC,O=C(CCCCCCC/C=C\C/C=C\CCCCC)O[C@@H](COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCC)=O,7825697,,HMDB05322,9546747,42449,,LC/MS Pos Late +100001872,1-stearoyl-2-arachidonoyl-GPS (18:0/20:4),2565,812.54361,Lipid,Phosphatidylserine (PS),2406,,O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(O)(OC[C@]([NH3+])(C([O-])=O)[H])=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O,,,HMDB12383,,52235,,LC/MS Pos Late +100001876,sphinganine-1-phosphate,1431,382.27169,Lipid,Sphingolipid Synthesis,2892,YHEDRJPUIRMZMP-UHFFFAOYAT,OP(O)(OCC(C(CCCCCCCCCCCCCCC)O)N)=O,505,,HMDB01383,520,52605,19794-97-9,LC/MS Pos Late +100001882,glycosyl-N-stearoyl-sphingosine (d18:1/18:0),3053,728.6035,Lipid,Hexosylceramides (HCER),2941,,OC1C(CO)OC(OC[C@H](NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)C1O,,,,,52234,,LC/MS Pos Late +100001933,carbamazepine,880,237.10224,Xenobiotics,Drug - Neurological,5500,FFGPTBGBLSHEPO-UHFFFAOYAM,O=C(N1C2=C(C=CC3=CC=CC=C13)C=CC=C2)N,2457,D00252,HMDB14704,2554,37033,298-46-4,LC/MS Pos Late +100001948,succinylcarnitine (C4-DC),2291,262.12852,Energy,TCA Cycle,1382,,[O-]C(CC(C[N+](C)(C)C)OC(CCC(O)=O)=O)=O,28639166,,HMDB61717,71464481,37058,256928-74-2,LC/MS Pos Early +100001950,"bilirubin (E,E)*",4294,583.2562,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,4263,BPYKTIZUTYGOLE-BMNRKXREBL,CC(C(N/1)=O)=C(C=C)C1=C/C2=C(C)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(C)=C(/C=C4NC(C(C=C)=C\4C)=O)N3)N2,4474753,,,5315454,32586,,LC/MS Neg +100001951,"bilirubin (E,Z or Z,E)*",1265,585.27076,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,4264,BPYKTIZUTYGOLE-VVCLLGATBN,CC(C(N/1)=O)=C(C=C)C1=C/C2=C(C)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(C)=C(/C=C4NC(C(C=C)=C/4C)=O)N3)N2,4705847,,HMDB00488,5799469,47886,,LC/MS Pos Late +100001953,acetylsalicylate,2020,137.02441,Xenobiotics,"Drug - Analgesics, Anesthetics",5154,BSYNRYMUTXBXSQ-UHFFFAOYAW,O=C(O)C1=CC=CC=C1OC(C)=O,2157,"D00109,C01405",HMDB01879,2244,37493,50-78-2,LC/MS Neg +100001956,N-methylproline,1335,130.08626,Amino Acid,Urea cycle; Arginine and Proline Metabolism,473,CWLQUGTUXBXTLF-UHFFFAOYAJ,O=C(O)C1N(C)CCC1,541,,,557,37431,475-11-6,LC/MS Pos Early +100001977,beta-cryptoxanthin,2560,552.43257,Cofactors and Vitamins,Vitamin A Metabolism,4289,DMASLKHVQRHNES-QQGJMDNJBV,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CC(O)C1,4904571,,HMDB33844,6384256,57591,472-70-8,LC/MS Pos Late +100001987,"5alpha-androstan-3beta,17beta-diol disulfate",3880,225.06965,Lipid,Androgenic Steroids,3262,,C[C@@]12[C@](CCC3C2CC[C@@]4(C)C3CC[C@@H]4OS(=O)(O)=O)([H])C[C@@H](OS(=O)(O)=O)CC1,,C12525,HMDB00493,242332,37190,571-20-0,LC/MS Neg +100001988,"5alpha-pregnan-3beta,20alpha-diol disulfate",3962,239.0853,Lipid,Progestin Steroids,3162,,C[C@@]12[C@](CCC3C2CC[C@@]4(C)C3CCC4C(OS(=O)(O)=O)C)([H])C[C@@H](OS(=O)(O)=O)CC1,,,,,37198,,LC/MS Neg +100001989,glycocholenate sulfate*,4750,254.62291,Lipid,Secondary Bile Acid Metabolism,3402,,O=S(OC1CCC2(C)C(CCC3C2CCC4(C)C3CCC4C(CCC(NCC(O)=O)=O)C)=C1)(O)=O,,,,,32599,,LC/MS Neg +100001990,taurocholenate sulfate*,4750,279.61422,Lipid,Secondary Bile Acid Metabolism,3403,,O=S(OC1CCC2(C)C(CCC3C2CCC4(C)C3CCC4C(CCC(NCCS(=O)(O)=O)=O)C)=C1)(O)=O,,,,,32807,,LC/MS Neg +100001992,"androstenediol (3beta,17beta) disulfate (1)",3740,224.06182,Lipid,Androgenic Steroids,3239,,C[C@@]12C(CCC3C2CC[C@@]4(C)C3CC[C@@H]4OS(=O)(O)=O)=C[C@@H](OS(=O)(O)=O)CC1,,C04295,HMDB03818,87120982,37202,,LC/MS Neg +100001993,pregnenediol disulfate (C21H34O8S2)*,3868,238.07747,Lipid,Pregnenolone Steroids,3142,,C[C@@]12C(CCC3C2CC[C@@]4(C)C3CCC4C(OS(=O)(O)=O)C)=CC(OS(=O)(O)=O)CC1,,,,,32562,,LC/MS Neg +100001994,"androstenediol (3beta,17beta) disulfate (2)",4065,224.0624,Lipid,Androgenic Steroids,3240,,C[C@]12C(CCC3C1CC[C@]4(C3CC[C@@H]4OS(=O)(O)=O)C)=C[C@H](CC2)OS(=O)(O)=O,,,,,37203,,LC/MS Neg +100001999,21-hydroxypregnenolone disulfate,3935,245.06711,Lipid,Pregnenolone Steroids,3135,CBOVWLYQUCVTFA-WPWXJNKXBZ,C[C@@]1([C@H]2[C@@](COS(=O)(O)=O)=O)[C@](CC2)([H])[C@@](CC=C3[C@@]4(CC[C@H](OS(=O)(O)=O)C3)C)([H])[C@@]4([H])CC1,118625,,,134595,46115,1164-98-3,LC/MS Neg +100002008,"5alpha-androstan-3alpha,17alpha-diol monosulfate",5208,371.18976,Lipid,Androgenic Steroids,3234,,O[C@H]1C2(C)C(CC1)C(CCC3C4(C)CC[C@@H](OS(=O)(O)=O)C3)C4CC2,,,,,37183,,LC/MS Neg +100002009,"5alpha-pregnan-3beta,20beta-diol monosulfate (1)",5180,399.22106,Lipid,Progestin Steroids,3153,,O[C@H]1CC[C@@]2(C)[C@](CCC3C2CC[C@@]4(C)C3CCC4C(C)OS(=O)(O)=O)([H])C1,,,,,37196,,LC/MS Neg +100002013,"5alpha-pregnan-3beta,20alpha-diol monosulfate (1)",4928,399.22106,Lipid,Progestin Steroids,3155,,O[C@H]1CC[C@@]2(C)[C@](CCC3C2CC[C@@]4(C)C3CCC4[C@](C)([H])OS(=O)(O)=O)([H])C1,,,,,37199,,LC/MS Neg +100002014,"5alpha-pregnan-3beta,20alpha-diol monosulfate (2)",5060,399.22106,Lipid,Progestin Steroids,3156,,C[C@@]12[C@](CCC3C2CC[C@@]4(C)C3CCC4[C@](C)([H])O)([H])C[C@@H](OS(=O)(O)=O)CC1,,,,,37200,,LC/MS Neg +100002015,5alpha-pregnan-diol disulfate,4310,239.0853,Lipid,Progestin Steroids,3163,LSQGWMYMIHQKSA-UHFFFAOYAD,CC(OS(=O)(O)=O)C1CCC2C3CCC4CC(OS(=O)(O)=O)CCC4(C)C3CCC21C,4302261,,,5127902,46172,,LC/MS Neg +100002017,"5alpha-androstan-3alpha,17beta-diol disulfate",4275,225.06965,Lipid,Androgenic Steroids,3256,,C[C@@]12[C@](CCC3C2CC[C@@]4(C)C3CC[C@@H]4OS(=O)(O)=O)([H])C[C@H](OS(=O)(O)=O)CC1,,,,,37184,,LC/MS Neg +100002018,"5alpha-androstan-3alpha,17beta-diol monosulfate (1)",4925,371.18976,Lipid,Androgenic Steroids,3254,,C[C@@]12[C@](CCC3C2CC[C@@]4(C)C3CC[C@@H]4O)([H])C[C@H](OS(=O)(O)=O)CC1,,,,,37186,,LC/MS Neg +100002021,"5alpha-androstan-3beta,17alpha-diol disulfate",4215,225.06965,Lipid,Androgenic Steroids,3265,,O=S(O[C@@H]1CCC2C3CC[C@@]4([H])C[C@@H](OS(=O)(O)=O)CC[C@]4(C)C3CC[C@@]21C)(O)=O,,,,,37187,,LC/MS Neg +100002024,"5alpha-androstan-3beta,17beta-diol monosulfate (2)",4685,371.18976,Lipid,Androgenic Steroids,3261,,O[C@H]1CC[C@@]2(C)[C@](CCC3C2CC[C@@]4(C)C3CC[C@@H]4OS(=O)(O)=O)([H])C1,,,,,37192,,LC/MS Neg +100002026,"androstenediol (3alpha, 17alpha) monosulfate (2)",4712,369.17411,Lipid,Androgenic Steroids,3243,,O[C@@H]1CCC2C3CCC4=C[C@H](OS(=O)(O)=O)CC[C@]4(C)C3CC[C@@]21C,,,,,37207,,LC/MS Neg +100002027,"androstenediol (3alpha, 17alpha) monosulfate (3)",5180,369.17411,Lipid,Androgenic Steroids,3244,,O[C@@H]1CCC2C3CCC4=CC(OS(=O)(O)=O)CC[C@]4(C)C3CC[C@@]21C,,,,,37209,,LC/MS Neg +100002028,"androstenediol (3beta,17beta) monosulfate (1)",4535,369.17411,Lipid,Androgenic Steroids,3236,,O[C@H]1CCC2C3CCC4=C[C@@H](OS(=O)(O)=O)CC[C@]4(C)C3CC[C@@]21C,,,HMDB03818,13847309,37211,521-17-5,LC/MS Neg +100002029,"androstenediol (3beta,17beta) monosulfate (2)",4500,369.17411,Lipid,Androgenic Steroids,3237,,O[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]4(C)C3CC[C@@H]4OS(=O)(O)=O)=C1,,,,,37210,,LC/MS Neg +100002035,"5alpha-pregnan-3beta-ol,20-one sulfate",5136,397.20541,Lipid,Progestin Steroids,3152,,C[C@@]12C(CCC2C(C)=O)C3CC[C@@]4([H])C[C@@H](OS(=O)(O)=O)CC[C@]4(C)C3CC1,,,,,37480,7730-00-9,LC/MS Neg +100002049,4-hydroxycoumarin,2470,161.02441,Xenobiotics,Drug - Cardiovascular,5366,VXIXUWQIVKSKSA-UHFFFAOYAD,OC(C1=CC=CC=C1O2)=CC2=O,10254753,C20414,,54682930,37445,1076-38-6,LC/MS Neg +100002067,pregnenediol sulfate (C21H34O5S)*,5000,397.20541,Lipid,Pregnenolone Steroids,3141,,CC(C1CCC2C3CCC4CC(OS(O)(=O)=O)CCC4(C3CCC12C)C)=O,13465233,,,,32619,1247-64-9,LC/MS Neg +100002070,2-hydroxyglutarate,958,131.03389,Lipid,"Fatty Acid, Dicarboxylate",1594,HWXBTNAVRSUOJR-UHFFFAOYAI,O=C(O)CCC(O)C(O)=O,42,C02630,HMDB0059655,43,37253,40951-21-1,LC/MS Pos Early +100002094,gamma-CEHC,3843,263.12888,Cofactors and Vitamins,Tocopherol Metabolism,4223,VMJQLPNCUPGMNQ-UHFFFAOYAS,OC1=C(C)C(C)=C(OC(C)(CCC(O)=O)CC2)C2=C1,117455,,HMDB01931,133098,44876,178167-75-4,LC/MS Neg +100002102,N-acetyl-beta-alanine,773,130.05096,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4104,LJLLAWRMBZNPMO-UHFFFAOYAA,CC(NCCC(O)=O)=O,68881,C01073,,76406,37432,3025-95-4,LC/MS Neg +100002106,"sphingomyelin (d18:1/18:1, d18:2/18:0)",2167,729.5905,Lipid,Sphingomyelins,3002,NBEADXWAAWCCDG-QDDWGVBQBP,O=C(CCCCCCC/C=C\CCCCCCCC)N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H],4947837,,HMDB12101,6443882,37529,108392-10-5,LC/MS Pos Late +100002107,palmitoyl sphingomyelin (d18:1/16:0),2168,703.57485,Lipid,Sphingomyelins,2986,RWKUXQNLWDTSLO-GWQJGLRPBP,CCCCCCCCCCCCCCCC(N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H])=O,8115562,,,9939941,37506,6254-89-3,LC/MS Pos Late +100002113,cysteine sulfinic acid,597,154.01686,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",424,ADVPTQAUNPRNPO-UHFFFAOYAU,O=C(C(CS(O)=O)N)O,107,C00606,HMDB00996,109,37443,207121-48-0,LC/MS Pos Early +100002122,3-hydroxyhippurate,1687,194.04588,Xenobiotics,Benzoate Metabolism,4318,XDOFWFNMYJRHEW-UHFFFAOYAF,O=C(C1=CC=CC(O)=C1)NCC(O)=O,396603,,HMDB06116,450268,39600,1637-75-8,LC/MS Neg +100002126,16a-hydroxy DHEA 3-sulfate,4240,383.15338,Lipid,Androgenic Steroids,3215,,O=C1[C@H](O)CC2C3CC=C4C[C@@H](OS(=O)(O)=O)CC[C@]4(C)C3CC[C@@]21C,,,,,38168,,LC/MS Neg +100002129,pregnenolone sulfate,5100,395.18976,Lipid,Pregnenolone Steroids,3125,DIJBBUIOWGGQOP-QGVNFLHTBX,C[C@]12CC[C@H](OS(=O)(O)=O)CC1=CC[C@@]3([H])[C@]4([H])CC[C@H]([C@](C)=O)[C@](C)4CC[C@]23[H],94802,,HMDB00774,105074,38170,1247-64-9,LC/MS Neg +100002152,andro steroid monosulfate C19H28O6S (1)*,3871,383.1534,Lipid,Androgenic Steroids,3269,,CC12CCC(O)CC1=CCC3C2CCC4(C)C3CC(OS(=O)(O)=O)C4=O,,,,,32827,,LC/MS Neg +100002154,ergothioneine,850,230.09578,Xenobiotics,Food Component/Plant,4703,SSISHJJTAXXQAX-UHFFFAOYAO,S=C1NC(CC(C([O-])=O)[N+](C)(C)C)=CN1,2297320,C05570,HMDB03045,3032311,37459,58511-63-0,LC/MS Pos Early +100002183,S-methylmethionine,2555,164.07398,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",394,YDBYJHTYSHBBAU-UHFFFAOYAF,NC(CC[S+](C)C)C([O-])=O,8351775,C05319,HMDB38670,458,38127,3493-12-7,LC/MS Pos Early +100002196,13-HODE + 9-HODE,5275,295.22825,Lipid,"Fatty Acid, Monohydroxy",1931,,OC(CCCCCCC/C=C\C=C\[C@H](CCCCC)O)=O,,,,,37752,,LC/MS Neg +100002199,tridecenedioate (C13:1-DC)*,3051,241.14453,Lipid,"Fatty Acid, Dicarboxylate",1621,,O=C(O)CCCCCC/C=C/CCCC(O)=O,,,,,62919,,LC/MS Neg +100002204,N-acetyl-3-methylhistidine*,1360,210.08841,Amino Acid,Histidine Metabolism,71,FKTXRTPBUWLETL-UHFFFAOYAZ,O=C(O)C(NC(C)=O)CC1=CN=CN1C,19993498,,,193270,43256,37841-04-6,LC/MS Neg +100002206,alpha-CEHC,4045,277.14453,Cofactors and Vitamins,Tocopherol Metabolism,4229,AXODOWFEFKOVSH-UHFFFAOYAF,OC1=C(C)C(C)=C(OC(C)(CCC(O)=O)CC2)C2=C1C,8119154,,HMDB01518,9943542,48188,4072-32-6,LC/MS Neg +100002220,hydroquinone beta-D-glucopyranoside,1520,271.08232,Xenobiotics,Food Component/Plant,4744,BJRNKVDFDLYUGJ-UHFFFAOYAP,OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1,339,C06186,HMDB29943,346,38160,497-76-7,LC/MS Neg +100002253,cinnamoylglycine,3127,204.06661,Xenobiotics,Food Component/Plant,4664,YAADMLWHGMUGQL-VOTSOKGWBK,O=C(NCC(O)=O)/C=C/C1=CC=CC=C1,618829,,HMDB11621,709625,38637,16534-24-0,LC/MS Neg +100002259,cis-4-decenoylcarnitine (C10:1),1057,314.23259,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1801,,O=C([O-])CC(OC(CC/C=C\CCCCC)=O)C[N+](C)(C)C,28639171,,,,38178,98930-66-6,LC/MS Pos Late +100002284,"2S,3R-dihydroxybutyrate",1660,119.03498,Lipid,"Fatty Acid, Dihydroxy",1950,LOUGYXZSURQALL-GBXIJSLDBN,C[C@@H](O)[C@H](O)C(O)=O,9139682,,HMDB02453,10964471,62950,5057-93-2,LC/MS Polar +100002321,"carbamazepine 10,11-epoxide*",3125,253.09716,Xenobiotics,Drug - Neurological,5501,ZRWWEEVEIOGMMT-UHFFFAOYAD,O=C(N1C2=C(C3C(O3)C4=CC=CC=C14)C=CC=C2)N,2458,C07496,HMDB60658,2555,37020,36507-30-9,LC/MS Pos Early +100002322,carbamazepine glucuronide*,3884,411.11977,Xenobiotics,Drug - Neurological,5502,,O=C(N1C2=C(C=CC3=CC=CC=C13)C=CC=C2)NC4OC(C(O)=O)C(O)C(O)C4O,,,,,37056,,LC/MS Neg +100002356,(16 or 17)-methylstearate (a19:0 or i19:0),5993,297.2799,Lipid,"Fatty Acid, Branched",1579,YETXGSGCWODRAA-UHFFFAOYAR,OC(CCCCCCCCCCCCCCCC(C)C)=O,2340933,,HMDB37397,3083779,38296,2724-59-6,LC/MS Neg +100002367,"2R,3R-dihydroxybutyrate",1543,119.03498,Lipid,"Fatty Acid, Dihydroxy",1951,LOUGYXZSURQALL-PWNYCUMCBK,OC([C@H](O)[C@H](O)C)=O,17215960,,HMDB00498,13120901,63109,759-06-8,LC/MS Polar +100002390,4-methylbenzenesulfonate,2350,171.01213,Xenobiotics,Chemical,5832,JOXIMZWYDAKGHI-UHFFFAOYAG,CC1=CC=C(S(O)(=O)=O)C=C1,5876,C06677,,6101,43592,104-15-4,LC/MS Neg +100002394,1-hydroxy-2-naphthalenecarboxylate,3930,187.04006,Xenobiotics,Drug - Other,5643,SJJCQDRGABAVBB-UHFFFAOYAH,OC1=C(C(O)=O)C=CC2=C1C=CC=C2,6583,C03203,,6844,38140,86-48-6,LC/MS Neg +100002397,alpha-ketoglutaramate*,1916,144.03023,Amino Acid,Glutamate Metabolism,44,COJBGNAUUSNXHX-UHFFFAOYAQ,NC(CCC(C(O)=O)=O)=O,,,,48,62101,18465-19-5,LC/MS Polar +100002405,metformin,2817,130.10873,Xenobiotics,Drug - Metabolic,5441,XZWYZXLIPXDOLR-UHFFFAOYAB,N=C(N(C)C)NC(N)=N,3949,C07151,HMDB01921,4091,38306,1115-70-4,LC/MS Pos Early +100002406,ibuprofen acyl glucuronide,4976,381.15549,Xenobiotics,"Drug - Analgesics, Anesthetics",5149,ABOLXXZAJIAUGR-JPMMFUSZBB,CC(C)CC1=CC=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H]([C@](O)=O)O2)=O)C)C=C1,143793,,,163959,38366,115075-59-7,LC/MS Neg +100002417,"2,3-dihydroxyisovalerate",1050,133.05063,Xenobiotics,Food Component/Plant,4584,JTEYKUFKXGDTEU-UHFFFAOYAT,OC(C(O)C(C)(O)C)=O,657,C04039,HMDB12141,677,38276,1756-18-9,LC/MS Polar +100002454,allopurinol riboside,1660,267.07349,Xenobiotics,Drug - Metabolic,5480,,O[C@@H]1[C@@H](CO)O[C@@H](N2C(N=CN=C3O)=C3C=N2)[C@@H]1O,,,,,38321,16220-07-8,LC/MS Neg +100002458,3-methylglutaconate,2700,99.04518,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",331,WKRBKYFIJPGYQC-DUXPYHPUBK,OC(C/C(C)=C/C(O)=O)=O,1267861,,HMDB00522,1551553,57747,5746-90-7,LC/MS Polar +100002462,5-(galactosylhydroxy)-L-lysine,2755,325.16055,Amino Acid,Lysine Metabolism,114,,O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OC(CCC(N)C(O)=O)CN,,,,123986,43582,32448-36-5,LC/MS Pos Early +100002466,cysteinylglycine disulfide*,2547,298.05259,Amino Acid,Glutathione Metabolism,532,ZHRLECIZINSPKL-AKGZTFGVBW,OC(CNC(C(N)CSSC[C@@H](C(O)=O)N)=O)=O,17215992,,HMDB00709,,62103,70555-24-7,LC/MS Pos Early +100002488,isoursodeoxycholate,4809,391.28538,Lipid,Secondary Bile Acid Metabolism,3376,RUDATBOHQWOJDD-DNMBCGTGBA,O=C(O)CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C,113205,C17662,HMDB00686,127601,57577,78919-26-3,LC/MS Neg +100002489,oxypurinol,1656,151.02615,Xenobiotics,Drug - Metabolic,5481,HXNFUBHNUDHIGC-UHFFFAOYAQ,O=C(N1)NC2=C(C=NN2)C1=O,4483,D02365,HMDB00786,4644,41726,2465-59-0,LC/MS Polar +100002500,formiminoglutamate,1880,175.07134,Amino Acid,Histidine Metabolism,77,NRXIKWMTVXPVEF-BYPYZUCNBD,OC([C@@H](NC=N)CCC(O)=O)=O,388370,C00439,HMDB00854,439233,43493,816-90-0,LC/MS Pos Early +100002514,hydantoin-5-propionate,2080,171.04113,Amino Acid,Histidine Metabolism,73,VWFWNXQAMGDPGG-UHFFFAOYAX,O=C1NC(C(CCC(O)=O)N1)=O,761,C05565,HMDB01212,782,40473,5624-26-0,LC/MS Polar +100002528,sulfate*,616,96.9601,Xenobiotics,Chemical,5715,QAOWNCQODCNURD-UHFFFAOYAC,OS(O)(=O)=O,1086,C00059,HMDB01448,1118,46960,14808-79-8,LC/MS Neg +100002537,4-hydroxy-2-oxoglutaric acid,3073,161.00916,Lipid,"Fatty Acid, Dicarboxylate",1595,WXSKVKPSMAHCSG-UHFFFAOYAL,OC(C(O)=O)CC(C(O)=O)=O,579,C01127,HMDB02070,599,40062,1187-99-1,LC/MS Polar +100002544,4-hydroxyglutamate,1141,164.05535,Amino Acid,Glutamate Metabolism,48,HBDWQSHEVMSFGY-SCQFTWEKBW,OC(C(O)=O)C[C@@H](C(O)=O)N,388936,C03079,HMDB01344,439902,40499,2485-33-8,LC/MS Pos Early +100002557,N-methylhydantoin,1425,113.03565,Amino Acid,Creatine Metabolism,486,RHYBFKMFHLPQPH-UHFFFAOYAD,O=C(NC1=O)N(C1)C,62430,C02565,HMDB03646,69217,40006,616-04-6,LC/MS Neg +100002613,pantoate,1143,147.06628,Cofactors and Vitamins,Pantothenate and CoA Metabolism,4191,OTOIIPJYVQJATP-BYPYZUCNBD,OC([C@H](O)C(C)(C)CO)=O,388387,C00522,,439251,63061,470-29-1,LC/MS Neg +100002679,gamma-carboxyglutamate,903,192.05027,Amino Acid,Glutamate Metabolism,50,UHBYWPGGCSDKFX-UHFFFAOYAH,OC(C(C(O)=O)CC(C(O)=O)N)=O,37241,,HMDB41900,40772,38754,56271-99-9,LC/MS Pos Early +100002717,hydroxycotinine,2030,193.09716,Xenobiotics,Tobacco Metabolite,4451,XOKCJXZZNAUIQN-IENPIDJEBV,O=C1N(C)[C@H]([C@]2=CN=CC=C2)CC1O,8395266,,HMDB01390,10219774,38661,34834-67-8,LC/MS Pos Early +100002725,omeprazole,717,346.12199,Xenobiotics,Drug - Gastrointestinal,5433,SUBDBMMJDZJVOS-UHFFFAOYAZ,O=S(C1=NC2=C(C=C(C=C2)OC)N1)CC3=NC=C(C(OC)=C3C)C,4433,C07324,HMDB01913,4594,38600,73590-58-6,LC/MS Pos Late +100002726,atenolol,2668,267.17032,Xenobiotics,Drug - Cardiovascular,5359,METKIMKYRPQLGS-UHFFFAOYAT,OC(COC1=CC=C(CC(N)=O)C=C1)CNC(C)C,2162,D00235,HMDB01924,2249,38658,29122-68-7,LC/MS Pos Early +100002732,diphenhydramine,911,256.16959,Xenobiotics,Drug - Respiratory,5592,ZZVUWRFHKOJYTH-UHFFFAOYAI,CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2,2989,C06960,HMDB01927,3100,38669,147-24-0,LC/MS Pos Late +100002734,hydrochlorothiazide,2046,295.95719,Xenobiotics,Drug - Cardiovascular,5388,JZUFKLXOESDKRF-UHFFFAOYAN,ClC1=C(C=C2S(=O)(NCNC2=C1)=O)S(=O)(N)=O,3513,C07041,HMDB01928,3639,39625,58-93-5,LC/MS Neg +100002735,ranitidine,2910,315.14854,Xenobiotics,Drug - Gastrointestinal,5429,VMXUWOKSQNHOCA-UKTHLTGXBF,[O-][N+](/C=C(NC)/NCCSCC1=CC=C(CN(C)C)O1)=O,2272523,D00422,HMDB01930,3001055,38595,66357-59-3,LC/MS Pos Early +100002749,S-methylcysteine,880,134.02812,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",413,IDIDJDIHTAOVLG-VKHMYHEABD,OC([C@H](CSC)N)=O,22826,,HMDB02108,24417,39592,1187-84-4,LC/MS Neg +100002761,androsterone glucuronide,4953,465.24939,Lipid,Androgenic Steroids,3216,VFUIRAVTUVCQTF-BSOWLZGZBS,O[C@H]1[C@H](O)[C@@H]([C@](O)=O)O[C@@H](O[C@@H]2CC[C@@]3(C)[C@](CC[C@]4([H])[C@]3([H])CC[C@@]5(C)[C@@]4([H])CCC5=O)([H])C2)[C@@H]1O,102793,C11135,HMDB02829,114833,61846,1852-43-3,LC/MS Neg +100002769,argininate*,2150,176.10297,Amino Acid,Urea cycle; Arginine and Proline Metabolism,477,BMFMQGXDDJALKQ-BYPYZUCNBB,N=C(N)NCCC[C@H](O)C(O)=O,140984,,HMDB03148,160437,57461,157-07-3,LC/MS Pos Early +100002784,2-oxoarginine*,1760,174.08732,Amino Acid,Urea cycle; Arginine and Proline Metabolism,447,ARBHXJXXVVHMET-UHFFFAOYAC,OC(C(CCC/N=C(N)/N)=O)=O,542,C03771,HMDB04225,558,55072,3715-10-4,LC/MS Pos Early +100002796,cis-4-decenoate (10:1n6)*,4890,169.1234,Lipid,Medium Chain Fatty Acid,1427,XKZKQTCECFWKBN-SREVYHEPBE,OC(CC\C=C/CCCCC)=O,4471776,,,5312351,62873,505-90-8,LC/MS Neg +100002804,sertraline,1070,306.08108,Xenobiotics,Drug - Psychoactive,5539,VGKDLMBJGBXTGI-SJCJKPOMBV,ClC(C=[C@@](C=C1)[C@@H](C2=CC=CC=C32)CC[C@@H]3NC)=C1Cl,61881,C07246,HMDB05010,68617,39757,79559-97-0,LC/MS Pos Late +100002805,celecoxib,5283,380.0686,Xenobiotics,"Drug - Analgesics, Anesthetics",5159,RZEKVGVHFLEQIL-UHFFFAOYAD,FC(F)(C1=NN(C(C=C2)=CC=C2S(=O)(N)=O)C(C3=CC=C(C)C=C3)=C1)F,2562,C07589,HMDB05014,2662,38599,169590-42-5,LC/MS Neg +100002806,gabapentin,3123,172.13321,Xenobiotics,Drug - Neurological,5507,UGJMXCAKCUNAIE-UHFFFAOYAG,NCC1(CCCCC1)CC(O)=O,3328,D00332,HMDB05015,3446,38686,60142-96-3,LC/MS Pos Early +100002807,venlafaxine,848,278.21146,Xenobiotics,Drug - Psychoactive,5540,PNVNVHUZROJLTJ-UHFFFAOYAJ,COC1=CC=C(C(C2(CCCCC2)O)CN(C)C)C=C1,5454,C07187,HMDB05016,5656,38623,93413-69-5,LC/MS Pos Late +100002808,pantoprazole,4398,382.06785,Xenobiotics,Drug - Gastrointestinal,5434,IQPSEEYGBUAQFF-UHFFFAOYAJ,COC1=C(C(CS(C2=NC3=CC=C(C=C3N2)OC(F)F)=O)=NC=C1)OC,4517,C11806,HMDB05017,4679,38609,102625-70-7,LC/MS Neg +100002809,quetiapine,874,384.17403,Xenobiotics,Drug - Psychoactive,5565,URKOMYMAXPYINW-UHFFFAOYAD,OCCOCCN1CCN(C2=NC3=CC=CC=C3SC4=CC=CC=C24)CC1,4827,C07397,HMDB05021,5002,39787,111974-69-7,LC/MS Pos Late +100002849,ethyl glucuronide,793,221.06667,Xenobiotics,Chemical,5722,IWJBVMJWSPZNJH-XWBUKDKVBJ,O[C@H]([C@H]1O)[C@@H]([C@@H]([C@](O)=O)OC1OCC)O,134174,,HMDB10325,152226,39603,17685-04-0,LC/MS Neg +100002873,1-lignoceroyl-GPC (24:0),1907,608.46497,Lipid,Lysophospholipid,2541,4000,CCCCCCCCCCCCCCCCCCCCCCCC(OC[C@H](COP([O-])(OCC[N+](C)(C)C)=O)O)=O,24766539,,HMDB10405,,49617,325171-59-3,LC/MS Pos Late +100002875,1-(1-enyl-palmitoyl)-GPC (P-16:0)*,1547,480.34485,Lipid,Lysoplasmalogen,2724,HTZINLFNXLXRBC-CQLBIITFBS,CCCCCCCCCCCCCC/C=C\OC[C@H](COP([O-])(OCC[N+](C)(C)C)=O)O,9093054,,HMDB10407,10917802,52474,,LC/MS Pos Late +100002910,1-methyl-5-imidazoleacetate,1989,141.06586,Amino Acid,Histidine Metabolism,87,UJCGYTCAMOHYCG-UHFFFAOYAA,O=C(O)CC1=CN=CN1C,4954265,,HMDB04988,6451814,62946,4200-48-0,LC/MS Pos Early +100002911,glycoursodeoxycholate,5033,448.30684,Lipid,Secondary Bile Acid Metabolism,3381,4000,[H][C@]1([C@H](C)CCC(NCC(O)=O)=O)CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C,19973534,,HMDB00708,12310288,39379,64480-66-6,LC/MS Neg +100002912,tauroursodeoxycholate,5025,498.28948,Lipid,Secondary Bile Acid Metabolism,3385,4000,O=C(NCCS(=O)(O)=O)CC[C@@H](C)C1CC[C@@]2([H])[C@]3([H])[C@@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C,24539842,,HMDB00874,9848818,39378,14605-22-2,LC/MS Neg +100002914,3-(4-hydroxyphenyl)propionate,1670,165.05571,Xenobiotics,Benzoate Metabolism,4416,NMHMNPHRMNGLLB-UHFFFAOYAT,OC1=CC=C(CCC(O)=O)C=C1,9965,C01744,HMDB02199,10394,39587,501-97-3,LC/MS Neg +100002927,S-methylcysteine sulfoxide,900,152.03759,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",414,4000,NC(CS(C)=O)C(O)=O,74136,,HMDB29432,82142,43378,6853-87-8,LC/MS Pos Early +100002945,(14 or 15)-methylpalmitate (a17:0 or i17:0),5695,269.24868,Lipid,"Fatty Acid, Branched",1573,,CC(CCCCCCCCCCCCCC(O)=O)C,,,,,38768,,LC/MS Neg +100002951,eicosanedioate (C20-DC),5200.9,341.26973,Lipid,"Fatty Acid, Dicarboxylate",1633,JJOJFIHJIRWASH-UHFFFAOYAR,O=C(O)CCCCCCCCCCCCCCCCCCC(O)=O,68030,,,75502,39831,2424-92-2,LC/MS Neg +100002952,docosadioate (C22-DC),5291.8,369.30103,Lipid,"Fatty Acid, Dicarboxylate",1635,4000,O=C(O)CCCCCCCCCCCCCCCCCCCCC(O)=O,214170,C19625,,244872,39837,505-56-6,LC/MS Neg +100002953,16-hydroxypalmitate,5236.2,271.22786,Lipid,"Fatty Acid, Monohydroxy",1927,4000,OC(CCCCCCCCCCCCCCCO)=O,10034,C18218,HMDB06294,10466,39609,506-13-8,LC/MS Neg +100002968,quinine,3378,325.19106,Xenobiotics,Drug - Antibiotic,5258,LOUPRKONTZGTKE-WGFDLZGGBH,COC1=CC2=C(N=CC=C2[C@@H](O)C3N(CC4C=C)CCC4C3)C=C1,2010267,,,2728270,39767,130-95-0,LC/MS Pos Early +100002989,oleoyl-linoleoyl-glycerol (18:1/18:2) [1],3115,636.55616,Lipid,Diacylglycerol,2817,BLZVZPYMHLXLHG-RQOIEFAZBI,CCCCCCCC/C=C\CCCCCCCC(OCC(CO)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O,23975985,,HMDB07219,,46798,106292-55-1,LC/MS Pos Late +100002990,oleoyl-linoleoyl-glycerol (18:1/18:2) [2],3223,636.55616,Lipid,Diacylglycerol,2818,,CCCCCCCC/C=C\CCCCCCCC(OCC(COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)O)=O,29788004,,HMDB07219,,46799,104346-53-4,LC/MS Pos Late +100003000,1-(1-enyl-palmitoyl)-GPE (P-16:0)*,1558,438.2979,Lipid,Lysoplasmalogen,2725,QYTPGOPLNFESQC-RLHAVTDZBD,O=P(OCC[NH3+])([O-])OC[C@H](O)CO/C=C/CCCCCCCCCCCCCC,10471193,,,,39270,,LC/MS Pos Late +100003001,1-(1-enyl-stearoyl)-GPE (P-18:0)*,1649,466.3292,Lipid,Lysoplasmalogen,2729,,O=P(OCC[NH3+])([O-])OC[C@H](O)CO/C=C/CCCCCCCCCCCCCCCC,,,,,39271,,LC/MS Pos Late +100003009,doxycycline,829,445.16055,Xenobiotics,Drug - Antibiotic,5233,4000,O[C@@]12C([C@H](N(C)C)C(O)=C(C(N)=O)C2=O)[C@@H](O)C(C(C3=O)=C1O)[C@@H](C)C4=C3C(O)=CC=C4,,,,,39273,24390-14-5,LC/MS Pos Late +100003101,alpha-CEHC glucuronide*,2616,453.17662,Cofactors and Vitamins,Tocopherol Metabolism,4225,,OC(C1C(O)C(O)C(O)C(OC2=C(C)C(C)=C(OC(C)(CCC(O)=O)CC3)C3=C2C)O1)=O,,,,134819285,39346,477200-36-5,LC/MS Neg +100003119,N-oleoyltaurine,5610,388.2527,Lipid,Endocannabinoid,2078,KOGRJTUIKPMZEJ-KTKRTIGZBU,O=C(CCCCCCC/C=C\CCCCCCCC)NCCS(O)(=O)=O,4941625,,,6437033,39732,52514-04-2,LC/MS Neg +100003124,linamarin,1440,265.13942,Xenobiotics,Food Component/Plant,4761,QLTCHMYAEJEXBT-ZEBDFXRSBH,O[C@H]([C@H]1O)[C@@H]([C@@H](CO)O[C@H]1OC(C)(C#N)C)O,10657,C01594,HMDB33699,11128,39606,554-35-8,LC/MS Pos Early +100003151,linoleoylcarnitine (C18:2)*,1430,424.34214,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)",1812,MJLXQSQYKZWZCB-DQFWFXSYBW,[O-]C(C[C@H](C[N+](C)(C)C)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O,4952667,,HMDB06469,6450015,46223,36816-10-1,LC/MS Pos Late +100003169,isoleucylglycine,1992,187.10881,Peptide,Dipeptide,802,UCGDDTHMMVWVMV-UHFFFAOYAU,O=C(C(C(CC)C)N)NCC(O)=O,303621,,HMDB28907,342532,40008,868-28-0,LC/MS Neg +100003240,N-stearoyltaurine,5782,390.26835,Lipid,Endocannabinoid,2079,LMIJIHJZVURGQK-UHFFFAOYAS,O=C(CCCCCCCCCCCCCCCCC)NCCS(=O)(O)=O,147194,,,168274,39730,63155-80-6,LC/MS Neg +100003258,2-O-methylascorbic acid,778,189.04046,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,4207,RMHBODZVODTFAH-UHFFFAOYAP,OC1=C(OC)C(C(C(CO)O)O1)=O,90149,,,99779,63990,17860-87-6,LC/MS Neg +100003271,beta-citrylglutamate,530,320.06232,Amino Acid,Glutamate Metabolism,54,GAQNUGISBQJMKO-UHFFFAOYAK,OC(CC(C(NC(CCC(O)=O)C(O)=O)=O)(CC(O)=O)O)=O,19992713,C20775,,72715786,54923,73590-26-8,LC/MS Neg +100003397,trimethylamine N-oxide,2100,76.07569,Lipid,Phospholipid Metabolism,2147,UYPYRKYUKCHHIB-UHFFFAOYAU,C[N+](C)([O-])C,1113,C01104,HMDB00925,1145,40406,1184-78-7,LC/MS Pos Early +100003415,N6-methyllysine,2831,161.12846,Amino Acid,Lysine Metabolism,109,PQNASZJZHFPQLE-LURJTMIEBL,O=C([C@H](CCCCNC)N)O,144469,C02728,HMDB02038,164795,62860,1188-07-4,LC/MS Pos Early +100003432,dihydroferulate,1928,195.06628,Xenobiotics,Food Component/Plant,4689,BOLQJTPHPSDZHR-UHFFFAOYAM,O=C(CCC1=CC=C(O)C(OC)=C1)O,13701,,,14340,40481,1135-23-5,LC/MS Neg +100003434,imidazole propionate,2263,141.06586,Amino Acid,Histidine Metabolism,76,ZCKYOWGFRHAZIQ-UHFFFAOYAI,OC(CCC1=CN=CN1)=O,63798,,HMDB02271,70630,40730,1074-59-5,LC/MS Pos Early +100003437,imipramine,997,281.20123,Xenobiotics,Drug - Psychoactive,5549,BCGWQEUPMDMJNV-UHFFFAOYAX,CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31,3568,C07049,HMDB01848,3696,40446,113-52-0,LC/MS Pos Late +100003442,paroxetine,963,330.15,Xenobiotics,Drug - Psychoactive,5551,AHOUBRCZNHFOSL-YOEHRIQHBL,FC1=CC=[C@]([C@@H]2CCNC[C@H]2COC3=CC(OCO4)=C4C=C3)C=C1,39888,"D02362,C07415",,43815,40461,110429-49-8,LC/MS Pos Late +100003444,citalopram/escitalopram,908,325.17107,Xenobiotics,Drug - Psychoactive,5553,WSEQXVZVJXJVFP-FQEVSTJZBT,FC1=CC=[C@]([C@]2(CCCN(C)C)OCC3=C2C=CC(C#N)=C3)C=C1,129277,D07913,HMDB05028,146570,40459,219861-08-2,LC/MS Pos Late +100003470,pregnanediol-3-glucuronide,5145,495.29634,Lipid,Progestin Steroids,3165,ZFFFJLDTCLJDHL-JQYCEVDMBA,[H][C@]12CC[C@]3([C@@]4(CC[C@]([C@@H](O)C)([C@]4(CC[C@@]3([C@]1(CC[C@@H](O[C@@H]5O[C@H]([C@](O)=O)[C@H]([C@@H]([C@H]5O)O)O)C2)C)[H])C)[H])[H])[H],110346,,HMDB10318,123796,40708,1852-49-9,LC/MS Neg +100003472,(15:2)-anacardic acid,5565,343.22786,Xenobiotics,Food Component/Plant,4540,KAOMOVYHGLSFHQ-UTOQUPLUBC,O=C(C1=C(O)C=CC=C1CCCCCCC/C=C\C/C=C\CCC)O,9998782,,HMDB33896,11824131,41397,11034-77-8,LC/MS Neg +100003473,alliin,1470,178.05324,Xenobiotics,Food Component/Plant,4627,XUHLIQGRKRUKPH-ITZCMCNPBT,C=CCS(C[C@H](N)C(O)=O)=O,78760,C08265,HMDB33592,87310,41494,556-27-4,LC/MS Pos Early +100003641,valylglycine,1506,173.09316,Peptide,Dipeptide,982,IOUPEELXVYPCPG-UHFFFAOYAB,O=C(C(C(C)C)N)NCC(O)=O,120256,,HMDB29127,136487,40475,686-43-1,LC/MS Neg +100003674,prolylglycine,2136,173.09207,Peptide,Dipeptide,896,RNKSNIBMTUYWSH-YFKPBYRVBZ,O=[C@]([C@H]1NCCC1)NCC(O)=O,4932143,,HMDB11178,6426709,40703,2578-57-6,LC/MS Pos Early +100003686,N-palmitoylglycine,5580,312.25441,Lipid,Fatty Acid Metabolism (Acyl Glycine),1749,KVTFEOAKFFQCCX-UHFFFAOYAT,O=C(CCCCCCCCCCCCCCC)NCC(O)=O,133100,,HMDB13034,151008,42092,2441-41-0,LC/MS Neg +100003695,mannonate*,2736,195.05102,Xenobiotics,Food Component/Plant,4767,RGHNJXZEOKUKBD-MBMOQRBOBN,O=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,2496757,,,3246006,62864,642-99-9,LC/MS Polar +100003769,norfluoxetine,1008,296.12568,Xenobiotics,Drug - Psychoactive,5537,WIQRCHMSJFFONW-UHFFFAOYAX,NCCC(OC1=CC=C(C(F)(F)F)C=C1)C2=CC=CC=C2,4382,,HMDB60551,4541,37252,83891-03-6,LC/MS Pos Late +100003892,lanthionine,1730,209.05906,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",422,DWPCPZJAHOETAG-IMJSIDKUBX,O=C([C@H](CSC[C@@H](C(O)=O)N)N)O,88959,,,98504,42002,3183-08-2,LC/MS Pos Early +100003901,2-stearoyl-GPE (18:0)*,6350,480.30956,Lipid,Lysophospholipid,2562,KIHAGWUUUHJRMS-JOCHJYFZBB,OC[C@@H](OC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[NH3+])([O-])=O,24769218,,HMDB11129,,41220,,LC/MS Neg +100003926,(R)-3-hydroxybutyrylcarnitine,2400,248.14925,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)",1837,,CC(CC(OC(C[N+](C)(C)C)CC([O-])=O)=O)O,,,HMDB13127,53481617,43264,,LC/MS Pos Early +100003954,5-hydroxymethyl-2-furoic acid,962,141.01933,Amino Acid,Tyrosine Metabolism,211,PCSKKIUURRTAEM-UHFFFAOYAN,O=C(C1=CC=C(CO)O1)O,72827,C20448,HMDB02432,80642,42040,6338-41-6,LC/MS Neg +100003964,famotidine,2620,336.03765,Xenobiotics,Drug - Gastrointestinal,5431,XUFQPHANEAPEMJ-UHFFFAOYAG,O=S(/N=C(CCSCC1=CSC(/N=C(N)\N)=N1)/N)(N)=O,3208,D00318,HMDB01919,5702160,42613,76824-35-6,LC/MS Neg +100003965,doxylamine,3299,271.18049,Xenobiotics,Drug - Respiratory,5593,HCFDWZZGGLSKEP-UHFFFAOYAC,CN(C)CCOC(C1=CC=CC=C1)(C)C2=NC=CC=C2,3050,,HMDB01936,3162,43024,562-10-7,LC/MS Pos Early +100003968,triamterene,3164,254.11487,Xenobiotics,Drug - Cardiovascular,5378,FNYLWPVRPXGIIP-UHFFFAOYAQ,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C3=CC=CC=C3,5345,D00386,HMDB01940,5546,42593,396-01-0,LC/MS Pos Early +100004011,cimetidine,3176,251.10844,Xenobiotics,Drug - Gastrointestinal,5432,,N#CN/C(NCCSCC1=C(C)NC=N1)=N\C,,,,,42592,51481-61-9,LC/MS Neg +100004015,diltiazem,888,415.16861,Xenobiotics,Drug - Cardiovascular,5361,HSUGRBWQSSZJOP-RTWAWAEBBV,O=C1N(CCN(C)C)C2=C(C=CC=C2)S[C@H]([C@H]1OC(C)=O)[C@]3=CC=C(OC)C=C3,35850,C06958,HMDB14487,39186,42981,33286-22-5,LC/MS Pos Late +100004018,fexofenadine,944,502.29519,Xenobiotics,Drug - Respiratory,5594,RWTNPBWLLIMQHL-UHFFFAOYAM,O=C(C(C)(C)C1=CC=C(C(CCCN2CCC(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CC2)O)C=C1)O,3231,C06999,HMDB05030,3348,42021,83799-24-0,LC/MS Pos Late +100004020,itraconazole,1196,705.24659,Xenobiotics,Drug - Antibiotic,5248,VHVPQPYKVGDNFY-ZPGVKDDIBW,O=C1N(C(CC)C)N=CN1C2=CC=C(N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5O[C@]([C@@]6=CC=C(C=C6Cl)Cl)(CN7N=CN=C7)OC5)C=C2,49927,D00350,,55283,43006,84625-61-6,LC/MS Pos Late +100004034,gemfibrozil,5166,249.14961,Xenobiotics,Drug - Metabolic,5478,HEMJJKBWTPKOJG-UHFFFAOYAS,OC(C(C)(C)CCCOC1=C(C)C=CC(C)=C1)=O,3345,D00334,HMDB15371,3463,42984,25812-30-0,LC/MS Neg +100004046,N-acetylcarnosine,1235,267.10988,Amino Acid,Histidine Metabolism,81,BKAYIFDRRZZKNF-VIFPVBQEBE,OC([C@H](CC1=CN=CN1)NC(CCNC(C)=O)=O)=O,8079136,,HMDB12881,9903482,43488,56353-15-2,LC/MS Neg +100004054,margaroylcarnitine (C17)*,1424,414.35779,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)",1789,,[O-]C(CC(C[N+](C)(C)C)OC(CCCCCCCCCCCCCCCC)=O)=O,35015987,,HMDB06210,,57512,106182-29-0,LC/MS Pos Late +100004056,N-methyltaurine,1650,138.02303,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",428,SUZRRICLUFMAQD-UHFFFAOYAV,O=S(O)(CCNC)=O,7594,,,7882,42989,107-68-6,LC/MS Polar +100004059,histidine betaine (hercynine)*,2094,198.12371,Xenobiotics,Food Component/Plant,4740,GPPYTCRVKHULJH-UHFFFAOYAG,C[N+](C)(C(C([O-])=O)CC1=CN=CN1)C,2340795,,,3083620,62278,534-30-5,LC/MS Pos Early +100004083,glycohyocholate,5020,464.30176,Lipid,Secondary Bile Acid Metabolism,3393,,C[C@@]([C@@]1([H])C[C@@H]2O)(CC2)[C@](CC3)([H])[C@]([C@H](O)[C@@H]1O)([H])[C@@](CC4)([H])[C@]3(C)[C@H]4[C@H](C)CCC(NCC(O)=O)=O,,,,,42574,,LC/MS Neg +100004088,retinal,1666,285.2213,Cofactors and Vitamins,Vitamin A Metabolism,4291,NCYCYZXNIZJOKI-OVSJKPMPBO,O=C([H])/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,553582,C00376,HMDB01358,638015,40807,,LC/MS Pos Late +100004089,2-hydroxydecanoate,4840,187.13396,Lipid,"Fatty Acid, Monohydroxy",1879,GHPVDCPCKSNJDR-UHFFFAOYAC,OC(C(O)=O)CCCCCCCC,20195,,,21488,42489,5393-81-7,LC/MS Neg +100004110,3-methyl catechol sulfate (2),2860,203.00196,Xenobiotics,Benzoate Metabolism,4351,,OC1=C(OS(=O)(O)=O)C(C)=CC=C1,,,,,46164,,LC/MS Neg +100004111,4-methylcatechol sulfate,2665,203.00196,Xenobiotics,Benzoate Metabolism,4353,,OC1=CC(C)=CC=C1OS(O)(=O)=O,,,,,46146,,LC/MS Neg +100004112,3-methyl catechol sulfate (1),2790,203.00196,Xenobiotics,Benzoate Metabolism,4350,,OC1=C(C)C=CC=C1OS(O)(=O)=O,,,,,46165,,LC/MS Neg +100004169,2-hydroxyibuprofen,807,205.12231,Xenobiotics,"Drug - Analgesics, Anesthetics",5145,,OC(C)(C)CC(C=C1)=CC=C1C(C(O)=O)C,,,HMDB60920,10443535,43330,51146-55-5,LC/MS Pos Late +100004171,carboxyibuprofen,1920,235.09758,Xenobiotics,"Drug - Analgesics, Anesthetics",5147,DIVLBIVDYADZPL-UHFFFAOYAN,OC(C(CC1=CC=C(C(C(O)=O)C)C=C1)C)=O,8619532,,HMDB60564,10444113,43333,15935-54-3,LC/MS Neg +100004173,O-desmethylvenlafaxine,3253,264.19581,Xenobiotics,Drug - Psychoactive,5541,,CN(CC(C1(CCCCC1)O)C2=CC=C(C=C2)O)C,111300,D07793,HMDB60532,125017,43334,300827-87-6,LC/MS Pos Early +100004174,zolpidem,3346,308.17574,Xenobiotics,Drug - Psychoactive,5569,,CN(C(CC1=C(C2=CC=C(C=C2)C)N=C3C=CC(C)=CN13)=O)C,,,,,62976,82626-48-0,LC/MS Pos Early +100004175,warfarin,1096,309.11214,Xenobiotics,Drug - Cardiovascular,5370,,O=C1C(C(C2=CC=CC=C2)CC(C)=O)=C(O)C(C=CC=C3)=C3O1,,C01541,HMDB01935,,43335,5543-57-7,LC/MS Pos Late +100004176,ketopioglitazone,3335,371.10601,Xenobiotics,Drug - Metabolic,5457,,O=C1N([H])C(SC1CC(C=C2)=CC=C2OCCC3=NC=C(C(C)=O)C=C3)=O,,,,,43579,146062-45-5,LC/MS Pos Early +100004177,hydroxypioglitazone (M-IV),3080,373.12166,Xenobiotics,Drug - Metabolic,5458,,O=C1N([H])C(SC1CC(C=C2)=CC=C2OCCC(C=C3)=NC=C3C(C)O)=O,,,,,43580,146062-44-4,LC/MS Pos Early +100004182,3b-hydroxy-5-cholenoic acid,5205,373.27482,Lipid,Secondary Bile Acid Metabolism,3406,HIAJCGFYHIANNA-QIZZZRFXBQ,O[C@@H]1CC2=CC[C@@]([C@@]3([H])[C@@]2(C)CC1)([H])[C@@]4([H])[C@@](CC3)(C)[C@]([C@H](C)CCC(O)=O)([H])CC4,83950,,HMDB00308,92997,43507,5255-17-4,LC/MS Neg +100004208,guaiacol sulfate,2344,203.00196,Xenobiotics,Benzoate Metabolism,4349,AQTYXAPIHMXAAV-UHFFFAOYAZ,COC1=C(OS(O)(=O)=O)C=CC=C1,21078,,HMDB60013,22473,46111,,LC/MS Neg +100004227,2-aminooctanoate,750,160.13321,Lipid,"Fatty Acid, Amino",1686,AKVBCGQVQXPRLD-UHFFFAOYAX,CCCCCCC(C(O)=O)N,62727,,HMDB00991,69522,43343,644-90-6,LC/MS Pos Late +100004241,furosemide,3515,329.00044,Xenobiotics,Drug - Cardiovascular,5381,ZZUFCTLCJUWOSV-UHFFFAOYAU,NS(=O)(C1=C(C=C(C(C(O)=O)=C1)NCC2=CC=CO2)Cl)=O,3322,D00331,HMDB01933,3440,43009,54-31-9,LC/MS Neg +100004243,gamma-CEHC glucuronide*,2500,439.16097,Cofactors and Vitamins,Tocopherol Metabolism,4224,,OC(C1C(O)C(O)C(O)C(OC2=C(C)C(C)=C(OC(C)(CCC(O)=O)CC3)C3=C2)O1)=O,,,,,42381,,LC/MS Neg +100004284,dimethyl sulfone,832,95.01613,Xenobiotics,Chemical,5780,HHVIBTZHLRERCL-UHFFFAOYAG,CS(C)(=O)=O,5978,C11142,HMDB04983,6213,43424,67-71-0,LC/MS Pos Early +100004286,guaifenesin,2656,199.09649,Xenobiotics,Drug - Respiratory,5603,HSRJKNPTNIJEKV-UHFFFAOYAG,COC1=CC=CC=C1OCC(CO)O,3396,D00337,HMDB04998,3516,43390,93-14-1,LC/MS Pos Early +100004295,2-piperidinone,1675,100.07569,Xenobiotics,Food Component/Plant,4468,XUWHAWMETYGRKB-UHFFFAOYAE,O=C1CCCCN1,12144,,HMDB11749,12665,43400,675-20-7,LC/MS Pos Early +100004299,N-acetyl-1-methylhistidine*,2100,212.1028,Amino Acid,Histidine Metabolism,72,,OC(C(CC1=CN(C)C=N1)NC(C)=O)=O,,,,53859791,43255,,LC/MS Pos Early +100004318,indolin-2-one,2575,134.06004,Xenobiotics,Food Component/Plant,4747,JYGFTBXVXVMTGB-UHFFFAOYAF,O=C1CC2=C(N1)C=CC=C2,284794,C12312,,321710,43374,59-48-3,LC/MS Pos Early +100004322,2-aminophenol sulfate,1677,188.0023,Xenobiotics,Food Component/Plant,5048,VSTZVCJQGSLNLL-UHFFFAOYAM,NC1=CC=CC=C1OS(O)(=O)=O,158022,,HMDB61116,181670,43266,,LC/MS Neg +100004326,3-acetylphenol sulfate,2477,215.00196,Xenobiotics,Chemical,5735,CGFRVKXGZRODPA-UHFFFAOYAL,CC(C1=CC=CC(OS(=O)(O)=O)=C1)=O,16230535,,,,48693,,LC/MS Neg +100004328,"sphingomyelin (d18:1/14:0, d16:1/16:0)*",1998,675.54355,Lipid,Sphingomyelins,2996,KYICBZWZQPCUMO-PSALXKTOBW,CCCCCCCCCCCCCC(N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H])=O,9608732,,HMDB12097,11433862,42463,,LC/MS Pos Late +100004329,"sphingomyelin (d18:2/16:0, d18:1/16:1)*",2002,701.5592,Lipid,Sphingomyelins,3000,,CCCCC/C=C/CCCCCCCCC(N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H])=O,,,,,42459,,LC/MS Pos Late +100004396,3-hydroxyadipate*,3131,161.04554,Lipid,"Fatty Acid, Dicarboxylate",1599,YVOMYDHIQVMMTA-UHFFFAOYAG,OC(CC(O)=O)CCC(O)=O,133894,,HMDB00345,151913,62069,,LC/MS Polar +100004414,2-hydroxyphytanate*,5751,327.29047,Lipid,"Fatty Acid, Branched",1585,CGKMKXBKVBXUGK-UHFFFAOYAY,OC(C(O)=O)C(C)CCCC(C)CCCC(C)CCCC(C)C,164249,,,189026,61702,14721-68-7,LC/MS Neg +100004494,3-hydroxycotinine glucuronide,1745,367.11469,Xenobiotics,Tobacco Metabolite,4454,WALNNKZUGHYSCT-MGKNELHOBT,CN(C1=O)[C@@H](C[C@H]1O[C@@H]2O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C3=CN=CC=C3,159230,,HMDB01204,183115,43470,132929-88-5,LC/MS Neg +100004499,6-oxopiperidine-2-carboxylate,965,142.05096,Amino Acid,Lysine Metabolism,127,FZXCPFJMYOQZCA-UHFFFAOYAC,OC(C1CCCC(N1)=O)=O,2282737,,HMDB61705,3014237,43231,34622-39-4,LC/MS Neg +100004509,S-allylcysteine,2690,162.05833,Xenobiotics,Food Component/Plant,4851,ZFAHNWWNDFHPOH-UHFFFAOYAF,OC(C(CSCC=C)N)=O,88744,,HMDB34323,98280,43239,21593-77-1,LC/MS Pos Early +100004523,N-delta-acetylornithine,2719.9,173.09316,Amino Acid,Urea cycle; Arginine and Proline Metabolism,463,SRXKAYJJGAAOBP-UHFFFAOYAF,CC(NCCCC(N)C(O)=O)=O,8096135,,,9920500,43249,,LC/MS Polar +100004541,acisoga,2297,183.1139,Amino Acid,Polyamine Metabolism,506,OAUYENAPBFTAQT-UHFFFAOYAN,O=C1N(CCCN([H])C(C)=O)CCC1,114601,,,129397,43258,106692-36-8,LC/MS Neg +100004542,2-aminoheptanoate,3160,146.11756,Lipid,"Fatty Acid, Amino",1681,RDFMDVXONNIGBC-UHFFFAOYAG,OC(C(CCCCC)N([H])[H])=O,198338,,,227939,43761,1115-90-8,LC/MS Pos Early +100004561,N-formylanthranilic acid,2150,164.03531,Amino Acid,Tryptophan Metabolism,259,LLLPDUXGHXIXIW-UHFFFAOYAW,OC(C1=CC=CC=C1N([H])C=O)=O,91624,C05653,HMDB04089,101399,43549,3342-77-6,LC/MS Neg +100004575,"N2,N5-diacetylornithine",1367,215.10373,Amino Acid,Urea cycle; Arginine and Proline Metabolism,465,XUYANFPPYJSBPU-UHFFFAOYAB,OC(C(CCCNC(C)=O)N([H])C(C)=O)=O,8573834,,,65977,43591,39825-23-5,LC/MS Neg +100004601,1H-indole-7-acetic acid,2862,174.05605,Xenobiotics,Bacterial/Fungal,5089,KNSAWRXCIVESQC-UHFFFAOYAV,O=C(O)CC1=C2C(C=CN2)=CC=C1,13535457,,,,57783,39689-63-9,LC/MS Neg +100004634,3-methoxytyramine sulfate,1722,246.04416,Amino Acid,Tyrosine Metabolism,197,ORZHQEJEAKXCJA-UHFFFAOYAN,NCCC1=CC(OC)=C(OS(=O)(O)=O)C=C1,21233674,,,,44618,,LC/MS Neg +100004635,methionine sulfone,1250,182.04816,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",395,UCUNFLYVYCGDHP-UHFFFAOYAG,O=S(C)(CCC(N)C(O)=O)=O,63154,,,69961,44878,820-10-0,LC/MS Pos Early +100005350,1-linolenoyl-GPC (18:3)*,1410,518.32412,Lipid,Lysophospholipid,2511,,C[N+](CCOP(OCC(O)COC(CCCCCCC/C=C/C/C=C/C/C=C/CC)=O)([O-])=O)(C)C,,,HMDB10388,,45951,,LC/MS Pos Late +100005367,N-acetylalliin,1348,220.06381,Xenobiotics,Food Component/Plant,4628,,C=CCS(C[C@H](NC(C)=O)C(O)=O)=O,,,,,45404,,LC/MS Pos Early +100005372,1-(1-enyl-oleoyl)-GPE (P-18:1)*,1566,464.3136,Lipid,Lysoplasmalogen,2727,,O=P(OCC[NH3+])([O-])OC[C@H](O)CO/C=C/CCCCCC/C=C/CCCCCCCC,,,,,44621,,LC/MS Pos Late +100005373,fructosyllysine,2784,309.16563,Amino Acid,Lysine Metabolism,115,BFSYFTQDGRDJNV-QCNRFFRDBO,OC[C@@H](O)[C@@H](O)[C@H](O)C(CNCCCC[C@@H](N)C(O)=O)=O,110281,,,123708,46227,21291-40-7,LC/MS Pos Early +100005383,N-methylpipecolate,1932,144.10191,Xenobiotics,Bacterial/Fungal,5090,BPSLZWSRHTULGU-ZCFIWIBFBM,CN1[C@@H](C(O)=O)CCCC1,9461516,,,11286529,47101,41447-17-0,LC/MS Pos Early +100005384,O-sulfo-L-tyrosine,990,260.02343,Xenobiotics,Chemical,5718,CIQHWLTYGMYQQR-QMMMGPOBBK,OS(OC1=CC=C(C[C@H](N)C(O)=O)C=C1)(=O)=O,448617,,,514186,45413,,LC/MS Neg +100005389,ferulic acid 4-sulfate,1200,273.00744,Xenobiotics,Food Component/Plant,4711,PZPATWACAAOHTJ-HWKANZROBD,COC1=C(OS(O)(=O)=O)C=CC(/C=C/C(O)=O)=C1,4878542,,HMDB29200,6305574,47114,86321-29-1,LC/MS Neg +100005391,3-(3-hydroxyphenyl)propionate sulfate,1294,245.01253,Xenobiotics,Benzoate Metabolism,4411,IQWLPDPKVFZEOK-UHFFFAOYAQ,OS(OC1=CC=CC(CCC(O)=O)=C1)(=O)=O,162993,,,187488,45415,86321-32-6,LC/MS Neg +100005402,11-ketoetiocholanolone glucuronide,4280,479.22865,Lipid,Androgenic Steroids,3212,,O=C1C2[C@](CC[C@H]3OC4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O4)(C)[C@](C3)([H])CCC2C(CCC5=O)[C@]5(C)C1,,,,,47135,17181-16-7,LC/MS Neg +100005403,etiocholanolone glucuronide,4915,465.24939,Lipid,Androgenic Steroids,3229,,O=C1[C@](CC2)(C)C(CC1)C3C2[C@](CC[C@H]4OC5[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O5)(C)[C@](C4)([H])CC3,,,HMDB04484,270605,47112,3602-09-3,LC/MS Neg +100005418,17alpha-hydroxypregnanolone glucuronide,5071.9,509.2756,Lipid,Pregnenolone Steroids,3130,,O=C(C)[C@]1(O)[C@]2(C)C(CC1)C3C(CC2)[C@](CC[C@@H](OC4[C@H](O)[C@@H](O)[C@H](O)[C@@H]([C@@](O)=O)O4)C5)(C)[C@@]5([H])CC3,,,,,47403,,LC/MS Neg +100005466,N-acetyltaurine,1249,166.01795,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",429,CXJAAWRLVGAKDV-UHFFFAOYAS,O=S(CCNC(C)=O)(O)=O,140553,,,159864,48187,,LC/MS Polar +100005716,1-oleoyl-GPG (18:1)*,5610,509.28849,Lipid,Lysophospholipid,2605,,O[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)COP(OCC(O)CO)(O)=O,34999689,,,,45968,,LC/MS Neg +100005717,1-palmitoyl-GPG (16:0)*,5570,483.27284,Lipid,Lysophospholipid,2600,BVJSKAUUFXBDOB-UHFFFAOYAJ,O=P(OCC(O)CO)(O)OCC(O)COC(CCCCCCCCCCCCCCC)=O,2548639,,,3300276,45970,,LC/MS Neg +100005834,9-hydroxystearate,5384,299.25917,Lipid,"Fatty Acid, Monohydroxy",1919,RKHXDCVAPIMDMG-UHFFFAOYAA,OC(CCCCCCCC(O)=O)CCCCCCCCC,7844595,,HMDB61661,9570127,47120,25498-28-6,LC/MS Neg +100005850,3-methylglutarylcarnitine (2),2687,290.15982,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",339,HFCPFJNSBPQJDP-UHFFFAOYAE,[O-]C(CC(C[N+](C)(C)C)OC(CC(C)CC(O)=O)=O)=O,113619,,HMDB00552,128145,46548,,LC/MS Pos Early +100005864,methyl glucopyranoside (alpha + beta),1070,193.0718,Xenobiotics,Food Component/Plant,4896,,O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)OC)O)O,,,,,46144,,LC/MS Neg +100005946,2-keto-3-deoxy-gluconate,1900,177.04046,Xenobiotics,Food Component/Plant,4930,WPAMZTWLKIDIOP-WVZVXSGGBW,OC[C@@H](O)[C@@H](O)CC(C(O)=O)=O,141630,C00204,HMDB01353,161227,48141,17510-99-5,LC/MS Polar +100005972,alpha-CEHC sulfate,3090,357.10134,Cofactors and Vitamins,Tocopherol Metabolism,4226,,CC1=C(OS(O)(=O)=O)C(C)=C2C(OC(C)(CCC(O)=O)CC2)=C1C,,,,,47666,,LC/MS Neg +100005985,"sphingomyelin (d18:2/14:0, d18:1/14:1)*",1860,673.5279,Lipid,Sphingomyelins,2997,,CCCC/C=C/CCCCCCCC(N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H])=O,,,,,47154,,LC/MS Pos Late +100005986,"sphingomyelin (d18:1/24:1, d18:2/24:0)*",3200,813.68441,Lipid,Sphingomyelins,3012,WKZHECFHXLTOLJ-QYKFWSDSBN,O[C@H](/C=C/CCCCCCCCCCCCC)[C@H](CO[P](OCC[N+](C)(C)C)([O-])=O)NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O,24846874,,HMDB12107,,47153,94359-13-4,LC/MS Pos Late +100005996,octadecenedioylcarnitine (C18:1-DC)*,1180,456.33197,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)",1836,CYPBWZKNUDFJJE-PLNGDYQABU,O=C(CCCCCCC/C=C\CCCCCCCC(O)=O)OC(CC([O-])=O)C[N+](C)(C)C,28639201,,,,61865,251981-06-3,LC/MS Pos Late +100005998,octadecanedioylcarnitine (C18-DC)*,1227,458.34762,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)",1835,ULCCGBCYWCYNIC-UHFFFAOYAW,O=C(CCCCCCCCCCCCCCCCC(O)=O)OC(CC([O-])=O)C[N+](C)(C)C,28639203,,,,61867,123233-50-1,LC/MS Pos Late +100006005,"5alpha-androstan-3alpha,17beta-diol monosulfate (2)",5080,371.18976,Lipid,Androgenic Steroids,3255,,C[C@@]12[C@](CCC3C2CC[C@@]4(C)C3CC[C@@H]4O)([H])C[C@H](OS(=O)(O)=O)CC1,,,,,37185,,LC/MS Neg +100006051,myristoleoylcarnitine (C14:1)*,1316,370.29471,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1805,,O=C(CCCCCCC/C=C\CCCC)O[C@H](CC([O-])=O)C[N+](C)(C)C,34999520,,,90659872,48182,889848-55-9,LC/MS Pos Late +100006056,N-formylphenylalanine,2360,192.06661,Amino Acid,Tyrosine Metabolism,218,NSTPXGARCQOSAU-VIFPVBQEBQ,OC([C@@H](NC=O)CC1=CC=CC=C1)=O,663938,,,759256,48433,13200-85-6,LC/MS Neg +100006082,4-hydroxychlorothalonil,4427,244.90817,Xenobiotics,Chemical,5835,MDQKYGOECVSPIW-UHFFFAOYAI,ClC1=C(C#N)C(Cl)=C(Cl)C(O)=C1C#N,31530,,,34217,48441,28343-61-5,LC/MS Neg +100006089,isoeugenol sulfate,3893,243.03326,Xenobiotics,Food Component/Plant,4932,,C/C=C/C1=CC(OC)=C(OS(O)(=O)=O)C=C1,157181,,,,48997,,LC/MS Neg +100006092,tyramine O-sulfate,1565,216.0336,Amino Acid,Tyrosine Metabolism,217,DYDUXGMDSXJQFT-UHFFFAOYAH,NCCC1=CC=C(OS(O)(=O)=O)C=C1,134849,,HMDB06409,153005,48408,30223-92-8,LC/MS Neg +100006098,3-hydroxypyridine sulfate,1595.5,173.98665,Xenobiotics,Chemical,5843,,O=S(OC1=CC=CN=C1)(O)=O,16232314,,,,48448,1955-23-3,LC/MS Neg +100006105,4-methylguaiacol sulfate,2978,217.01761,Xenobiotics,Benzoate Metabolism,4348,,CC1=CC=C(OS(=O)(O)=O)C(OC)=C1,,,,,48418,756760-43-7,LC/MS Neg +100006106,maltol sulfate,1503,204.98123,Xenobiotics,Food Component/Plant,4465,,O=C1C=COC(C)=C1OS(=O)(O)=O,,,,,48696,,LC/MS Neg +100006115,arabonate/xylonate,2700,165.04046,Carbohydrate,Pentose Metabolism,1224,,OC([C@H]([C@@H]([C@@H](CO)O)O)O)=O,,,,,48255,,LC/MS Polar +100006116,methyl-4-hydroxybenzoate sulfate,2873,230.99688,Xenobiotics,Benzoate Metabolism,4387,,O=C(OC)C1=CC=C(OS(=O)(O)=O)C=C1,,,,,48429,,LC/MS Neg +100006121,1-dihomo-linolenylglycerol (20:3),6400,305.24858,Lipid,Monoacylglycerol,2752,,OCC(O)COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O,,,,,48341,,LC/MS Neg +100006125,vanillic alcohol sulfate,1808,233.01253,Amino Acid,Tyrosine Metabolism,219,,OCC1=CC(OC)=C(OS(O)(=O)=O)C=C1,,,,,48733,754920-02-0,LC/MS Neg +100006126,4-vinylguaiacol sulfate,3354,229.01761,Xenobiotics,Food Component/Plant,4920,,COC1=C(OS(O)(=O)=O)C=CC(C=C)=C1,,,,,48442,,LC/MS Neg +100006129,vanillactate,1625,211.06119,Amino Acid,Tyrosine Metabolism,192,SVYIZYRTOYHQRE-UHFFFAOYAV,OC1=C(OC)C=C(CC(C(O)=O)O)C=C1,141152,,HMDB00913,160637,54910,2475-56-1,LC/MS Neg +100006171,eugenol sulfate,3782,243.03326,Xenobiotics,Food Component/Plant,4926,XWAZTQUZONPJEW-UHFFFAOYAI,COC1=CC(CC=C)=CC=C1OS(=O)(O)=O,157181,,,180632,48715,95480-60-7,LC/MS Neg +100006173,pregnanolone/allopregnanolone sulfate,5160,397.20541,Lipid,Progestin Steroids,3170,,C[C@]12C(C3CC[C@@]4(C[C@@H](CC[C@@]4(C3CC2)C)OS(=O)(O)=O)[H])CCC1C(C)=O,,,,,48394,,LC/MS Neg +100006181,chlorthalidone,3600,337.00553,Xenobiotics,Drug - Cardiovascular,5392,JIVPVXMEBJLZRO-UHFFFAOYAN,OC(N1)(C2=CC(S(N)(=O)=O)=C(Cl)C=C2)C(C=CC=C3)=C3C1=O,2631,D00272,,2732,54784,77-36-1,LC/MS Neg +100006184,2-methoxyresorcinol sulfate,1863,218.99688,Xenobiotics,Chemical,5842,,OC1=CC=CC(OS(=O)(O)=O)=C1OC,,,,,48445,1446269-78-8,LC/MS Neg +100006190,2-acetamidophenol sulfate,2251,230.01286,Xenobiotics,Food Component/Plant,5047,JCVGTUVGDOWZJE-UHFFFAOYAS,CC(NC(C=CC=C1)=C1OS(=O)(O)=O)=O,158023,,,181671,48580,40712-60-5,LC/MS Neg +100006191,p-cresol glucuronide*,2420,283.08232,Amino Acid,Tyrosine Metabolism,216,JPAUCQAJHLSMQW-XPORZQOIBX,O[C@H]([C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1C(O)=O)OC2=CC=C(C)C=C2,135751,,HMDB11686,154035,48841,17680-99-8,LC/MS Neg +100006203,acesulfame,1581,161.98665,Xenobiotics,Food Component/Plant,4850,,CC1=CC(NS(O1)(=O)=O)=O,33607,,HMDB33585,36573,48569,55589-62-3,LC/MS Neg +100006229,N-acetyl sulfapyridine,2815,290.06048,Xenobiotics,Drug - Antibiotic,5228,CYLYVXPHAQLXFG-UHFFFAOYAX,CC(NC(C=C1)=CC=C1S(NC2=NC=CC=C2)(=O)=O)=O,52841,,,58638,48680,19077-98-6,LC/MS Neg +100006232,valsartan,1092,436.23432,Xenobiotics,Drug - Cardiovascular,5395,ACWBQPMHZXGDFX-UHFFFAOYAP,O=C(O)C(C(C)C)N(C(CCCC)=O)CC1=CC=C(C2=CC=CC=C2C3=NN=NN3)C=C1,5448,,,5650,48566,137862-53-4,LC/MS Pos Late +100006239,olmesartan,3747,445.19936,Xenobiotics,Drug - Cardiovascular,5396,VTRAEEWXHOVJFV-UHFFFAOYAY,OC(C)(C)C1=C(C(O)=O)N(CC(C=C2)=CC=C2C(C=CC=C3)=C3C4=NN=NN4)C(CCC)=N1,139674,D05246,HMDB14420,158781,53256,144689-24-7,LC/MS Neg +100006255,ethyl maltol sulfate,2010,218.99688,Xenobiotics,Food Component/Plant,4466,,O=C1C=COC(CC)=C1OS(=O)(O)=O,,,,,62314,,LC/MS Neg +100006256,syringol sulfate,2395,233.01253,Xenobiotics,Food Component/Plant,4941,,COC1=CC=CC(OC)=C1OS(=O)(O)=O,,,,,48454,52904-67-3,LC/MS Neg +100006260,6-hydroxyindole sulfate,2498,212.0023,Xenobiotics,Chemical,5854,,O=S(OC1=CC=C2C=CNC2=C1)(O)=O,,,,122198196,48698,,LC/MS Neg +100006262,4-methoxyphenol sulfate,2412,203.00196,Amino Acid,Tyrosine Metabolism,184,,COC1=CC=C(OS(=O)(O)=O)C=C1,,,,,48457,3233-60-1,LC/MS Neg +100006264,propyl 4-hydroxybenzoate sulfate,3971,259.02818,Xenobiotics,Benzoate Metabolism,4389,,CCCOC(C1=CC=C(OS(=O)(O)=O)C=C1)=O,48063224,,,,48460,162338-10-5,LC/MS Neg +100006282,umbelliferone sulfate,2440,240.98123,Xenobiotics,Food Component/Plant,4923,LJOOSFYJELZGMR-UHFFFAOYAS,O=C1C=CC2=CC=C(OS(=O)(O)=O)C=C2O1,114800,,,129659,48674,69526-88-1,LC/MS Neg +100006290,"sphingomyelin (d18:1/20:0, d16:1/22:0)*",2800,759.6375,Lipid,Sphingomyelins,3004,AADLTHQNYQJHQV-SVLGDMRNBJ,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,23113477,,HMDB12102,,48490,,LC/MS Pos Late +100006292,"sphingomyelin (d18:1/20:1, d18:2/20:0)*",2450,757.6218,Lipid,Sphingomyelins,3005,,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCC/C=C/CCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,,,,,48491,222403-67-0,LC/MS Pos Late +100006293,"sphingomyelin (d18:1/20:2, d18:2/20:1, d16:1/22:2)*",2200,755.60615,Lipid,Sphingomyelins,3006,,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCC/C=C/C/C=C/CCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,,,,,57481,,LC/MS Pos Late +100006294,behenoyl sphingomyelin (d18:1/22:0)*,3250,787.66876,Lipid,Sphingomyelins,2989,,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,24846873,,HMDB12103,,48492,,LC/MS Pos Late +100006295,"sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)*",2775,785.65311,Lipid,Sphingomyelins,3009,VBFKEZGCUWHGSK-ADSSWVSQBB,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,29368329,,HMDB12104,,48493,,LC/MS Pos Late +100006296,"sphingomyelin (d18:1/22:2, d18:2/22:1, d16:1/24:2)*",2350,783.63746,Lipid,Sphingomyelins,3010,,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCC/C=C/C/C=C/CCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,,,,,57477,,LC/MS Pos Late +100006298,lignoceroyl sphingomyelin (d18:1/24:0),3437,815.70006,Lipid,Sphingomyelins,2991,QEDPUVGSSDPBMD-XTAIVQBEBF,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,24846875,,,,57330,60037-60-7,LC/MS Pos Late +100006314,"sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)*",2082,689.5592,Lipid,Sphingomyelins,2998,LQINJRUGTUOHGS-YPDYIYJKBT,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,28532779,,,,52433,121999-58-4,LC/MS Pos Late +100006360,dopamine 4-sulfate,1511,232.02848,Amino Acid,Tyrosine Metabolism,214,DEKNNWJXAQTLFA-UHFFFAOYAD,O=S(OC1=CC=C(CCN)C=C1O)(O)=O,110461,C13691,HMDB04148,123932,48406,,LC/MS Neg +100006361,dopamine 3-O-sulfate,1556.2,232.02845,Amino Acid,Tyrosine Metabolism,215,NZKRYJGNYPYXJZ-UHFFFAOYAU,NCCC1=CC(OS(=O)(O)=O)=C(O)C=C1,108936,C13690,HMDB06275,122136,48407,,LC/MS Neg +100006363,daidzein sulfate (2),3330,333.00756,Xenobiotics,Food Component/Plant,4924,,OC1=CC2=C(C(C(C3=CC=C(OS(=O)(O)=O)C=C3)=CO2)=O)C=C1,,,,,48728,,LC/MS Neg +100006367,3-hydroxyhexanoate,1725,131.07136,Lipid,"Fatty Acid, Monohydroxy",1896,HPMGFDVTYHWBAG-UHFFFAOYAJ,CCCC(O)CC(O)=O,133518,,,151492,53230,10191-24-9,LC/MS Neg +100006369,N-carbamoylalanine,950,133.06077,Amino Acid,Alanine and Aspartate Metabolism,34,LUSWEUMSEVLFEQ-UHFFFAOYAR,O=C(C(C)NC(N)=O)O,377278,,,426409,52340,77340-50-2,LC/MS Pos Early +100006370,3beta-hydroxy-5-cholestenoate,5398,415.32177,Lipid,Sterol,3092,,C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC=C4[C@]3(C)CC[C@H](O)C4)CCCC(C(O)=O)C,,C17333,,165511,54805,6561-58-6,LC/MS Neg +100006374,"1,2,3-benzenetriol sulfate (2)",1709,204.98123,Xenobiotics,Chemical,5840,,OC1=C(O)C(OS(=O)(O)=O)=CC=C1,,,,,48762,,LC/MS Neg +100006375,3-methoxycatechol sulfate (1),2163,218.99688,Xenobiotics,Benzoate Metabolism,4384,,OC1=C(C=CC=C1OS(=O)(O)=O)OC,,,,,48763,,LC/MS Neg +100006376,3-methoxycatechol sulfate (2),2200,218.99688,Xenobiotics,Benzoate Metabolism,4385,,OC1=C(OC)C=CC=C1OS(=O)(O)=O,,,,,48752,,LC/MS Neg +100006379,C-glycosyltryptophan,1777,365.13542,Amino Acid,Tryptophan Metabolism,248,CPXSBHKDEPPWIX-RAYCSJGIBM,N[C@H](C(O)=O)CC1=C([C@H]([C@H]([C@@H](O)[C@@H]2O)O)O[C@@H]2CO)NC3=CC=CC=C13,9157171,,,10981970,48782,180509-18-6,LC/MS Neg +100006381,tramadol,3288,264.19581,Xenobiotics,"Drug - Analgesics, Anesthetics",5183,TVYLLZQTGLZFBW-ZBFHGGJFBS,CN(C[C@H]1CCCC[C@]1(O)C2=CC(OC)=CC=C2)C,31105,C07153,HMDB14339,33741,53241,27203-92-5,LC/MS Pos Early +100006383,O-desmethyltramadol glucuronide,2741,426.21225,Xenobiotics,"Drug - Analgesics, Anesthetics",5185,DSBGQRZOJXSECT-VFUSOVNCBT,CN(CC1CCCCC1(O)c2cc(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O3)ccc2)C,28467711,,,,52357,383891-39-2,LC/MS Pos Early +100006430,arabitol/xylitol,1932.4,151.0612,Carbohydrate,Pentose Metabolism,1218,,OC[C@@H](C([C@H](CO)O)O)O,,,,,48885,,LC/MS Polar +100006435,N-acetylglucosamine/N-acetylgalactosamine,1897,220.08264,Carbohydrate,Aminosugar Metabolism,1368,,O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(C)=O,,,,,46539,,LC/MS Polar +100006438,citraconate/glutaconate,2600,129.0194,Energy,TCA Cycle,1395,,C/C(C(O)=O)=C/C(O)=O,,,,,47076,,LC/MS Polar +100006614,adipoylcarnitine (C6-DC),2570,290.15982,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)",1825,BSVHAXJKBCWVDA-UHFFFAOYAF,[O-]C(CC(OC(CCCCC(O)=O)=O)C[N+](C)(C)C)=O,28540385,,HMDB61677,71296139,52988,,LC/MS Pos Early +100006620,nonanoylcarnitine (C9),1010,302.23259,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)",1781,MPSPNFAQQQMFLK-UHFFFAOYAZ,[O-]C(CC(OC(CCCCCCCC)=O)C[N+](C)(C)C)=O,28533402,,HMDB13288,,61775,,LC/MS Pos Late +100006635,2-hydroxyphenylacetate sulfate,830,230.99688,Amino Acid,Phenylalanine Metabolism,151,,OS(OC1=C(C=CC=C1)CC(O)=O)(=O)=O,,,,,52922,,LC/MS Neg +100006641,glycochenodeoxycholate 3-sulfate,4820,263.62819,Lipid,Primary Bile Acid Metabolism,3343,,OS(OC1C[C@]2([H])C(CC1)(C)[C@@H]3[C@@]([C@@](CC4)([H])[C@@](CC3)(C)[C@H]4[C@H](C)CCC(NCC(O)=O)=O)([H])[C@H](O)C2)(=O)=O,,,,,52974,,LC/MS Neg +100006642,glycodeoxycholate 3-sulfate,4875,263.62819,Lipid,Secondary Bile Acid Metabolism,3407,,OS(OC1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])C[C@H](O)[C@@]4(C)[C@]3(CC[C@@H]4[C@H](C)CCC(NCC(O)=O)=O)[H])([H])C1)(=O)=O,,,,,52975,,LC/MS Neg +100006644,taurodeoxycholic acid 3-sulfate,4850,288.61951,Lipid,Secondary Bile Acid Metabolism,3357,,C[C@@]12[C@@](CCC3C2C[C@H](O)[C@@]4(C)C3CC[C@@H]4[C@@H](CCC(NCCS(O)(=O)=O)=O)C)([H])C[C@H](OS(O)(=O)=O)CC1,,,,,62889,,LC/MS Neg +100006651,"trans-3,4-methyleneheptanoate",3807,141.0921,Xenobiotics,Food Component/Plant,4952,,OC(CC1C(CCC)C1)=O,,,,,53026,,LC/MS Neg +100006679,phenol glucuronide,1800,269.06667,Amino Acid,Tyrosine Metabolism,182,WVHAUDNUGBNUDZ-GOVZDWNOBK,O[C@H]1[C@H](OC2=CC=CC=C2)O[C@H](C(O)=O)[C@@H](O)[C@@H]1O,78692,,HMDB60014,87235,52747,17685-05-1,LC/MS Neg +100006726,linoleoyl ethanolamide,6150,322.27515,Lipid,Endocannabinoid,2088,KQXDGUVSAAQARU-HZJYTTRNBB,CCCCC/C=C\C/C=C\CCCCCCCC(NCCO)=O,4446566,,HMDB12252,5283446,52608,68171-52-8,LC/MS Neg +100008903,"1,2-dilinoleoyl-GPC (18:2/18:2)",2100,782.56944,Lipid,Phosphatidylcholine (PC),2259,FVXDQWZBHIXIEJ-LNDKUQBDBA,CCCCC/C=C\C/C=C\CCCCCCCC(OC[C@@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O)=O,4450312,,HMDB08138,5288075,52603,998-06-1,LC/MS Pos Late +100008904,1-stearoyl-2-oleoyl-GPC (18:0/18:1),2644,788.61639,Lipid,Phosphatidylcholine (PC),2222,ATHVAWFAEPLPPQ-VRDBWYNSBX,O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CCCCCCC/C=C\CCCCCCCC)=O,24766704,,HMDB08038,,52438,56421-10-4,LC/MS Pos Late +100008914,1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6),2200,782.56944,Lipid,Phosphatidylcholine (PC),2199,IIZPXYDJLKNOIY-JXPKJXOSBS,CCCCCCCCCCCCCCCC(OC[C@@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O)=O,8923140,,HMDB07982,10747814,52462,35418-58-7,LC/MS Pos Late +100008915,1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6),2055,806.56944,Lipid,Phosphatidylcholine (PC),2205,IESVDEZGAHUQJU-ZLBXKVHBBA,CCCCCCCCCCCCCCCC(OC[C@](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)([H])COP([O-])(OCC[N+](C)(C)C)=O)=O,4946007,,HMDB07991,6441886,52610,59403-54-2,LC/MS Pos Late +100008916,1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6),2300,834.60128,Lipid,Phosphatidylcholine (PC),2239,,O=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O[C@H](COC(CCCCCCCCCCCCCCCCC)=O)CO[P](OCC[N+](C)(C)C)([O-])=O,,,,,52611,59403-52-0,LC/MS Pos Late +100008919,1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1),3100,730.57452,Lipid,Plasmalogen,2700,XVYPOHCSLJZFED-QZEVRULJBC,[H][C@@](COP([O-])(OCC[NH3+])=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC,24769260,,HMDB11375,,52614,144371-68-6,LC/MS Pos Late +100008920,"sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)",2350,717.5905,Lipid,Sphingomyelins,3001,,O=C(N[C@@]([C@]([H])(O)/C=C/CCCCCCCCCCCCC)([H])COP([O-])(OCC[N+](C)(C)C)=O)CCCCCCCCCCCCCCCC,,,,,52615,121999-64-2,LC/MS Pos Late +100008921,1-palmitoyl-2-stearoyl-GPC (16:0/18:0),2750,762.60074,Lipid,Phosphatidylcholine (PC),2183,PZNPLUBHRSSFHT-RRHRGVEJBV,O=C(CCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CCCCCCCCCCCCCCCCC)=O,24766643,,HMDB07970,,52616,59403-51-9,LC/MS Pos Late +100008928,2-hydroxybutyrate/2-hydroxyisobutyrate,1258,103.04006,Amino Acid,Glutathione Metabolism,537,,CCC(O)C(O)=O,,,,,52281,,LC/MS Polar +100008929,2-methylcitrate/homocitrate,575,205.03538,Energy,TCA Cycle,1396,,CC(C(O)=O)C(C(O)=O)(O)CC(O)=O,,,,,52282,,LC/MS Neg +100008930,oleate/vaccenate (18:1),5655,281.2486,Lipid,Long Chain Monounsaturated Fatty Acid,1465,,OC(CCCCCCC/C=C\CCCCCCCC)=O,,,,,52285,,LC/MS Neg +100008931,indoxyl glucuronide,1940,308.07757,Amino Acid,Tryptophan Metabolism,295,KUYNOZVWCFXSNE-BYNIDDHOBX,O[C@H]([C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1C(O)=O)OC2=CNC3=C2C=CC=C3,2015556,,HMDB59804,2733785,52749,35804-66-1,LC/MS Neg +100008941,aripiprazole,1000,448.15531,Xenobiotics,Drug - Psychoactive,5567,CEUORZQYGODEFX-UHFFFAOYAE,ClC1=CC=CC(N2CCN(CCCCOC3=CC=C(CCC(N4)=O)C4=C3)CC2)=C1Cl,54790,"D01164,C12564",HMDB05042,60795,52960,129722-12-9,LC/MS Pos Late +100008943,pregabalin,2378,158.11865,Xenobiotics,Drug - Neurological,5524,AYXYPKUFHZROOJ-UHFFFAOYAW,CC(C)CC(CN)CC(O)=O,3902475,,,4715169,52913,148553-50-8,LC/MS Neg +100008952,1-palmitoleoylglycerol (16:1)*,6094,253.21727,Lipid,Monoacylglycerol,2743,,CCCCCC/C=C/CCCCCCCC(OCC(O)CO)=O,,,,,52431,,LC/MS Neg +100008954,palmitoyl dihydrosphingomyelin (d18:0/16:0)*,2290,705.5905,Lipid,Dihydrosphingomyelins,2982,QHZIGNLCLJPLCU-QPPIDDCLBH,[H][C@](NC(CCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])CCCCCCCCCCCCCCC,8115586,,,9939965,52434,,LC/MS Pos Late +100008955,tricosanoyl sphingomyelin (d18:1/23:0)*,3350,801.68441,Lipid,Sphingomyelins,2990,,[H][C@](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])/C=C/CCCCCCCCCCCCC,,,HMDB12105,,52436,,LC/MS Pos Late +100008956,"sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)*",3000,799.66868,Lipid,Sphingomyelins,3011,,[H][C@](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])/C=C/CCCCCCCC/C=C\CCC,,,,,52435,,LC/MS Pos Late +100008957,"sphingomyelin (d18:2/24:1, d18:1/24:2)*",2750,811.66868,Lipid,Sphingomyelins,3013,,[H][C@](NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])/C=C/CCCCCCCC/C=C\CCC,,,,,52437,,LC/MS Pos Late +100008961,diclofenac,1222,296.02396,Xenobiotics,"Drug - Analgesics, Anesthetics",5165,,OC(CC1=CC=CC=C1NC2=C(Cl)C=CC=C2Cl)=O,,C01690,HMDB14724,,52931,15307-86-5,LC/MS Pos Late +100008962,amoxicillin,2365,364.09726,Xenobiotics,Drug - Antibiotic,5202,LSQZJLSUYDQPKJ-UHFFFAOYAC,O=C1C(NC(C(N)C2=CC=C(O)C=C2)=O)C3N1C(C(O)=O)C(C)(C)S3,2086,C06827,HMDB15193,2171,52948,26787-78-0,LC/MS Neg +100008964,sitagliptin,4485,468.11119,Xenobiotics,Drug - Metabolic,5450,MFFMDFFZMYYVKS-UHFFFAOYAG,FC1=CC(CC(N)CC(N2CC3=NN=C(C(F)(F)F)N3CC2)=O)=C(F)C=C1F,9481667,,,11306691,52954,486460-32-6,LC/MS Neg +100008973,solifenacin,1042,363.20671,Xenobiotics,Drug - Other,5621,FBOUYBDGKBSUES-UHFFFAOYAW,O=C(O[C@H]1C[N@]2CC[C@@H]1CC2)N3CCC4=CC=CC=C4C3C5=CC=CC=C5,8060993,,,9885319,53001,180468-39-7,LC/MS Pos Late +100008976,1-stearoyl-2-linoleoyl-GPE (18:0/18:2)*,2575,744.55378,Lipid,Phosphatidylethanolamine (PE),2327,YDTWOEYVDRKKCR-KNERPIHHBL,O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O,7825699,,HMDB08994,9546749,52446,,LC/MS Pos Late +100008977,1-stearoyl-2-arachidonoyl-GPE (18:0/20:4),2475,768.55378,Lipid,Phosphatidylethanolamine (PE),2336,ANRKEHNWXKCXDB-BHFWLYLHBY,O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O,4451158,,HMDB09003,5289133,52447,,LC/MS Pos Late +100008980,1-stearoyl-2-linoleoyl-GPC (18:0/18:2)*,2450,786.60074,Lipid,Phosphatidylcholine (PC),2225,,CCCCCCCCCCCCCCCCCC(OCC(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O)=O,,,,,52452,,LC/MS Pos Late +100008984,1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*,2200,732.55378,Lipid,Phosphatidylcholine (PC),2182,,CCCCCCCCCCCCCCCC(OCC(OC(CCCCCCC/C=C/CCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O)=O,,,,,52470,,LC/MS Pos Late +100008985,1-palmitoyl-2-dihomo-linolenoyl-GPC (16:0/20:3n3 or 6)*,2285,784.58509,Lipid,Phosphatidylcholine (PC),2195,,CCCCCCCCCCCCCCCC(OC[C@@H](OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O)=O,,,,,52454,,LC/MS Pos Late +100008990,1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)*,2250,740.52248,Lipid,Phosphatidylethanolamine (PE),2314,DRIVXEVMDWCWLI-CAQMIEAIBF,O=C(CCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O,7825750,,HMDB05323,9546800,52464,,LC/MS Pos Late +100008991,1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)*,2160,764.52248,Lipid,Phosphatidylethanolamine (PE),2316,MPWUZHVZZKSTPV-MADBQMNMBW,O=C(CCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O,7825749,,HMDB05324,9546799,52465,,LC/MS Pos Late +100008992,1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)*,2375,792.55378,Lipid,Phosphatidylethanolamine (PE),2340,XYYHNDVKALDFHQ-OXHZBIAZBI,O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O,7825748,,HMDB05334,9546798,52466,,LC/MS Pos Late +100008993,1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)*,892,857.51855,Lipid,Phosphatidylinositol (PI),2436,KIQYUSYSJTUGFZ-GWAZTMTOBN,O=C(CCCCCCCCCCCCCCC)OC[C@@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COP(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)(O)=O,24767674,,HMDB09789,,52467,,LC/MS Polar +100008994,1-stearoyl-2-linoleoyl-GPI (18:0/18:2),3185,880.59096,Lipid,Phosphatidylinositol (PI),2440,KZVRAFHIKMDULK-PDPKURFXBD,O=C(CCCCCCCCCCCCCCCCC)OC[C@@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COP(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)(O)=O,24767694,,HMDB09809,,52468,,LC/MS Pos Late +100008998,gamma-tocopherol/beta-tocopherol,2384,416.36427,Cofactors and Vitamins,Tocopherol Metabolism,4237,,CC1=C(C(CC2)=CC(O)=C1C)O[C@@]2(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C,,,,,52473,,LC/MS Pos Late +100008999,1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4)*,2550,752.55887,Lipid,Plasmalogen,2709,URPXXNCTXCOATD-FXMFQVEGBH,[H][C@](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(OCCN)(O)=O)CO/C=C\CCCCCCCCCCCCCCCC,7826008,,HMDB05779,9547058,52475,,LC/MS Pos Late +100009002,1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)*,2300,724.52757,Lipid,Plasmalogen,2696,UUYSKERSKRMYME-MAIXUNBTBG,[H][C@](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(OCCN)(O)=O)CO/C=C\CCCCCCCCCCCCCC,24769238,,HMDB11352,,52673,,LC/MS Pos Late +100009005,1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)*,2750,702.54322,Lipid,Plasmalogen,2692,ZVVYJAAMWXATNY-PRWZWGSOBE,[H][C@](OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(OCCN)(O)=O)CO/C=C\CCCCCCCCCCCCCC,24769228,,HMDB11342,,52477,,LC/MS Pos Late +100009007,1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)*,2550,744.59017,Lipid,Plasmalogen,2698,,[H][C@](OC(CCCCCCC/C=C\CCCCCCCC)=O)(CO[P-](OCC[N+](C)(C)C)([O])=O)CO/C=C\CCCCCCCCCCCCCC,,,,,52478,,LC/MS Pos Late +100009009,1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)*,2300,742.57452,Lipid,Plasmalogen,2705,QLEHHUPUHJPURI-PWYDUFMYBJ,[H][C@](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)CO/C=C\CCCCCCCCCCCCCC,24767486,,HMDB11211,,52682,,LC/MS Pos Late +100009014,1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20:4)*,2200,766.57452,Lipid,Plasmalogen,2704,IOYKZPNDXIIXLN-LOQSCQKMBD,[H][C@](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)CO/C=C\CCCCCCCCCCCCCC,24767495,,HMDB11220,,52689,,LC/MS Pos Late +100009025,"sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)*",3000,773.65311,Lipid,Sphingomyelins,3007,,[H][C@](NC(CCCCCCCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])/C=C/CCCCCCCCCCCCC,,,,,52495,,LC/MS Pos Late +100009026,behenoyl dihydrosphingomyelin (d18:0/22:0)*,3300,789.68441,Lipid,Dihydrosphingomyelins,2983,FONAXCRWZQFJHY-JCGOJSMZBF,[H][C@](NC(CCCCCCCCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])CCCCCCCCCCCCCCC,24846880,,HMDB12091,,57331,,LC/MS Pos Late +100009027,"sphingomyelin (d18:0/18:0, d19:0/17:0)*",2500,733.6218,Lipid,Dihydrosphingomyelins,2984,,[H][C@](NC(CCCCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])CCCCCCCCCCCCCCC,24846878,,HMDB12087,,57473,,LC/MS Pos Late +100009028,N-palmitoyl-sphinganine (d18:0/16:0),3090,540.53503,Lipid,Dihydroceramides,2897,GCGTXOVNNFGTPQ-JHOUSYSJBP,[H][C@](NC(CCCCCCCCCCCCCCC)=O)(CO)[C@@](O)([H])CCCCCCCCCCCCCCC,4446685,,HMDB11760,5283572,52604,5966-29-0,LC/MS Pos Late +100009030,lactosyl-N-palmitoyl-sphingosine (d18:1/16:0),2527,862.62502,Lipid,Lactosylceramides (LCER),2970,,O=C(CCCCCCCCCCCCCCC)N[C@@]([C@]([H])(O)/C=C/CCCCCCCCCCCCC)([H])CO[C@H](O1)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H](O2)[C@H](O)[C@@H](O)[C@H]([C@H]2CO)O,,,,,53010,4201-62-1,LC/MS Pos Late +100009034,cetirizine,1052,389.16265,Xenobiotics,Drug - Respiratory,5590,ZKLPARSLTMPFCP-UHFFFAOYAC,ClC1=CC=C(C=C1)C(C2=CC=CC=C2)N3CCN(CCOCC(O)=O)CC3,2577,C07778,HMDB05032,2678,54745,83881-51-0,LC/MS Pos Late +100009038,myristoyl dihydrosphingomyelin (d18:0/14:0)*,2060,677.5592,Lipid,Dihydrosphingomyelins,2981,,[H][C@](NC(CCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])CCCCCCCCCCCCCCC,24846886,,HMDB12085,,57365,,LC/MS Pos Late +100009045,phenylacetylglutamate,1570,264.08774,Peptide,Acetylated Peptides,1128,PTSRBZOZSRJCKX-JTQLQIEIBG,O=C(N[C@H](C(O)=O)CCC(O)=O)CC1=CC=CC=C1,9754592,,HMDB59772,11579826,52925,,LC/MS Neg +100009052,palmitoyl-linoleoyl-glycerol (16:0/18:2) [1]*,3080,610.54051,Lipid,Diacylglycerol,2797,SVXWJFFKLMLOHO-YAIZGCQRBM,OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCC)=O,7822645,,HMDB07103,9543695,52633,,LC/MS Pos Late +100009055,palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]*,3197,610.54051,Lipid,Diacylglycerol,2798,,CCCCCCCCCCCCCCCC(OCC(O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O,,,,,52634,,LC/MS Pos Late +100009066,1-palmitoyl-2-oleoyl-GPI (16:0/18:1)*,893,835.5342,Lipid,Phosphatidylinositol (PI),2431,,O=C(CCCCCCCCCCCCCCC)OC[C@@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COP(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)(O)=O,24767668,,HMDB09783,,52669,,LC/MS Polar +100009069,1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)*,2400,700.52757,Lipid,Plasmalogen,2693,,[H][C@](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(OCCN)(O)=O)CO/C=C\CCCCCCCCCCCCCC,24769229,,HMDB11343,,52677,,LC/MS Pos Late +100009078,1-oleoyl-2-linoleoyl-GPE (18:1/18:2)*,2270,742.53813,Lipid,Phosphatidylethanolamine (PE),2342,,O=C(CCCCCCC/C=C\CCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O,7825703,,HMDB05349,9546753,52687,,LC/MS Pos Late +100009082,1-linoleoyl-GPA (18:2)*,5483,433.23606,Lipid,Lysophospholipid,2483,,O=C(CCCCCCC/C=C\C/C=C\CCCCC)OC[C@]([H])(COP(O)(O)=O)O,24766514,,HMDB07856,,52690,,LC/MS Neg +100009130,1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)*,2100,832.58509,Lipid,Phosphatidylcholine (PC),2258,,O=C(CCCCCCC/C=C\CCCCCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O,24766785,,HMDB08123,,52697,,LC/MS Pos Late +100009131,1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)*,2000,806.56944,Lipid,Phosphatidylcholine (PC),2264,,O=C(CCCCCCC/C=C\C/C=C\CCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O,24766809,,HMDB08147,,52710,,LC/MS Pos Late +100009139,1-myristoyl-2-arachidonoyl-GPC (14:0/20:4)*,1950,754.53813,Lipid,Phosphatidylcholine (PC),2169,,O=C(CCCCCCCCCCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O,24766559,,HMDB07883,,53195,,LC/MS Pos Late +100009160,1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16:1)*,2218,716.55887,Lipid,Plasmalogen,2695,,[H][C@](OC(CCCCCCC/C=C\CCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)CO/C=C\CCCCCCCCCCCCCC,24767482,,HMDB11207,,52713,,LC/MS Pos Late +100009162,1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)*,2550,718.57452,Lipid,Plasmalogen,2694,,[H][C@](OC(CCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)CO/C=C\CCCCCCCCCCCCCC,9322076,,HMDB11206,11146967,52716,,LC/MS Pos Late +100009181,1-stearoyl-2-oleoyl-GPI (18:0/18:1)*,3711,882.60661,Lipid,Phosphatidylinositol (PI),2439,,O=C(CCCCCCCCCCCCCCCCC)OC[C@@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COP(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)(O)=O,,,,,52726,,LC/MS Pos Late +100009217,"1,2-dilinoleoyl-GPE (18:2/18:2)*",2150,740.52248,Lipid,Phosphatidylethanolamine (PE),2350,,O=C(CCCCCCC/C=C\C/C=C\CCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O,7825762,,HMDB09093,9546812,53174,,LC/MS Pos Late +100009219,1-oleoyl-2-arachidonoyl-GPE (18:1/20:4)*,2200,766.53813,Lipid,Phosphatidylethanolamine (PE),2345,,O=C(CCCCCCC/C=C\CCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O,24768534,,HMDB09069,,55041,,LC/MS Pos Late +100009225,1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)*,2750,728.55887,Lipid,Plasmalogen,2701,,[H][C@](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(OCCN)(O)=O)CO/C=C\CCCCCCCCCCCCCCCC,24769261,,HMDB11376,,52748,,LC/MS Pos Late +100009227,1-linoleoyl-GPG (18:2)*,5516,507.27284,Lipid,Lysophospholipid,2607,,[H][C@@](CO)(O)COP(OC[C@]([H])(O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(O)=O,,,,,54885,,LC/MS Neg +100009232,thioproline,1250,134.02703,Xenobiotics,Chemical,5858,DZLNHFMRPBPULJ-VKHMYHEABX,O=C(O)[C@]1(NCSC1)[H],84120,,,93176,53231,34592-47-4,LC/MS Pos Early +100009233,palmitoylcholine,1482,342.33666,Lipid,Fatty Acid Metabolism (Acyl Choline),1860,,C[N+](C)(C)CCOC(CCCCCCCCCCCCCC[CH2-])=O,133731,,,151731,52944,,LC/MS Pos Late +100009246,2-methylserine,1652,120.06552,Amino Acid,"Glycine, Serine and Threonine Metabolism",15,CDUUKBXTEOFITR-UHFFFAOYAW,OCC(N)(C)C(O)=O,85112,C02115,,94309,53229,,LC/MS Pos Early +100009252,prednisolone,4701,359.18639,Xenobiotics,"Drug - Antiinflammatory, Immunosuppressant",5312,OIGNJSKKLXVSLS-VWUMJDOOBF,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(C=C[C@]34C)=O)[C@@H]1CC[C@]2(O)C(CO)=O,5552,"C07369,D00472",HMDB14998,5755,54742,,LC/MS Neg +100009253,mycophenolic acid,4185,319.11871,Xenobiotics,"Drug - Antiinflammatory, Immunosuppressant",5306,HPNSFSBZBAHARI-RUDMXATFBM,Cc1c(OC)c(C/C=C(CCC(O)=O)\C)c(O)c2c1COC2=O,393865,"C20380,D05096",HMDB15159,446541,54800,24280-93-1,LC/MS Neg +100009254,mycophenolic acid glucuronide,2627,495.1508,Xenobiotics,"Drug - Antiinflammatory, Immunosuppressant",5307,BYFGTSAYQQIUCN-HGIHDBQLBV,O[C@H]([C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1C(O)=O)OC(C(C2=O)=C(CO2)C(C)=C3OC)=C3C/C=C(C)/CCC(O)=O,4946725,,,6442661,54792,,LC/MS Neg +100009259,glycocholate glucuronide (1),4533,640.33385,Lipid,Primary Bile Acid Metabolism,3344,,O[C@H]1CC2[C@]3(CC[C@H](CC3C[C@H](C2C4CCC([C@@]14C)[C@@H](CCC(NCC(O)=O)=O)C)O)OC5C(C(C(C(O5)C(O)=O)O)O)O)C,,,,,52977,,LC/MS Neg +100009264,glycochenodeoxycholate glucuronide (1),4806,311.66583,Lipid,Primary Bile Acid Metabolism,3341,,O[C@H]1[C@@]2([C@@]([H])([C@]3(CC[C@H](C[C@]3(C1)[H])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(O)=O)O)O)O)C)CC[C@]5([C@]2(CC[C@@H]5[C@@H](CCC(NCC(O)=O)=O)C)[H])C)[H],,,,,52983,,LC/MS Neg +100009266,glycodeoxycholate glucuronide (1),2521,624.33893,Lipid,Secondary Bile Acid Metabolism,3412,,O=C(CC[C@H]([C@@H]1[C@]2([C@H](C[C@@]3([C@]4(CC[C@H](C[C@]4(CC[C@]3([C@@]2(CC1)[H])[H])[H])O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(O)=O)O)O)O)C)[H])O)C)C)NCC(O)=O,,,,,52982,,LC/MS Polar +100009271,(S)-3-hydroxybutyrylcarnitine,2340,248.14925,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)",1838,,CC(O)CC(OC(C[N+](C)(C)C)CC([O-])=O)=O,,,,,52984,,LC/MS Pos Early +100009272,glycosyl-N-palmitoyl-sphingosine (d18:1/16:0),2623,700.5722,Lipid,Hexosylceramides (HCER),2940,,[H][C@](O)([C@@](NC(CCCCCCCCCCCCCCC)=O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[H])/C=C/CCCCCCCCCCCCC,,,,,53013,,LC/MS Pos Late +100009275,methylsuccinoylcarnitine,2589,276.14417,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",368,,[O-]C(CC(C[N+](C)(C)C)OC(CC(C(O)=O)C)=O)=O,,,,,53031,,LC/MS Pos Early +100009326,catechol glucuronide,1742,285.06159,Amino Acid,Tyrosine Metabolism,228,,O[C@H]([C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1C(O)=O)OC(C=CC=C2)=C2O,,,,75124209,53243,,LC/MS Neg +100009327,sulfamethoxazole,2405,254.05939,Xenobiotics,Drug - Antibiotic,5229,JLKIGFTWXXRPMT-UHFFFAOYAI,O=S(NC1=NOC(C)=C1)(C(C=C2)=CC=C2N)=O,5138,"D00285,C07315,D00447",HMDB15150,5329,53240,,LC/MS Pos Early +100009328,furaneol sulfate,1900,206.99688,Xenobiotics,Food Component/Plant,4960,,OS(OC1=C(C)OC(C)C1=O)(=O)=O,,,,,54795,,LC/MS Neg +100009329,ascorbic acid 2-sulfate,3042,254.98162,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,4204,SKKZOYBAANIUOV-ZAFYKAAXBH,O[C@@H](CO)[C@@](C1=O)([H])OC(O)=C1OS(O)(=O)=O,77998,,,86484,63590,,LC/MS Polar +100009331,oleoylcholine,1449,368.35231,Lipid,Fatty Acid Metabolism (Acyl Choline),1861,,O=C(CCCCCCC/[C-]=C/CCCCCCCC)OCC[N+](C)(C)C,,,,,53260,,LC/MS Pos Late +100009332,arachidonoylcholine,1390,390.33666,Lipid,Fatty Acid Metabolism (Acyl Choline),1869,,O=C(CCC/[C-]=C/C/C=C/C/C=C/C/C=C/CCCCC)OCC[N+](C)(C)C,,,,,53261,,LC/MS Pos Late +100009333,docosahexaenoylcholine,1378,414.33666,Lipid,Fatty Acid Metabolism (Acyl Choline),1868,,O=C(CC/C=[C-]/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)OCC[N+](C)(C)C,,,,,53263,,LC/MS Pos Late +100009334,palmitoloelycholine,1385,340.32101,Lipid,Fatty Acid Metabolism (Acyl Choline),1862,,O=C(CCCCCCC/[C-]=C/CCCCCC)OCC[N+](C)(C)C,,,,,53257,,LC/MS Pos Late +100009335,dihomo-linolenoyl-choline,1424,392.35231,Lipid,Fatty Acid Metabolism (Acyl Choline),1864,,O=C(CCCCCC/C=[C-]/C/C=C/C/C=C/CCCCC)OCC[N+](C)(C)C,,,,,53262,,LC/MS Pos Late +100009337,caffeic acid sulfate,1307,258.99179,Xenobiotics,Food Component/Plant,5002,SNVAIAITQIIEMQ-DUXPYHPUBQ,OS(OC1=CC=C(C=C1O)/C=C/C(O)=O)(=O)=O,30777608,,HMDB41708,,53254,,LC/MS Polar +100009343,1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)*,1939,780.55378,Lipid,Phosphatidylcholine (PC),2260,,O=C(CCCCCCC/C=C\C/C=C\CCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O,24766802,,HMDB08141,,53176,,LC/MS Pos Late +100009390,lamotrigine,3379,256.01513,Xenobiotics,Drug - Neurological,5508,PYZRQGJRPPTADH-UHFFFAOYAN,NC1=NN=C(C2=C(Cl)C(Cl)=CC=C2)C(N)=N1,3741,D00354,"HMDB14695,HMDB05043",3878,54762,,LC/MS Pos Early +100009394,hexadecadienoate (16:2n6),5398,251.20165,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1498,WPJGPAAPSBVXNU-HZJYTTRNBL,CCCCC/C=C\C/C=C\CCCCCC(O)=O,13628094,,HMDB00477,13932172,57652,28290-73-5,LC/MS Neg +100009406,palmitoleoylcarnitine (C16:1)*,1357,398.32649,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1806,JFAGPSOZZSTLRF-KHPPLWFEBO,O=C(OC(CC([O-])=O)C[N+](C)(C)C)CCCCCCC/C=C\CCCCCC,28639183,,,71464547,53223,,LC/MS Pos Late +100009407,pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC),2773,304.17547,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)",1832,,[O-]C(CC(C[N+](C)(C)C)OC(CCCCCC(O)=O)=O)=O,,,,,53224,,LC/MS Pos Early +100009413,4-acetamidobenzoate,1403,178.05096,Xenobiotics,Chemical,5857,QCXJEYYXVJIFCE-UHFFFAOYAT,CC(NC1=CC=C(C(O)=O)C=C1)=O,18177,D03836,,19266,57585,556-08-1,LC/MS Neg +100010850,4-hydroxyphenylacetylglutamine,1528,281.11274,Peptide,Acetylated Peptides,1131,,O=C(N[C@@H](CCC(N)=O)C(O)=O)CC(C=C1)=CC=C1O,,,,,55017,,LC/MS Pos Early +100010863,indolepropionylglycine,2926,245.09316,Amino Acid,Tryptophan Metabolism,284,,O=C(NCC(O)=O)CCC1=CNC2=C1C=CC=C2,5990843,,,7677842,54917,,LC/MS Neg +100010869,"2,3-dihydroxy-2-methylbutyrate",787,133.05063,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",385,AOWPAWLEXIYETE-UHFFFAOYAH,OC(C)(C(O)=O)C(C)O,266858,,HMDB29576,301941,57547,14868-24-7,LC/MS Neg +100010895,2'-O-methylcytidine,2411,258.10845,Nucleotide,"Pyrimidine Metabolism, Cytidine containing",4125,RFCQJGFZUQFYRF-ZOQUXTDFBZ,O=C1N(C=CC(N)=N1)[C@@H]([C@H](OC)[C@@H]2O)O[C@@H]2CO,133067,,,150971,57554,2140-72-9,LC/MS Pos Early +100010896,2'-O-methyluridine,1831,257.07791,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4087,SXUXMRMBWZCMEN-ZOQUXTDFBL,CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(NC2=O)=O)CO)O,92343,,,102212,57655,2140-76-3,LC/MS Neg +100010898,naringenin 7-glucuronide,3144,447.09328,Xenobiotics,Food Component/Plant,4779,,O=C1C2=C(O)C=C(OC3C(O)C(O)C(O)C(C(O)=O)O3)C=C2OC(C4=CC=C(O)C=C4)C1,,,,,54924,,LC/MS Neg +100010901,gamma-glutamyl-alpha-lysine,2784,276.1554,Peptide,Gamma-glutamyl Amino Acid,594,LNLLNTMHVMIMOG-YUMQZZPRBS,O=C(N[C@@H](CCCCN)C(O)=O)CC[C@H](N)C(O)=O,58747,,,65254,55015,,LC/MS Pos Early +100010922,linoleoyl-arachidonoyl-glycerol (18:2/20:4) [1]*,2590,658.54051,Lipid,Diacylglycerol,2832,,OC[C@](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H],,,,,54955,,LC/MS Pos Late +100010923,linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]*,2650,658.54051,Lipid,Diacylglycerol,2833,,OC[C@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)([H])OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O,,,,,54956,,LC/MS Pos Late +100010930,palmitoleoyl-linoleoyl-glycerol (16:1/18:2) [1]*,2664,608.52486,Lipid,Diacylglycerol,2802,,CCCCCC/C=C/CCCCCCCC(OCC(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)CO)=O,,,,,54967,,LC/MS Pos Late +100010936,oleoyl-arachidonoyl-glycerol (18:1/20:4) [1]*,2907,660.55616,Lipid,Diacylglycerol,2830,,CCCCCCCC/C=C/CCCCCCCC(OCC(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)CO)=O,,,,,54960,,LC/MS Pos Late +100010937,oleoyl-arachidonoyl-glycerol (18:1/20:4) [2]*,2990,660.55616,Lipid,Diacylglycerol,2831,,CCCCCCCC/C=C/CCCCCCCC(OCC(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)CO)=O,,,,,54961,,LC/MS Pos Late +100010940,"diacylglycerol (16:1/18:2 [2], 16:0/18:3 [1])*",2733,608.52486,Lipid,Diacylglycerol,2780,,CCCCCC/C=C/CCCCCCCC(OCC(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)CO)=O,,,,,54966,,LC/MS Pos Late +100010941,linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]*,2720,634.54051,Lipid,Diacylglycerol,2822,,CCCCC/C=C/C/C=C/CCCCCCCC(OCC(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)CO)=O,,,,,54968,,LC/MS Pos Late +100010942,linoleoyl-linoleoyl-glycerol (18:2/18:2) [2]*,2790,634.54051,Lipid,Diacylglycerol,2823,,CCCCC/C=C/C/C=C/CCCCCCCC(OCC(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)CO)=O,,,,,54969,,LC/MS Pos Late +100010955,perfluorooctanesulfonate (PFOS),662,498.93021,Xenobiotics,Chemical,5813,YFSUTJLHUFNCNZ-UHFFFAOYAS,O=S(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(O)=O,67068,C18142,HMDB59586,74483,57564,1763-23-1,LC/MS Polar +100015609,N-palmitoyl-sphingadienine (d18:2/16:0)*,2490,536.50372,Lipid,Ceramides,2915,,[H][C@](NC(CCCCCCCCCCCCCCC)=O)(CO)[C@@](O)([H])/C=C/CCCCCCCC/C=C\CCC,,,,,57416,,LC/MS Pos Late +100015625,glycosyl-N-behenoyl-sphingadienine (d18:2/22:0)*,3420,782.65045,Lipid,Hexosylceramides (HCER),2951,,[H][C@](NC(CCCCCCCCCCCCCCCCCCCCC)=O)(CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O1)[C@@](O)([H])/C=C/CCCCCCCC/C=C\CCC,,,,,57421,,LC/MS Pos Late +100015632,N-stearoyl-sphingadienine (d18:2/18:0)*,2846,564.53503,Lipid,Ceramides,2916,,CCCCCCCCCCCCCCCCCC(NC(C(O)/C=C/CCCCCCCC/C=C/CCC)CO)=O,,,,,57417,,LC/MS Pos Late +100015637,2-hydroxybehenate,6384,355.32177,Lipid,"Fatty Acid, Monohydroxy",1891,RPGJJWLCCOPDAZ-UHFFFAOYAL,CCCCCCCCCCCCCCCCCCCCC(O)C(O)=O,167899,,,193484,57663,,LC/MS Neg +100015638,2-hydroxynervonate*,6345,381.33742,Lipid,"Fatty Acid, Monohydroxy",1893,UFOOFOUFKSIFCD-KTKRTIGZBH,OC(C(O)=O)CCCCCCCCCCCC/C=C\CCCCCCCC,4472208,,,5312783,61698,,LC/MS Neg +100015640,N-palmitoylserine,5557,342.26498,Lipid,Endocannabinoid,2104,BFVRFWIQTACAPT-KRWDZBQOBQ,O=C(CCCCCCCCCCCCCCC)N([H])[C@H](C(O)=O)CO,4956046,,,6453686,57659,58725-46-5;474943-14-1,LC/MS Neg +100015641,N-oleoylserine,5600,368.28063,Lipid,Endocannabinoid,2102,MBDKGXAMSZIDKF-KTKRTIGZBQ,CCCCCCCC/C=C\CCCCCCCC(NC(C(O)=O)CO)=O,21466990,,,,57664,,LC/MS Neg +100015643,sphingadienine,1350,298.27406,Lipid,Sphingolipid Synthesis,2893,KWDXKYNWAKMLKK-YQMRQDNGBF,OC(/C=C/CCCCCCCC/C=C\CCC)C(CO)N([H])[H],4952479,,,6449795,57426,25696-03-1,LC/MS Pos Late +100015723,hexadecasphingosine (d16:1)*,1289,272.25841,Lipid,Sphingosines,3050,BTUSGZZCQZACPT-YYZTVXDQBI,OC[C@H](N)[C@H](O)/C=C/CCCCCCCCCCC,28533427,,,,57428,,LC/MS Pos Late +100015731,N-palmitoyl-heptadecasphingosine (d17:1/16:0)*,2645,524.50374,Lipid,Ceramides,2927,,OC(/C=C/CCCCCCCCCCCC)C(CO)NC(CCCCCCCCCCCCCCC)=O,,,,,57430,,LC/MS Pos Late +100015735,"ceramide (d18:1/14:0, d16:1/16:0)*",2477,510.48808,Lipid,Ceramides,2931,,OC(/C=C/CCCCCCCCCCCCC)C(CO)NC(CCCCCCCCCCCCC)=O,,,,,57432,,LC/MS Pos Late +100015737,"ceramide (d18:1/17:0, d17:1/18:0)*",3055,552.53505,Lipid,Ceramides,2932,,OC(/C=C/CCCCCCCCCCCCC)C(CO)NC(CCCCCCCCCCCCCCCC)=O,,,,,57434,,LC/MS Pos Late +100015745,"glycosyl ceramide (d18:2/24:1, d18:1/24:2)*",3380,808.66609,Lipid,Hexosylceramides (HCER),2965,,OC(/C=C/CCCCCCCC/C=C\CCC)C(COC1C(O)C(O)C(O)C(CO)O1)NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O,,,,,57453,,LC/MS Pos Late +100015751,"glycosyl ceramide (d18:1/23:1, d17:1/24:1)*",3667,796.66609,Lipid,Hexosylceramides (HCER),2964,,CCCCCCCCCCCCC/C=C/C(O)C(NC(CCCCCCCCC/C=C/CCCCCCCCCCC)=O)COC1OC(CO)C(O)C(O)C1O,,,,,57448,,LC/MS Pos Late +100015759,stearoylcholine*,1520,370.36797,Lipid,Fatty Acid Metabolism (Acyl Choline),1867,,C[N+](C)(C)C[CH-]OC(CCCCCCCCCCCCCCCCC)=O,,,,,57464,,LC/MS Pos Late +100015760,linoleoylcholine*,1388,366.33666,Lipid,Fatty Acid Metabolism (Acyl Choline),1865,,C[N+](C)(C)C[CH-]OC(CCCCCCC/C=C/C/C=C/CCCCC)=O,,,,,57463,,LC/MS Pos Late +100015783,trazadone,837,372.15857,Xenobiotics,Drug - Psychoactive,5563,PHLBKPHSAVXXEF-UHFFFAOYAD,O=c1n(cccc2)c2nn1CCCN3CCN(c4cc(Cl)ccc4)CC3,5332,"C07156,D08626",HMDB14794,5533,57691,19794-93-5,LC/MS Pos Late +100015786,"sphingomyelin (d18:0/20:0, d16:0/22:0)*",2850,761.65311,Lipid,Dihydrosphingomyelins,2985,,CCCCCCCCCCCCCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,,,,,57476,,LC/MS Pos Late +100015787,"sphingomyelin (d18:1/19:0, d19:1/18:0)*",2550,745.62178,Lipid,Sphingomyelins,3003,,CCCCCCCCCCCCCCCCCCC(N[C@H]([C@H](O)/C=C/CCCCCCCCCCCCC)COP([O-])(OCC[N+](C)(C)C)=O)=O,,,,,57475,,LC/MS Pos Late +100015788,sphingomyelin (d18:2/18:1)*,2025,727.57485,Lipid,Sphingomyelins,2992,,[H][C@](NC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])/C=C/CCCCCCCC/C=C\CCC,,,,,57474,,LC/MS Pos Late +100015789,sphingomyelin (d18:2/24:2)*,2400,809.65308,Lipid,Sphingomyelins,2994,,CCC/C=C/CCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCC/C=C/C/C=C/CC)=O)COP([O-])(OCC[N+](C)(C)C)=O,,,,,57479,,LC/MS Pos Late +100015790,"sphingomyelin (d18:2/21:0, d16:2/23:0)*",2500,771.63748,Lipid,Sphingomyelins,3008,,CCC/C=C/CCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,,,,,57480,,LC/MS Pos Late +100015791,sphingomyelin (d18:2/23:1)*,2500,797.65308,Lipid,Sphingomyelins,2993,,CCC/C=C/CCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC/C=C/CCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,,,,,57482,,LC/MS Pos Late +100015792,"sphingomyelin (d18:1/25:0, d19:0/24:1, d20:1/23:0, d19:1/24:0)*",3500,829.71571,Lipid,Sphingomyelins,3014,JONXXLXMISNQNG-BXMSAMRLBO,[H][C@](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])/C=C/CCCCCCCCCCCCC,24846885,,,,57478,,LC/MS Pos Late +100015793,"sphingomyelin (d17:2/16:0, d18:2/15:0)*",1875,687.54355,Lipid,Sphingomyelins,2999,,[H][C@](NC(CCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])/C=C/CCCCCCCC/C=C\CCC,,,,,57483,,LC/MS Pos Late +100015794,dexlansoprazole,757,368.0686,Xenobiotics,Drug - Gastrointestinal,5436,MJIHNNLFOKEZEW-RUZDIDTEBU,CC1=C(OCC(F)(F)F)C=CN=C1C[S@](C2=NC3=CC=CC=C3N2)=O,7852369,D08903,,9578005,57668,138530-94-6,LC/MS Polar +100015831,linolenoylcarnitine (C18:3)*,1310,422.32649,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)",1813,,O=C(OC(C[N+](C)(C)C)CC([O-])=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,,,,,57511,,LC/MS Pos Late +100015832,behenoylcarnitine (C22)*,1561,484.43604,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)",1792,IUMXSSOVGPXXJL-UHFFFAOYAY,O=C(OC(C[N+](C)(C)C)CC([O-])=O)CCCCCCCCCCCCCCCCCCCCC,28639204,,,,57514,,LC/MS Pos Late +100015833,arachidoylcarnitine (C20)*,1512,456.40474,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)",1791,SVJLJQBGUITFLI-UHFFFAOYAV,O=C(OC(C[N+](C)(C)C)CC([O-])=O)CCCCCCCCCCCCCCCCCCC,28639199,,HMDB06460,,57513,,LC/MS Pos Late +100015834,lignoceroylcarnitine (C24)*,1603,512.46733,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)",1793,,O=C(CCCCCCCCCCCCCCCCCCCCCCC)OC(C[N+](C)(C)C)CC([O-])=O,,,,,57515,,LC/MS Pos Late +100015835,cerotoylcarnitine (C26)*,1649,540.49864,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)",1794,KOCKWDDTAHPJSX-UHFFFAOYAQ,[O-]C(CC(C[N+](C)(C)C)OC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)=O,35015992,,HMDB06347,,57516,,LC/MS Pos Late +100015836,ximenoylcarnitine (C26:1)*,1607,538.48299,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1811,,O=C(OC(C[N+](C)(C)C)CC([O-])=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC,,,,,57517,,LC/MS Pos Late +100015837,arachidonoylcarnitine (C20:4),1353,448.34215,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)",1815,,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(OC(C[N+](C)(C)C)CC([O-])=O)=O,,,,,57518,,LC/MS Pos Late +100015839,dihomo-linoleoylcarnitine (C20:2)*,1436,452.37343,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)",1814,,O=C(CCCCCCCCC/C=C\C/C=C\CCCCC)OC(C[N+](C)(C)C)CC([O-])=O,,,,,57520,,LC/MS Pos Late +100015840,dihomo-linolenoylcarnitine (C20:3n3 or 6)*,1392,450.35777,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)",1816,,O=C(CCCCCC/C=C/C/C=C/C/C=C/CCCCC)OC(CC([O-])=O)C[N+](C)(C)C,,,,,57521,,LC/MS Pos Late +100015845,docosahexaenoylcarnitine (C22:6)*,1349,472.34215,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)",1823,,O=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(C[N+](C)(C)C)CC([O-])=O,,,,,57523,,LC/MS Pos Late +100015846,nervonoylcarnitine (C24:1)*,1602,510.45168,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1810,,O=C(CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(C[N+](C)(C)C)CC([O-])=O,,,,,57531,,LC/MS Pos Late +100015850,adrenoylcarnitine (C22:4)*,1415,476.37343,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)",1820,,O=C(OC(CC([O-])=O)C[N+](C)(C)C)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC,,,,,57528,,LC/MS Pos Late +100015873,levetiracetam,2540,169.09825,Xenobiotics,Drug - Neurological,5509,HPHUVLMMVZITSG-LURJTMIEBE,CC[C@H](N1CCCC1=O)C(N)=O,4447633,"D00709,C07841",,5284583,57641,102767-28-2,LC/MS Neg +100015878,metronidazole,2046,172.07167,Xenobiotics,Drug - Antibiotic,5242,VAOCPAMSLUNLGC-UHFFFAOYAG,Cc1n(CCO)c([N+]([O-])=O)cn1,4029,D00409,HMDB15052,4173,57642,73334-05-1,LC/MS Pos Early +100015882,"glycosyl ceramide (d18:1/20:0, d16:1/22:0)*",3414,756.6348,Lipid,Hexosylceramides (HCER),2961,,OCC(NC(CCCCCCCCCCCCCCCCCCC)=O)C(OC1OC(CO)C(O)C(O)C1O)/C=C/CCCCCCCCCCCCC,,,,,57595,,LC/MS Pos Late +100015899,cephalexin,3120,346.0867,Xenobiotics,Drug - Antibiotic,5210,ZAIPMKNFIOOWCQ-UEKVPHQBBS,CC1=C(C(O)=O)N2[C@H](SC1)[C@H](NC([C@H](N)c3ccccc3)=O)C2=O,25541,"D00263,C06895",HMDB14707,27447;6560168,57704,15686-71-2,LC/MS Neg +100015905,moxifloxacin,3272,402.18236,Xenobiotics,Drug - Antibiotic,5227,FABPRXSRWADJSP-MEDUHNTEBH,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4c(=O)c(C(O)=O)cn(C5CC5)c14,134802,D08237,HMDB14363,152946,57671,186826-86-8,LC/MS Pos Early +100015962,"N,N,N-trimethyl-5-aminovalerate",2186,160.13321,Amino Acid,Lysine Metabolism,132,CDLVFVFTRQPQFU-UHFFFAOYAF,C[N+](C)(C)CCCCC([O-])=O,34236878,,,14274897,57687,,LC/MS Pos Early +100015965,ethyl alpha-glucopyranoside,1248,226.12852,Xenobiotics,Food Component/Plant,4895,WYUFTYLVLQZQNH-UHFFFAOYAZ,CCOC1C(O)C(O)C(O)C(CO)O1,378664,,,428040,63152,34625-23-5,LC/MS Pos Early +100015966,carotene diol (1),1720,568.42759,Cofactors and Vitamins,Vitamin A Metabolism,4285,,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)CC(O)C1,,,,,57635,,LC/MS Pos Late +100015967,carotene diol (2),1904,568.42793,Cofactors and Vitamins,Vitamin A Metabolism,4286,,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)CC(O)C1,,,,,57636,,LC/MS Pos Late +100015968,carotene diol (3),1948,568.42786,Cofactors and Vitamins,Vitamin A Metabolism,4287,,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)CC(O)C1,,,,,57637,,LC/MS Pos Late +100015971,cortolone glucuronide (1),4600,541.26543,Lipid,Corticosteroids,3202,,O[C@H]([C@]([C@]([C@]1([H])[C@@](CC2)([H])[C@@]3([H])[C@]([C@@]2([H])C[C@@H]4OC5C(O)C(O)C(O)C(C(O)=O)O5)(CC4)C)(CC3=O)C)(CC1)O)CO,,,,,57699,,LC/MS Neg +100015972,fluconazole,836,351.10226,Xenobiotics,Drug - Antibiotic,5251,,Fc1ccc(C(Cn2ncnc2)(O)Cn3ncnc3)c(F)c1,3248,D00322,HMDB14342,3365,57707,86386-73-4,LC/MS Polar +100016038,(N(1) + N(8))-acetylspermidine,3080,188.17574,Amino Acid,Polyamine Metabolism,505,,CC(NCCCNCCCCN)=O,,,,,57814,,LC/MS Pos Early +100016048,THC carboxylic acid,5263,343.19148,Xenobiotics,Drug - Psychoactive,5574,YOVRGSHRZRJTLZ-UHFFFAOYAD,CCCCCc1cc(OC(C)(C)C2C3C=C(C(O)=O)CC2)c3c(O)c1,97019,,,107885,61836,,LC/MS Neg +100016049,THC carboxylic acid glucuronide,5224,519.22357,Xenobiotics,Drug - Psychoactive,5575,,O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O1)C2=C[C@H](C3=C4C=C(CCCCC)C=C3O)[C@@H](C(C)(O4)C)CC2,,,,,61848,,LC/MS Neg +100016052,morphine-3-glucuronide,2495,460.1613,Xenobiotics,"Drug - Analgesics, Anesthetics",5176,WAEXKFONHRHFBZ-ZXDZBKESBI,CN1CC[C@@]23c4c5c(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O6)ccc4C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5,4588593,C16643,HMDB41936,5484731,61844,,LC/MS Neg +100016069,5-dodecenoylcarnitine (C12:1),1135,342.26389,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1803,,CCCCCC/C=C\CCCC(O[C@@H](C[N+](C)(C)C)CC([O-])=O)=O,,,HMDB13326,,61769,,LC/MS Pos Late +100016110,2-butenoylglycine,1380,142.05096,Lipid,Fatty Acid Metabolism (Acyl Glycine),1754,WWJXRJJBIVSSNF-NSCUHMNNBT,OC(CN([H])C(/C=C/C)=O)=O,4877902,,,6303498,61785,71428-89-2,LC/MS Neg +100019794,hydroxy-CMPF*,1516,255.08741,Lipid,"Fatty Acid, Dicarboxylate",1637,,CCC(O)C1=C(C)C(C(O)=O)=C(CCC(O)=O)O1,,,,,62277,,LC/MS Neg +100019801,3-hydroxyoleoylcarnitine,1406,442.3527,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)",1848,YBCVTTMMURGSEY-LMLDZDDJBA,CCCCCCCC/C=C\CCCCCC(O)CC(O[C@@H](C[N+](C)(C)C)CC([O-])=O)=O,48061587,,,,61840,,LC/MS Pos Late +100019884,trans-2-hexenoylglycine,2707,170.08226,Lipid,Fatty Acid Metabolism (Acyl Glycine),1738,AAPHATPOQGNLOZ-SNAWJCMRBI,CCC/C=C/C(NCC(O)=O)=O,25033670,,,,61798,,LC/MS Neg +100019892,2-hydroxyarachidate*,5990,327.29047,Lipid,"Fatty Acid, Monohydroxy",1890,CPLYLXYEVLGWFJ-UHFFFAOYAX,CCCCCCCCCCCCCCCCCCC(O)C(O)=O,4395406,,,5225199,61700,,LC/MS Neg +100019893,3-hydroxyarachidate*,5950,327.29047,Lipid,"Fatty Acid, Monohydroxy",1908,,CCCCCCCCCCCCCCCCCC(O)CC(O)=O,4446045,,,5282918,61701,,LC/MS Neg +100019957,N-stearoylserine*,5777,370.29628,Lipid,Endocannabinoid,2103,CLHUCXCVFSEJRR-UHFFFAOYAZ,CCCCCCCCCCCCCCCCCC(NC(C(O)=O)CO)=O,15545488,,,,61822,,LC/MS Neg +100019968,ribulonate/xylulonate/lyxonate*,2350,165.04046,Carbohydrate,Pentose Metabolism,1228,,OC[C@H](O)[C@@H](O)[C@@H](O)C(O)=O,,,,,61858,,LC/MS Polar +100019972,dodecenedioate (C12:1-DC)*,2700,227.12887,Lipid,"Fatty Acid, Dicarboxylate",1619,,OC(CCC/C=C/CCCCCC(O)=O)=O,,,,,61864,,LC/MS Neg +100019975,hexadecenedioate (C16:1-DC)*,4380,283.19148,Lipid,"Fatty Acid, Dicarboxylate",1627,,O=C(O)CCCCCCCCCCCC/C=C/C(O)=O,,,,,61862,,LC/MS Neg +100019978,octadecenedioate (C18:1-DC),4875,311.22279,Lipid,"Fatty Acid, Dicarboxylate",1630,,O=C(O)CCCCCCCCCCCCCC/C=C/C(O)=O,,,,,61861,,LC/MS Neg +100019981,heptenedioate (C7:1-DC)*,2816,157.05063,Lipid,"Fatty Acid, Dicarboxylate",1605,,OC(CCC/C=C/C(O)=O)=O,,,,,61866,,LC/MS Polar +100019982,octadecadienedioate (C18:2-DC)*,4676,309.20714,Lipid,"Fatty Acid, Dicarboxylate",1631,,O=C(O)CCCCCCCCCCCC/C=C/C=C/C(O)=O,,,,,61860,,LC/MS Neg +100019984,glucuronide of C12H22O4 (1)*,2590,405.17662,Partially Characterized Molecules,Partially Characterized Molecules,5947,,,,,,,61874,,LC/MS Neg +100019986,glucuronide of C14H26O4 (1)*,3200,433.20793,Partially Characterized Molecules,Partially Characterized Molecules,5952,,,,,,,61876,,LC/MS Neg +100019990,glucuronide of C10H18O2 (1)*,2728,345.1555,Partially Characterized Molecules,Partially Characterized Molecules,5929,,,,,,,61881,,LC/MS Neg +100019994,glucuronide of C10H14O2 (1)*,3194,341.12419,Partially Characterized Molecules,Partially Characterized Molecules,5922,,,,,,,61893,,LC/MS Neg +100020004,3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)**,4000,267.12379,Lipid,"Fatty Acid, Dicarboxylate",1638,,OC(C1=C(CCC(O)=O)OC(CCCCC)=C1C)=O,168762,,,194501,61871,,LC/MS Neg +100020009,glucuronide of C14H26O4 (2)*,3300,433.20793,Partially Characterized Molecules,Partially Characterized Molecules,5953,,,,,,,61877,,LC/MS Neg +100020012,glucuronide of C10H18O2 (5)*,3582,345.1555,Partially Characterized Molecules,Partially Characterized Molecules,5933,,,,,,,61885,,LC/MS Neg +100020013,glucuronide of C10H18O2 (6)*,3750,345.1555,Partially Characterized Molecules,Partially Characterized Molecules,5934,,,,,,,61886,,LC/MS Neg +100020014,glucuronide of C10H18O2 (7)*,3790,345.1555,Partially Characterized Molecules,Partially Characterized Molecules,5935,,,,,,,61887,,LC/MS Neg +100020015,glucuronide of C10H18O2 (8)*,3865,345.1555,Partially Characterized Molecules,Partially Characterized Molecules,5936,,,,,,,61888,,LC/MS Neg +100020022,glucuronide of C10H14O2 (4)*,4030,341.12419,Partially Characterized Molecules,Partially Characterized Molecules,5925,,,,,,,61896,,LC/MS Neg +100020204,N-acetyl-2-aminooctanoate*,3943,200.12921,Lipid,"Fatty Acid, Amino",1687,,OC(C(CCCCCC)N([H])C(C)=O)=O,86248,,HMDB59745,95555,62059,,LC/MS Neg +100020205,hydroxyasparagine**,1149,149.05568,Amino Acid,Alanine and Aspartate Metabolism,41,ZBYVTTSIVDYQSO-REOHCLBHBO,O=C(O)[C@@H](N)CC(NO)=O,88149,C03124,HMDB32332,97663,62060,,LC/MS Pos Early +100020207,genistein sulfate*,3616,349.00236,Xenobiotics,Food Component/Plant,4684,,O=C1C(C(O)=C2)=C(C=C2OS(=O)(O)=O)OC=C1C(C=C3)=CC=C3O,,,,,62061,,LC/MS Neg +100020211,3-hydroxybutyroylglycine**,978,162.07608,Lipid,Fatty Acid Metabolism (Acyl Glycine),1757,,O=C(CC(O)C)NCC(O)=O,,,,,62064,,LC/MS Pos Early +100020212,carboxyibuprofen glucuronide*,2294,411.12965,Xenobiotics,"Drug - Analgesics, Anesthetics",5148,,CC(C(OC1OC(C(O)=O)C(O)C(O)C1O)=O)C2=CC=C(CC(C)C(O)=O)C=C2,,,HMDB60564,,62067,,LC/MS Polar +100020214,glyco-beta-muricholate**,4762,464.30176,Lipid,Primary Bile Acid Metabolism,3338,,CC(C1CCC2C3[C@H]([C@H]([C@@]4(C[C@@H](CC[C@@]4(C3CC[C@]12C)C)O)[H])O)O)CCC(NCC(O)=O)=O,,,,,62066,,LC/MS Neg +100020215,N-methylhydroxyproline**,1145,146.08118,Amino Acid,Urea cycle; Arginine and Proline Metabolism,467,,OC1CN(C)C(C(O)=O)C1,,,,9860390,62068,,LC/MS Pos Early +100020217,"N,N,N-trimethyl-alanylproline betaine (TMAP)",2470,229.15467,Amino Acid,Urea cycle; Arginine and Proline Metabolism,474,,O=C(C([N+](C)(C)C)C)N1CCCC1C([O-])=O,,,,,62947,,LC/MS Pos Early +100020219,3-formylindole,782,144.04548,Xenobiotics,Food Component/Plant,4597,OLNJUISKUQQNIM-UHFFFAOYAL,O=CC1=CNC2=CC=CC=C12,9838,C08493,HMDB29737,10256,62863,487-89-8,LC/MS Polar +100020241,gamma-glutamylcitrulline*,1644,305.14556,Peptide,Gamma-glutamyl Amino Acid,603,,NC(C(O)=O)CCC(NC(CCCNC(N)=O)C(O)=O)=O,,,,,62104,,LC/MS Pos Early +100020243,N4-acetylsulfamethoxazole*,2489,294.0554,Xenobiotics,Drug - Antibiotic,5230,GXPIUNZCALHVBA-UHFFFAOYAZ,O=S(C1=CC=C(C=C1)NC(C)=O)(NC2=NOC(C)=C2)=O,58771,"C13061,D01601",HMDB13854,65280,62106,,LC/MS Neg +100020245,resveratrol sulfate (1)*,3250,307.02818,Xenobiotics,Food Component/Plant,4994,,OC1=CC(O)=CC(/C=C/C2=CC=C(OS(=O)(O)=O)C=C2)=C1,,,,,62108,,LC/MS Neg +100020246,resveratrol sulfate (2)*,3665,307.02818,Xenobiotics,Food Component/Plant,4995,,OC1=CC(O)=CC(/C=C/C2=CC=C(OS(=O)(O)=O)C=C2)=C1,,,,,62109,,LC/MS Neg +100020247,resveratrol disulfate (1)*,2530,192.98886,Xenobiotics,Food Component/Plant,4992,,OC1=CC(OS(=O)(O)=O)=CC(/C=C/C2=CC=C(OS(=O)(O)=O)C=C2)=C1,,,,,62110,,LC/MS Neg +100020248,resveratrol disulfate (2)*,2840,192.98886,Xenobiotics,Food Component/Plant,4993,,OC1=CC(OS(=O)(O)=O)=CC(/C=C/C2=CC=C(OS(=O)(O)=O)C=C2)=C1,,,,,62111,,LC/MS Neg +100020250,resveratrol glucuronide (2)*,3422,403.10345,Xenobiotics,Food Component/Plant,4996,,OC1=CC(O)=CC(/C=C/C2=CC=C(OC3OC(C(O)=O)C(O)C(O)C3O)C=C2)=C1,,,,,62113,,LC/MS Neg +100020254,glycine conjugate of C10H14O2 (1)*,4335,222.11356,Partially Characterized Molecules,Partially Characterized Molecules,5976,,,,,,,62146,,LC/MS Neg +100020259,glutamine conjugate of C7H12O2*,3053,255.13502,Partially Characterized Molecules,Partially Characterized Molecules,5959,,,,,,,63658,,LC/MS Neg +100020261,glutamine conjugate of C6H10O2 (1)*,2404,241.11938,Partially Characterized Molecules,Partially Characterized Molecules,5957,,,,,,,63657,,LC/MS Neg +100020262,glutamine conjugate of C6H10O2 (2)*,2526,241.11938,Partially Characterized Molecules,Partially Characterized Molecules,5958,,,,,,,63660,,LC/MS Neg +100020272,dihydroferulic acid sulfate,1520,275.02309,Xenobiotics,Food Component/Plant,4690,UMCDODPBPQMWQP-UHFFFAOYAJ,COC1=C(OS(=O)(O)=O)C=CC(CCC(O)=O)=C1,162994,,HMDB41724,187489,62857,,LC/MS Polar +100020276,"sphingomyelin (d17:1/14:0, d16:1/15:0)*",1950,661.52791,Lipid,Sphingomyelins,2995,,CCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O,,,,,62152,,LC/MS Pos Late +100020343,tetradecadienoate (14:2)*,5292,223.17035,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1482,HXHZGHRLVRFQDR-HZJYTTRNBB,OC(CCC/C=C\C/C=C\CCCCC)=O,4471834,,HMDB00560,5312409,62850,39039-37-7,LC/MS Neg +100020361,3-amino-2-piperidone,2065,115.08659,Amino Acid,Urea cycle; Arginine and Proline Metabolism,445,YCCMTCQQDULIFE-UHFFFAOYAX,NC1CCCNC1=O,4371576,,HMDB00323,5200225,62853,1892-22-4,LC/MS Pos Early +100020371,"N,N-dimethylalanine",1370,118.08626,Amino Acid,Alanine and Aspartate Metabolism,32,QCYOIFVBYZNUNW-BYPYZUCNBG,C[C@@](C(O)=O)(N(C)C)[H],4589713,,,5488191,63151,2812-31-9,LC/MS Pos Early +100020372,3-indoleglyoxylic acid,2140,188.03531,Xenobiotics,Food Component/Plant,5012,DWLVFWDCSFTDOD-UHFFFAOYAW,OC(C(C1=CNC2=C1C=CC=C2)=O)=O,66497,,,73863,63583,1477-49-2,LC/MS Neg +100020377,ethyl beta-glucopyranoside,1519,207.08741,Xenobiotics,Food Component/Plant,5022,WYUFTYLVLQZQNH-JAJWTYFOBO,O[C@H]([C@H]1O)[C@@H]([C@@H](CO)O[C@H]1OCC)O,108559,,,121667,64131,,LC/MS Neg +100020378,2-hydroxysebacate,1324,217.10814,Lipid,"Fatty Acid, Dicarboxylate",1640,LPIOYESQKJFWPQ-UHFFFAOYAM,OC(C(O)=O)CCCCCCCC(O)=O,113866,,HMDB00424,128458,63357,103963-71-9,LC/MS Neg +100020407,enterolactone sulfate,3746,377.07004,Xenobiotics,Food Component/Plant,4698,,O=C([C@@]1(CC2=CC(OS(=O)(O)=O)=CC=C2)[H])OC[C@@]1(CC3=CC(O)=CC=C3)[H],,,,,64041,,LC/MS Neg +100020409,ascorbic acid 3-sulfate*,2025,254.98146,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,4205,FBFZPSQPKNIVMT-ZAFYKAAXBA,O=C1O[C@@]([C@@H](O)CO)([H])C(OS(=O)(O)=O)=C1O,9600241,,,11425365,63687,,LC/MS Polar +100020410,3-hydroxyhippurate sulfate,1047,274.00269,Xenobiotics,Benzoate Metabolism,4319,SBLCKJXUMHOIBU-UHFFFAOYAN,O=C(NCC(O)=O)C1=CC(OS(=O)(O)=O)=CC=C1,161984,,,186339,62530,,LC/MS Neg +100020414,6-bromotryptophan,3565,280.99311,Amino Acid,Tryptophan Metabolism,298,,Brc1ccc2c(CC(N)C(O)=O)c[nH]c2c1,,,,,62503,,LC/MS Neg +100020416,delta-CEHC,3422,249.11323,Cofactors and Vitamins,Tocopherol Metabolism,4231,BNVXCCQXUZCRSR-UHFFFAOYAT,OC1=CC2=C(C(C)=C1)OC(CCC(O)=O)(C)CC2,9710906,,,11536125,62287,84599-16-6,LC/MS Neg +100020417,"N6,N6-dimethyllysine",2831,175.14411,Amino Acid,Lysine Metabolism,110,XXEWFEBMSGLYBY-ZETCQYMHBT,OC([C@@H](N)CCCCN(C)C)=O,167778,C05545,HMDB13287,193344,62862,2259-86-1,LC/MS Pos Early +100020419,1-carboxyethylphenylalanine,2844,236.09283,Amino Acid,Phenylalanine Metabolism,140,,O=C(O)C(NC(C)C(O)=O)CC1=CC=CC=C1,19276386,,,,62566,,LC/MS Neg +100020421,1-carboxyethyltyrosine,1846,252.08774,Amino Acid,Tyrosine Metabolism,158,,O=C(O)C(NC(C)C(O)=O)CC1=CC=C(O)C=C1,,,,,62564,,LC/MS Neg +100020423,1-carboxyethylvaline,2008,188.09283,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",377,,CC(C)C(NC(C)C(O)=O)C(O)=O,,,,,62562,,LC/MS Neg +100020425,1-carboxyethylleucine,2663,202.10848,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",306,,O=C(O)C(NC(C)C(O)=O)CC(C)C,,,,,62559,,LC/MS Neg +100020427,1-carboxyethylisoleucine,2628,202.10848,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",354,,O=C(O)C(C(C)CC)NC(C)C(O)=O,,,,,62558,,LC/MS Neg +100020478,dodecadienoate (12:2)*,5146,195.13905,Lipid,"Fatty Acid, Dicarboxylate",1620,,CCCCC/C=C\C/C=C\CC(O)=O,,,,,62276,,LC/MS Neg +100020483,delta-CEHC glucuronide,2116,425.14531,Cofactors and Vitamins,Tocopherol Metabolism,4232,,OC1C(OC2=CC(C)=C3C(CCC(C)(CCC(O)=O)O3)=C2)OC(C(O)=O)C(O)C1O,,,,,62286,,LC/MS Neg +100020487,N-acetyl-isoputreanine,2305,203.13902,Amino Acid,Polyamine Metabolism,499,,O=C(C)NCCCNCCCC(O)=O,,,,131802901,62309,,LC/MS Pos Early +100020491,glucuronide of piperine metabolite C17H21NO3 (3)*,3951,462.17696,Xenobiotics,Food Component/Plant,4815,,,,,,,62290,,LC/MS Neg +100020492,glucuronide of piperine metabolite C17H21NO3 (4)*,3992,462.17696,Xenobiotics,Food Component/Plant,4816,,,,,,,62291,,LC/MS Neg +100020493,glucuronide of piperine metabolite C17H21NO3 (5)*,4039,462.17696,Xenobiotics,Food Component/Plant,4817,,,,,,,62292,,LC/MS Neg +100020496,sulfate of piperine metabolite C16H19NO3 (2)*,4112,352.08601,Xenobiotics,Food Component/Plant,4824,,,,,,,62295,,LC/MS Neg +100020497,sulfate of piperine metabolite C16H19NO3 (3)*,4200,352.08601,Xenobiotics,Food Component/Plant,4825,,,,,,,62296,,LC/MS Neg +100020502,sulfate of piperine metabolite C18H21NO3 (1)*,4481,378.10167,Xenobiotics,Food Component/Plant,4830,,,,,,,62297,,LC/MS Neg +100020504,sulfate of piperine metabolite C18H21NO3 (3)*,4630,378.10167,Xenobiotics,Food Component/Plant,4832,,,,,,,62299,,LC/MS Neg +100020511,5-hydroxyindole glucuronide,1504,308.07757,Amino Acid,Tryptophan Metabolism,296,,OC(C1OC(OC2=CC=C3C(C=CN3)=C2)C(O)C(O)C1O)=O,,,,,63253,,LC/MS Neg +100020514,N-acetyltheanine,1494,215.10373,Xenobiotics,Food Component/Plant,4881,,O=C(NCC)CC[C@@H](C(O)=O)NC(C)=O,,,,,62711,,LC/MS Polar +100020515,2-naphthol sulfate,3658,223.00705,Xenobiotics,Chemical,5799,HXEZIDSFDHEIIQ-UHFFFAOYAY,O=S(OC1=CC=C(C=CC=C2)C2=C1)(O)=O,67020,,,74428,62520,,LC/MS Neg +100020519,"(2,4 or 2,5)-dimethylphenol sulfate",3474,201.0227,Xenobiotics,Food Component/Plant,5001,,CC1=CC=C(C)C(OS(=O)(O)=O)=C1,,,,,62533,,LC/MS Neg +100020536,4-ethylcatechol sulfate,3379,217.01761,Xenobiotics,Benzoate Metabolism,4352,,OC1=CC=C(CC)C=C1OS(=O)(O)=O,,,,,63072,,LC/MS Neg +100020541,11beta-hydroxyandrosterone glucuronide,4209,481.2443,Lipid,Androgenic Steroids,3277,,C[C@]12CC[C@@H](OC3C(O)C(O)C(O)C(C(O)=O)O3)C[C@]1([H])CC[C@]4([H])[C@]2([H])[C@@H](O)C[C@@]5(C)[C@@]4([H])CCC5=O,,,,,63251,,LC/MS Neg +100020545,"N2-acetyl,N6,N6-dimethyllysine",2172,217.15467,Amino Acid,Lysine Metabolism,105,,OC([C@@H](NC(C)=O)CCCCN(C)C)=O,,,,,63254,,LC/MS Pos Early +100020546,"N2-acetyl,N6-methyllysine",2168,203.13902,Amino Acid,Lysine Metabolism,104,,OC([C@@H](NC(C)=O)CCCCNC)=O,,,,,62954,,LC/MS Pos Early +100020549,cholic acid glucuronide,4512,583.31238,Lipid,Primary Bile Acid Metabolism,3340,,O[C@H]1[C@@]2([H])[C@]3([H])CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)[C@@H](O)C[C@]2([H])[C@@]4(C)CC[C@@H](OC5C(O)C(O)C(O)C(C(O)=O)O5)CC4C1,,,,,62571,,LC/MS Neg +100020550,deoxycholic acid glucuronide,4800,567.31747,Lipid,Secondary Bile Acid Metabolism,3352,,O[C@H]1C[C@]2([H])[C@@]3(C)CC[C@@H](OC4C(O)C(O)C(O)C(C(O)=O)O4)CC3CC[C@@]2([H])[C@]5([H])CC[C@H]([C@H](C)CCC(O)=O)[C@@]15C,,,,,63610,,LC/MS Neg +100020578,4-allylcatechol sulfate,3571,229.01761,Xenobiotics,Benzoate Metabolism,4354,,OS(OC1=CC=C(CC=C)C=C1O)(=O)=O,,,,,63597,,LC/MS Neg +100020591,3-hydroxypyridine glucuronide,1657,272.07648,Xenobiotics,Chemical,5844,,OC(C1OC(OC2=CC=CN=C2)C(O)C(O)C1O)=O,,,,,63236,,LC/MS Pos Early +100020606,vanillate glucuronide,3275,343.06707,Xenobiotics,Food Component/Plant,5015,,OC(C1OC(OC2=C(OC)C=C(C(O)=O)C=C2)C(O)C(O)C1O)=O,,,,,63842,,LC/MS Polar +100020610,triclosan sulfate,5118,366.9007,Xenobiotics,Drug - Antibiotic,5238,ZPFYUMPBKRRSTR-UHFFFAOYAC,ClC1=CC(Cl)=CC=C1OC2=C(OS(O)(=O)=O)C=C(Cl)C=C2,30778644,,HMDB61387,,62732,,LC/MS Neg +100020676,pravastatin,4398,423.23882,Xenobiotics,Drug - Metabolic,5469,TUZYXOIXSAXUGO-PZAWKZKUBI,O[C@H]1C[C@H](OC([C@@H](C)CC)=O)[C@@]2([H])C(C=C[C@H](C)[C@@H]2CC[C@H](C[C@H](CC(O)=O)O)O)=C1,49398,"C01844,D08410,D00893",HMDB05022,54687,64104,,LC/MS Neg +100020684,Benazeprilat,3282,395.16124,Xenobiotics,Drug - Cardiovascular,5398,MADRIHWFJGRSBP-ROUUACIJBC,OC([C@H](CCC1=CC=CC=C1)N[C@H]2CCC(C=CC=C3)=C3N(CC(O)=O)C2=O)=O,4576478,D03077,HMDB60582,5463984,64098,,LC/MS Neg +100020793,citalopram propionate*,4400,310.08849,Xenobiotics,Drug - Psychoactive,5546,JSYNRZJODZWUKX-UHFFFAOYAB,FC1=CC=C(C=C1)C2(CCC(O)=O)OCC3=C2C=CC(C#N)=C3,8578612,C16610,HMDB60463,10403174,62479,,LC/MS Neg +100020796,4-hydroxy duloxetine glucuronide*,3705,488.13846,Xenobiotics,Drug - Psychoactive,5555,OBIZFSZXDHWUJZ-ANUWOGMRBD,O=C(O)[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)OC2=CC=C(C3=CC=CC=C23)O[C@](CCNC)([H])C4=CC=CS4,28516882,,HMDB60763,,62480,,LC/MS Neg +100020798,5-hydroxy-6-methoxy duloxetine sulfate*,3807,422.07375,Xenobiotics,Drug - Psychoactive,5556,XYZBSFYKOKLCKI-INIZCTEOBI,CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=C(C(OC)=CC=C23)OS(=O)(O)=O,25061067,,,,62481,,LC/MS Neg +100020801,ezetimibe glucuronide*,4588,584.17376,Xenobiotics,Drug - Metabolic,5477,UOFYCFMTERCNEW-ADEYADIWBX,FC1=CC=C(C=C1)N(C2=O)[C@H](C(C=C3)=CC=C3O[C@@H]([C@@H]([C@H]4O)O)O[C@H](C(O)=O)[C@H]4O)[C@H]2CC[C@@H](C(C=C5)=CC=C5F)O,8070323,,,9894653,62483,,LC/MS Neg +100020805,N-desalkylquetiapine*,874,296.1216,Xenobiotics,Drug - Psychoactive,5566,,N1(C2=NC3=C(SC4=C2C=CC=C4)C=CC=C3)CCNCC1,9544835,,,11369918,62484,,LC/MS Pos Late +100020810,ranitidine N-oxide*,2926,331.14346,Xenobiotics,Drug - Gastrointestinal,5430,DFJVUWAHTQPQCV-MDWZMJQEBH,[O-][N+](C)(C)CC1=CC=C(CSCCN([H])/C(N([H])C)=C/[N+]([O-])=O)O1,2298463,,,3033888,62485,,LC/MS Pos Early +100020811,10-hydroxywarfarin,3910,323.09249,Xenobiotics,Drug - Cardiovascular,5374,BPZSPAZBZFZZBN-UHFFFAOYAH,O=C1OC(C=CC=C2)=C2C(O)=C1C(C3=CC=CC=C3)C(O)C(C)=O,19983904,,,,62970,,LC/MS Neg +100020813,7-hydroxywarfarin,957,325.10705,Xenobiotics,Drug - Cardiovascular,5373,SKFYEJMLNMTTJA-UHFFFAOYAU,O=C1OC(C=C(O)C=C2)=C2C(O)=C1C(C3=CC=CC=C3)CC(C)=O,20129467,,,,62972,,LC/MS Pos Late +100020814,6-hydroxywarfarin,3358,323.09249,Xenobiotics,Drug - Cardiovascular,5372,IQWPEJBUOJQPDE-UHFFFAOYAN,O=C1C(C(C2=CC=CC=C2)CC(C)=O)=C(O)C(C=C3O)=C(C=C3)O1,10533313,,,,62973,,LC/MS Neg +100020819,glycoursodeoxycholic acid sulfate (1),4309,263.62819,Lipid,Secondary Bile Acid Metabolism,3384,,[H][C@@]12[C@@]3(C)CC[C@@H](OS(=O)(O)=O)C[C@@]3([H])C[C@H](O)[C@@]1([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(NCC(O)=O)=O)[C@@]4(C)CC2,,,,,63731,,LC/MS Neg +100020822,dihydrocaffeate sulfate (2),930,261.00744,Xenobiotics,Food Component/Plant,4645,,OC1=CC(CCC(O)=O)=CC=C1OS(O)(=O)=O,,,,,62524,,LC/MS Neg +100020823,lithocholate sulfate (1),4811,227.12,Lipid,Secondary Bile Acid Metabolism,3364,,[H][C@@]12[C@@]3(C)CC[C@@H](OS(=O)(O)=O)C[C@@]3([H])CC[C@@]1([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)CC2,,,,,62526,,LC/MS Neg +100020827,3-(methylthio)acetaminophen sulfate*,2265,276.00059,Xenobiotics,"Drug - Analgesics, Anesthetics",5137,,CSC1=CC(NC(C)=O)=CC=C1OS(O)(=O)=O,,,,,62567,,LC/MS Neg +100020833,2-ketocaprylate,805,157.08701,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",313,GPPUPQFYDYLTIY-UHFFFAOYAA,CCCCCCC(C(O)=O)=O,60921,,HMDB13211,67600,63120,328-51-8,LC/MS Polar +100020837,"2,6-dihydroxybenzoic acid",2575,153.01933,Xenobiotics,Drug - Topical Agents,5615,AKEUNCKRJATALU-UHFFFAOYAG,OC(C1=C(O)C=CC=C1O)=O,8974,,HMDB13676,9338,63042,303-07-1,LC/MS Neg +100020842,"N,N-dimethyl-5-aminovalerate",2290,146.11756,Amino Acid,Lysine Metabolism,131,,CN(C)CCCCC(O)=O,,,,,62819,,LC/MS Pos Early +100020848,tetrahydrocortisol sulfate (1),4276,445.19016,Lipid,Corticosteroids,3192,,[H][C@@]12[C@@]3(C)CC[C@@H](OS(=O)(O)=O)C[C@@]3([H])CC[C@@]1([H])[C@]4([H])CC[C@](O)(C(CO)=O)[C@@]4(C)C[C@@H]2O,,,,,62793,,LC/MS Neg +100020851,3-ethylcatechol sulfate (1),3422,217.01761,Xenobiotics,Food Component/Plant,4707,,CCC1=C(OS(=O)(O)=O)C(O)=CC=C1,,,,,62796,,LC/MS Neg +100020852,3-ethylcatechol sulfate (2),3555,217.01761,Xenobiotics,Food Component/Plant,4708,,CCC1=C(OS(=O)(O)=O)C(O)=CC=C1,,,,,62797,,LC/MS Neg +100020853,4-acetylcatechol sulfate (1),1774,230.99688,Xenobiotics,Food Component/Plant,4623,,OC1=CC=C(C(C)=O)C=C1OS(=O)(O)=O,,,,,62798,,LC/MS Neg +100020854,4-acetylcatechol sulfate (2),2193,230.99688,Xenobiotics,Food Component/Plant,4624,,OC1=CC=C(C(C)=O)C=C1OS(=O)(O)=O,,,,,62799,,LC/MS Neg +100020868,trimethoprim,3637,289.13061,Xenobiotics,Drug - Antibiotic,5266,IEDVJHCEMCRBQM-UHFFFAOYAV,COc1c(OC)c(OC)cc(Cc2c(N)nc(N)nc2)c1,5376,"C01965,D00145",HMDB14583,5578,64075,738-70-5,LC/MS Neg +100020883,glyburide,5012,492.13654,Xenobiotics,Drug - Metabolic,5445,ZNNLBTZKUZBEKO-UHFFFAOYAK,COc1c(C(NCCc2ccc(S(=O)(NC(NC3CCCCC3)=O)=O)cc2)=O)cc(Cl)cc1,3368,"D00336,C07022",HMDB15151,3488,63916,10238-21-8,LC/MS Neg +100020884,glipizide,4312,444.1711,Xenobiotics,Drug - Metabolic,5444,ZJJXGWJIGJFDTL-UHFFFAOYAH,Cc1ncc(C(NCCc2ccc(S(=O)(NC(NC3CCCCC3)=O)=O)cc2)=O)nc1,3359,D00335,HMDB15200,3478,64107,29094-61-9,LC/MS Neg +100020885,Glimepiride,5063,489.21771,Xenobiotics,Drug - Metabolic,5443,WIGIZIANZCJQQY-RUCARUNLBG,CCC1=C(C)CN(C(NCCc2ccc(S(=O)(NC(N[C@H]3CC[C@H](C)CC3)=O)=O)cc2)=O)C1=O,16740595,,,,64110,93479-97-1,LC/MS Neg +100020892,montelukast,1318,586.21772,Xenobiotics,Drug - Respiratory,5599,UCHDWCPVSPXUMX-TZIWLTJVBD,CC(c1c(CC[C@@H](SCC2(CC(O)=O)CC2)c3cc(/C=C/c(cc4)nc5c4ccc(Cl)c5)ccc3)cccc1)(O)C,4444507,"D08229,D00529,C07482",HMDB14614,5281040,64124,158966-92-8,LC/MS Pos Late +100020893,"2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*",1156,177.0227,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",404,,OC(C(O)=O)C(O)/C=C/SC,,,,,62805,,LC/MS Neg +100020907,meloxicam,1038,352.04203,Xenobiotics,"Drug - Analgesics, Anesthetics",5166,ZRVUJXDFFKFLMG-UHFFFAOYAR,Cc1sc(NC(C2=C(O)c3c(S(=O)(N2C)=O)cccc3)=O)nc1,10442740,"D00969,C08169",HMDB14952,,64093,71125-38-7,LC/MS Pos Late +100020909,losartan,910,423.16947,Xenobiotics,Drug - Cardiovascular,5394,,CCCCc1n(Cc2ccc(c3c(c4nnn[nH]4)cccc3)cc2)c(CO)c(Cl)n1,,,,,64102,114798-26-4,LC/MS Pos Late +100020914,cyclobenzaprine,998,276.17468,Xenobiotics,Drug - Neurological,5514,JURKNVYFZMSNLP-UHFFFAOYAG,CN(CC/C=C1c2c(C=Cc3ccccc3\1)cccc2)C,2792,"C06931,D07758",HMDB15060,2895,64132,303-53-7,LC/MS Pos Late +100020973,5-hydroxy-2-methylpyridine sulfate,2074,188.0023,Xenobiotics,Chemical,5871,,CC1=NC=C(OS(=O)(O)=O)C=C1,,,,,63230,,LC/MS Neg +100020975,3-hydroxy-2-methylpyridine sulfate,1849,188.0023,Xenobiotics,Chemical,5873,,CC1=NC=CC=C1OS(=O)(O)=O,,,,,63227,,LC/MS Neg +100021000,hydroxypalmitoyl sphingomyelin (d18:1/16:0(OH))**,2056,719.56978,Lipid,Sphingomyelins,2987,,CCCCCCCCCCCCCCC(O)C(N[C@@H](COP([O-])(OCC[N+](C)(C)C)=O)[C@@H](/C=C/CCCCCCCCCCCCC)O)=O,,,,,62851,,LC/MS Pos Late +100021093,taurochenodeoxycholic acid 3-sulfate,4809,288.61951,Lipid,Secondary Bile Acid Metabolism,3408,IJHJZQKOSUFQCX-WZJRQFJBBW,[H][C@@](CCC(NCCS(O)(=O)=O)=O)([C@]1(CC[C@]2([C@@]3([C@@H](C[C@@]4(C[C@H](S(O)(=O)=O)CC[C@@]4([C@]3(C[C@H]([C@]12C)O)[H])C)[H])O)[H])[H])[H])C,24850141,,HMDB02486,,62890,,LC/MS Neg +100021100,tetradecadienedioate (C14:2-DC)*,3148,253.14453,Lipid,"Fatty Acid, Dicarboxylate",1625,,O=C(O)CCC/C=C\C/C=C\CCCCC(O)=O,,,,,62918,,LC/MS Neg +100021103,pregnenetriol sulfate*,4749,413.20033,Lipid,Pregnenolone Steroids,3143,,O[C@H]1C2=C[C@@H](OS(=O)(O)=O)CC[C@]2(C)C3CC[C@@]4(C)C(CCC4[C@H](O)C)C3C1,,,,,62922,,LC/MS Neg +100021104,pregnenetriol disulfate*,3504,246.07493,Lipid,Pregnenolone Steroids,3144,,C[C@]12CC[C@H](OS(=O)(O)=O)C=C1[C@H](OS(=O)(O)=O)CC3C2CC[C@@]4(C)C3CCC4[C@H](O)C,,,,,62921,,LC/MS Neg +100021105,eicosenedioate (C20:1-DC)*,5095,339.25407,Lipid,"Fatty Acid, Dicarboxylate",1634,,OC(CCCCCCCCC/C=C\CCCCCCCC(O)=O)=O,,,,,62923,,LC/MS Neg +100021123,"hydroxy-N6,N6,N6-trimethyllysine*",2759,205.15468,Amino Acid,Lysine Metabolism,112,,[O-]C([C@@H](N)C(O)CCC[N+](C)(C)C)=O,,,,,62959,,LC/MS Pos Early +100021131,undecenoylcarnitine (C11:1),1069,328.24824,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1802,,CCCCCCCC/C=C/C(OC(CC([O-])=O)C[N+](C)(C)C)=O,,,,,63613,,LC/MS Pos Late +100021136,3-decenoylcarnitine,1045,314.23259,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1800,,O=C(C/C([H])=C(CCCCCC)\[H])OC(CC([O-])=O)C[N+](C)(C)C,,,,,63361,,LC/MS Pos Late +100021140,levulinoylcarnitine,2520,260.14925,Xenobiotics,Food Component/Plant,4572,,CC(CCC(OC(CC([O-])=O)C[N+](C)(C)C)=O)=O,,,,,63359,,LC/MS Pos Early +100021141,3-hydroxydecanoylcarnitine,961,332.24315,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)",1846,VCRSQDIROUELAR-UHFFFAOYAT,OC(CCCCCCC)CC(OC(CC([O-])=O)C[N+](C)(C)C)=O,59664325,,HMDB61636,,63358,,LC/MS Pos Late +100021162,palmitoyl-sphingosine-phosphoethanolamine (d18:1/16:0),2207,661.5279,Lipid,Ceramide PEs,3017,,CCCCCCCCCCCCC/C=C/[C@@]([H])(O)[C@@]([H])(NC(CCCCCCCCCCCCCCC)=O)COP(O)(OCCN)=O,,,,,62984,,LC/MS Pos Late +100021198,picolinoylglycine,1945,181.06077,Lipid,Fatty Acid Metabolism (Acyl Glycine),1763,MNYZGNSHBPLAFN-UHFFFAOYAS,O=C(C1=CC=CC=N1)N([H])CC(O)=O,9963296,,HMDB59766,11788622,63057,5616-29-5,LC/MS Pos Early +100021209,4-vinylguaiacol glucuronide,3010,325.09289,Xenobiotics,Food Component/Plant,5017,,COC1=C(C=CC(C=C)=C1)O[C@](O[C@](C(O)=O)([C@@](O)([C@@]2(O)[H])[H])[H])([C@@]2(O)[H])[H],,,,,63843,,LC/MS Neg +100021220,succinoyltaurine,2572,224.02343,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",432,,OC(CCC(NCCS(=O)(O)=O)=O)=O,20509456,,,,63678,,LC/MS Polar +100021252,ginkgolic acid C15:1,677,345.24351,Xenobiotics,Food Component/Plant,4539,YXHVCZZLWZYHSA-FPLPWBNLBR,CCCCCC/C=C\CCCCCCCc1c(C(O)=O)c(O)ccc1,4445152,C10794,,5281858,64200,22910-60-7,LC/MS Polar +100021253,(15:3)-anacardic acid,5483,341.21221,Xenobiotics,Food Component/Plant,4541,QUVGEKPNSCFQIR-AOSYACOCBX,C=CC/C=C/C/C=C/CCCCCCCc1c(C(O)=O)c(O)ccc1,4534900,,HMDB31059,5388781,64092,103904-73-0,LC/MS Neg +100021255,ginkgolic acid C17:1,674,373.27482,Xenobiotics,Food Component/Plant,4542,MBYNDKVOZOAOIS-FPLPWBNLBY,CCCCCC/C=C\CCCCCCCCCc1c(C(O)=O)c(O)ccc1,4580130,,HMDB38522,5469634,64206,111047-30-4,LC/MS Polar +100021324,"3,5-dichloro-2,6-dihydroxybenzoic acid",693,220.94138,Xenobiotics,Chemical,5878,,ClC1=C(O)C(C(O)=O)=C(O)C(Cl)=C1,24339141,,,,63589,,LC/MS Polar +100021329,(S)-a-amino-omega-caprolactam,2378,129.10224,Xenobiotics,Food Component/Plant,5009,BOWUOGIPSRVRSJ-RXMQYKEDBD,O=C1NCCCC[C@H]1N,388871,C05328,,439823,63339,21568-87-6,LC/MS Pos Early +100021331,metabolonic lactone sulfate,4802,427.21598,Partially Characterized Molecules,Partially Characterized Molecules,5980,,CC1(C)C(OS(O)(=O)=O)CCC2(C)C1CC[C@]3(C)[C@H]2CC[C@@H]3C4(C)OC(CC4)=O,,,,,63153,,LC/MS Neg +100021363,vanillic acid glycine,1682,224.05644,Xenobiotics,Food Component/Plant,5016,LOODYTDRRBLQNH-UHFFFAOYAZ,OC1=CC=C(C=C1OC)C(NCC(O)=O)=O,2340857,,HMDB60026,3083688,63853,,LC/MS Neg +100021372,2-hydroxy-4-(methylthio)butanoic acid,1065,149.02778,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",405,,CSCCC(O)C(O)=O,,,,,63739,583-91-5,LC/MS Polar +100021374,branched chain 14:0 dicarboxylic acid**,3849,257.17583,Lipid,"Fatty Acid, Dicarboxylate",1624,,CCCCCC(CCCC(O)=O)CCCC(O)=O,,,,,63191,,LC/MS Neg +100021388,3-hydroxytridecanoate,5259,229.18091,Lipid,"Fatty Acid, Monohydroxy",1900,CWSNHZHHWHLJIM-UHFFFAOYAP,CCCCCCCCCCC(O)CC(O)=O,4472174,,HMDB61655,5312749,63858,32602-69-0,LC/MS Neg +100021457,(2-butoxyethoxy)acetic acid,3177,177.11214,Xenobiotics,Chemical,5875,MCORDGVZLPBVJB-UHFFFAOYAH,CCCCOCCOCC(O)=O,95739,,,106312,63380,,LC/MS Pos Early +100021467,pentose acid*,2180,165.04046,Partially Characterized Molecules,Partially Characterized Molecules,5981,,,,,,,63264,,LC/MS Polar +100021472,N-succinyl-phenylalanine,1600,264.08774,Amino Acid,Phenylalanine Metabolism,137,CWAGPBPLOYGROC-UHFFFAOYAI,OC(CCC(NC(CC1=CC=CC=C1)C(O)=O)=O)=O,2384788,,,3131586,63855,,LC/MS Neg +100021502,(2 or 3)-decenoate (10:1n7 or n8),4990,169.1234,Lipid,Medium Chain Fatty Acid,1430,,CCCCCCC/C=C/C(O)=O,,,,,63436,,LC/MS Neg +100021530,S-carboxyethylcysteine,1785,194.04816,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",416,CAMXXPUSAROUCX-BYPYZUCNBD,SC[C@@H](C(O)=O)NCCC(O)=O,19955529,,,,64177,4033-46-9,LC/MS Pos Early +100021538,dibutyl sulfosuccinate,3557,309.10134,Xenobiotics,Chemical,5880,YPDHMBTYUUZFOA-UHFFFAOYAE,CCCCOC(CC(S(=O)(O)=O)C(OCCCC)=O)=O,375186,,,423891,63841,5144-51-4,LC/MS Neg +100021666,"branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (1)*",4805,169.1234,Partially Characterized Molecules,Partially Characterized Molecules,5988,,CC(C)CCCC/C=C/C(O)=O,,,,,63615,,LC/MS Neg +100021667,"branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (2)*",4853,169.1234,Partially Characterized Molecules,Partially Characterized Molecules,5989,,CC(C)CCCC/C=C/C(O)=O,,,,,63616,,LC/MS Neg +100021707,"3-bromo-5-chloro-2,6-dihydroxybenzoic acid*",4505,264.89087,Xenobiotics,Chemical,5879,,OC(C1=C(O)C(Cl)=CC(Br)=C1O)=O,,,,,63681,,LC/MS Neg +100021709,"branched-chain, straight-chain, or cyclopropyl 12:1 fatty acid*",5261,197.15457,Partially Characterized Molecules,Partially Characterized Molecules,5991,,OC(/C=C/CCCC(C)CCCC)=O,,,,,63683,,LC/MS Neg +100021711,decadienedioic acid (C10:2-DC)**,1328,197.08197,Lipid,"Fatty Acid, Dicarboxylate",1613,,OC(/C=C/C=C/CCCCC(O)=O)=O,,,,,63685,,LC/MS Neg +100021712,deoxycholic acid 12-sulfate*,4580,235.11746,Lipid,Secondary Bile Acid Metabolism,3350,,O[C@H]1C[C@]2([H])[C@]([C@@]3([H])C[C@H](OS(O)(=O)=O)[C@@]4(C)[C@](CC[C@@]4([C@H](C)CCC(O)=O)[H])([H])[C@]3([H])CC2)(C)CC1,,,,,63688,,LC/MS Neg +100021727,"cis-3,4-methyleneheptanoate",3679,141.0921,Lipid,"Fatty Acid, Branched",1574,,O=C(C[C@@]1([H])[C@@](C1)([H])CCC)O,,,,,64390,,LC/MS Neg +100021728,"cis-3,4-methyleneheptanoylcarnitine",4107,346.18712,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)",1841,,O=C(C[C@@]1([H])[C@@](C1)([H])CCC)OC(CC([O-])=O)C[N+](C)(C)C,,,,,64389,,LC/MS Neg +100021782,De(carboxymethoxy) cetirizine acetic acid,988,345.13644,Xenobiotics,Drug - Respiratory,5591,,ClC1=CC=C([C@@H](C2=CC=CC=C2)N3CCN(CC(O)=O)CC3)C=C1,,,,,64199,942193-17-1,LC/MS Pos Late +100021791,chlorothiazide,1792,293.94154,Xenobiotics,Drug - Cardiovascular,5387,,Clc1cc2c(S(=O)(N=CN2)=O)cc1S(=O)(N)=O,,,,,64188,58-94-6,LC/MS Neg +100021792,acetazolamide,1470,220.98085,Xenobiotics,Drug - Cardiovascular,5391,,CC(Nc1sc(S(=O)(N)=O)nn1)=O,,,,,64181,59-66-5,LC/MS Neg +100021796,indapamide,4391,364.05281,Xenobiotics,Drug - Cardiovascular,5389,,CC1Cc2c(N1NC(c3cc(S(=O)(N)=O)c(Cl)cc3)=O)cccc2,,,,,64209,26807-65-8,LC/MS Neg +100021839,2-methoxyhydroquinone sulfate (1),1505,218.99688,Xenobiotics,Benzoate Metabolism,4426,,OC1=CC=C(OS(=O)(O)=O)C=C1OC,,,,,64049,,LC/MS Neg +100021840,2-methoxyhydroquinone sulfate (2),1619,218.99688,Xenobiotics,Benzoate Metabolism,4427,,OC1=CC=C(OS(=O)(O)=O)C(OC)=C1,,,,,64050,,LC/MS Neg +100021918,"2,4-di-tert-butylphenol",5749,205.15967,Xenobiotics,Chemical,5800,,CC(C)(c1cc(C(C)(C)C)c(O)cc1)C,,,,,64328,96-76-4,LC/MS Neg +100021992,"cis-3,4-methyleneheptanoylglycine",3731,198.11356,Lipid,Fatty Acid Metabolism (Acyl Glycine),1741,,O=C(NCC(O)=O)C[C@@H]1C[C@@H]1CCC,,,,,64386,,LC/MS Neg +999907765,X - 07765,,,,,,,,,,,,46590,,LC/MS Neg +999910458,X - 10458,,,,,,,,,,,,47478,,LC/MS Neg +999911299,X - 11299,,,,,,,,,,,,46592,,LC/MS Neg +999911308,X - 11308,,,,,,,,,,,,46390,,LC/MS Neg +999911315,X - 11315,,,,,,,,,,,,49592,,LC/MS Neg +999911372,X - 11372,,,,,,,,,,,,46594,,LC/MS Neg +999911381,X - 11381,,,,,,,,,,,,46347,,LC/MS Neg +999911444,X - 11444,,,,,,,,,,,,46460,,LC/MS Neg +999911470,X - 11470,,,,,,,,,,,,46601,,LC/MS Neg +999911478,X - 11478,,,,,,,,,,,,46602,,LC/MS Neg +999911483,X - 11483,,,,,,,,,,,,47650,,LC/MS Neg +999911632,X - 11632,,,,,,,,,,,,47493,,LC/MS Neg +999911787,X - 11787,,,,,,,,,,,,33132,,LC/MS Pos Early +999911795,X - 11795,,,,,,,,,,,,33140,,LC/MS Pos Early +999911843,X - 11843,,,,,,,,,,,,46466,,LC/MS Neg +999911847,X - 11847,,,,,,,,,,,,46488,,LC/MS Neg +999911849,X - 11849,,,,,,,,,,,,46607,,LC/MS Neg +999911850,X - 11850,,,,,,,,,,,,46507,,LC/MS Neg +999911852,X - 11852,,,,,,,,,,,,46521,,LC/MS Neg +999911858,X - 11858,,,,,,,,,,,,47654,,LC/MS Neg +999911880,X - 11880,,,,,,,,,,,,46608,,LC/MS Neg +999912007,X - 12007,,,,,,,,,,,,46610,,LC/MS Neg +999912013,X - 12013,,,,,,,,,,,,46611,,LC/MS Neg +999912015,X - 12015,,,,,,,,,,,,47390,,LC/MS Neg +999912026,X - 12026,,,,,,,,,,,,47905,,LC/MS Neg +999912100,X - 12100,,,,,,,,,,,,47687,,LC/MS Pos Early +999912101,X - 12101,,,,,,,,,,,,47642,,LC/MS Pos Early +999912104,X - 12104,,,,,,,,,,,,52597,,LC/MS Neg +999912111,X - 12111,,,,,,,,,,,,52797,,LC/MS Neg +999912112,X - 12112,,,,,,,,,,,,47690,,LC/MS Pos Early +999912126,X - 12126,,,,,,,,,,,,46966,,LC/MS Neg +999912127,X - 12127,,,,,,,,,,,,47702,,LC/MS Pos Early +999912193,X - 12193,,,,,,,,,,,,46985,,LC/MS Neg +999912216,X - 12216,,,,,,,,,,,,46613,,LC/MS Neg +999912221,X - 12221,,,,,,,,,,,,47911,,LC/MS Neg +999912261,X - 12261,,,,,,,,,,,,47657,,LC/MS Neg +999912306,X - 12306,,,,,,,,,,,,47917,,LC/MS Neg +999912407,X - 12407,,,,,,,,,,,,46615,,LC/MS Neg +999912410,X - 12410,,,,,,,,,,,,47921,,LC/MS Neg +999912411,X - 12411,,,,,,,,,,,,46616,,LC/MS Neg +999912456,X - 12456,,,,,,,,,,,,47639,,LC/MS Neg +999912462,X - 12462,,,,,,,,,,,,46620,,LC/MS Pos Early +999912543,X - 12543,,,,,,,,,,,,47922,,LC/MS Neg +999912544,X - 12544,,,,,,,,,,,,46510,,LC/MS Neg +999912680,X - 12680,,,,,,,,,,,,47437,,LC/MS Pos Early +999912701,X - 12701,,,,,,,,,,,,46962,,LC/MS Neg +999912707,X - 12707,,,,,,,,,,,,47929,,LC/MS Neg +999912714,X - 12714,,,,,,,,,,,,46318,,LC/MS Neg +999912726,X - 12726,,,,,,,,,,,,47936,,LC/MS Neg +999912729,X - 12729,,,,,,,,,,,,46623,,LC/MS Neg +999912730,X - 12730,,,,,,,,,,,,47937,,LC/MS Neg +999912731,X - 12731,,,,,,,,,,,,47938,,LC/MS Neg +999912738,X - 12738,,,,,,,,,,,,47940,,LC/MS Neg +999912740,X - 12740,,,,,,,,,,,,46627,,LC/MS Neg +999912798,X - 12798,,,,,,,,,,,,46624,,LC/MS Pos Early +999912812,X - 12812,,,,,,,,,,,,46986,,LC/MS Neg +999912816,X - 12816,,,,,,,,,,,,46630,,LC/MS Neg +999912818,X - 12818,,,,,,,,,,,,47943,,LC/MS Neg +999912822,X - 12822,,,,,,,,,,,,46997,,LC/MS Neg +999912823,X - 12823,,,,,,,,,,,,47946,,LC/MS Neg +999912830,X - 12830,,,,,,,,,,,,47662,,LC/MS Neg +999912844,X - 12844,,,,,,,,,,,,46633,,LC/MS Neg +999912847,X - 12847,,,,,,,,,,,,46364,,LC/MS Neg +999912849,X - 12849,,,,,,,,,,,,46636,,LC/MS Neg +999912851,X - 12851,,,,,,,,,,,,46639,,LC/MS Neg +999912906,X - 12906,,,,,,,,,,,,47955,,LC/MS Neg +999913431,X - 13431,,,,,,,,,,,,47788,,LC/MS Pos Late +999913553,X - 13553,,,,,,,,,,,,47959,,LC/MS Neg +999913658,X - 13658,,,,,,,,,,,,47664,,LC/MS Neg +999913684,X - 13684,,,,,,,,,,,,47790,,LC/MS Pos Early +999913688,X - 13688,,,,,,,,,,,,47960,,LC/MS Neg +999913695,X - 13695,,,,,,,,,,,,47962,,LC/MS Neg +999913723,X - 13723,,,,,,,,,,,,47965,,LC/MS Neg +999913726,X - 13726,,,,,,,,,,,,47967,,LC/MS Neg +999913728,X - 13728,,,,,,,,,,,,46645,,LC/MS Neg +999913729,X - 13729,,,,,,,,,,,,47971,,LC/MS Neg +999913835,X - 13835,,,,,,,,,,,,46646,,LC/MS Neg +999913844,X - 13844,,,,,,,,,,,,47977,,LC/MS Neg +999913846,X - 13846,,,,,,,,,,,,47978,,LC/MS Neg +999913866,X - 13866,,,,,,,,,,,,46417,,LC/MS Neg +999914056,X - 14056,,,,,,,,,,,,46632,,LC/MS Pos Early +999914904,X - 14904,,,,,,,,,,,,47204,,LC/MS Neg +999914939,X - 14939,,,,,,,,,,,,46657,,LC/MS Neg +999915245,X - 15245,,,,,,,,,,,,46661,,LC/MS Neg +999915461,X - 15461,,,,,,,,,,,,46283,,LC/MS Pos Early +999915486,X - 15486,,,,,,,,,,,,46266,,LC/MS Neg +999915503,X - 15503,,,,,,,,,,,,46977,,LC/MS Neg +999915523,X - 15523,,,,,,,,,,,,47985,,LC/MS Neg +999915666,X - 15666,,,,,,,,,,,,47800,,LC/MS Pos Early +999915728,X - 15728,,,,,,,,,,,,46666,,LC/MS Neg +999916124,X - 16124,,,,,,,,,,,,46461,,LC/MS Neg +999916397,X - 16397,,,,,,,,,,,,47802,,LC/MS Pos Early +999916580,X - 16580,,,,,,,,,,,,47804,,LC/MS Pos Early +999916649,X - 16649,,,,,,,,,,,,47992,,LC/MS Neg +999916935,X - 16935,,,,,,,,,,,,46681,,LC/MS Neg +999916964,X - 16964,,,,,,,,,,,,46685,,LC/MS Neg +999917010,X - 17010,,,,,,,,,,,,47993,,LC/MS Neg +999917146,X - 17146,,,,,,,,,,,,46691,,LC/MS Neg +999917185,X - 17185,,,,,,,,,,,,46490,,LC/MS Neg +999917325,X - 17325,,,,,,,,,,,,46672,,LC/MS Neg +999917328,X - 17328,,,,,,,,,,,,47818,,LC/MS Pos Late +999917335,X - 17335,,,,,,,,,,,,47820,,LC/MS Pos Late +999917340,X - 17340,,,,,,,,,,,,47872,,LC/MS Neg +999917343,X - 17343,,,,,,,,,,,,47995,,LC/MS Neg +999917346,X - 17346,,,,,,,,,,,,47997,,LC/MS Neg +999917348,X - 17348,,,,,,,,,,,,46989,,LC/MS Neg +999917351,X - 17351,,,,,,,,,,,,48001,,LC/MS Neg +999917354,X - 17354,,,,,,,,,,,,47009,,LC/MS Neg +999917355,X - 17355,,,,,,,,,,,,48007,,LC/MS Neg +999917357,X - 17357,,,,,,,,,,,,48009,,LC/MS Neg +999917361,X - 17361,,,,,,,,,,,,48013,,LC/MS Neg +999917398,X - 17398,,,,,,,,,,,,48051,,LC/MS Neg +999917438,X - 17438,,,,,,,,,,,,46705,,LC/MS Neg +999917612,X - 17612,,,,,,,,,,,,48052,,LC/MS Neg +999917653,X - 17653,,,,,,,,,,,,46707,,LC/MS Neg +999917655,X - 17655,,,,,,,,,,,,48019,,LC/MS Neg +999917673,X - 17673,,,,,,,,,,,,48021,,LC/MS Neg +999917676,X - 17676,,,,,,,,,,,,46970,,LC/MS Neg +999917685,X - 17685,,,,,,,,,,,,48025,,LC/MS Neg +999917686,X - 17686,,,,,,,,,,,,48026,,LC/MS Neg +999917690,X - 17690,,,,,,,,,,,,46710,,LC/MS Neg +999917692,X - 17692,,,,,,,,,,,,47001,,LC/MS Neg +999917765,X - 17765,,,,,,,,,,,,48055,,LC/MS Neg +999918240,X - 18240,,,,,,,,,,,,48041,,LC/MS Neg +999918345,X - 18345,,,,,,,,,,,,47342,,LC/MS Neg +999918779,X - 18779,,,,,,,,,,,,46687,,LC/MS Neg +999918886,X - 18886,,,,,,,,,,,,48047,,LC/MS Neg +999918888,X - 18888,,,,,,,,,,,,48048,,LC/MS Neg +999918899,X - 18899,,,,,,,,,,,,47670,,LC/MS Neg +999918901,X - 18901,,,,,,,,,,,,46690,,LC/MS Neg +999918913,X - 18913,,,,,,,,,,,,46695,,LC/MS Neg +999918921,X - 18921,,,,,,,,,,,,47671,,LC/MS Neg +999918922,X - 18922,,,,,,,,,,,,46700,,LC/MS Neg +999919141,X - 19141,,,,,,,,,,,,46701,,LC/MS Neg +999919183,X - 19183,,,,,,,,,,,,47672,,LC/MS Neg +999919299,X - 19299,,,,,,,,,,,,47673,,LC/MS Neg +999919438,X - 19438,,,,,,,,,,,,46261,,LC/MS Neg +999921258,X - 21258,,,,,,,,,,,,46259,,LC/MS Neg +999921286,X - 21286,,,,,,,,,,,,46295,,LC/MS Neg +999921310,X - 21310,,,,,,,,,,,,46354,,LC/MS Neg +999921312,X - 21312,,,,,,,,,,,,46356,,LC/MS Neg +999921315,X - 21315,,,,,,,,,,,,46359,,LC/MS Neg +999921319,X - 21319,,,,,,,,,,,,46363,,LC/MS Neg +999921327,X - 21327,,,,,,,,,,,,46371,,LC/MS Neg +999921339,X - 21339,,,,,,,,,,,,46384,,LC/MS Neg +999921353,X - 21353,,,,,,,,,,,,46398,,LC/MS Neg +999921364,X - 21364,,,,,,,,,,,,46409,,LC/MS Neg +999921383,X - 21383,,,,,,,,,,,,46428,,LC/MS Neg +999921441,X - 21441,,,,,,,,,,,,46486,,LC/MS Neg +999921442,X - 21442,,,,,,,,,,,,46487,,LC/MS Neg +999921467,X - 21467,,,,,,,,,,,,46512,,LC/MS Neg +999921470,X - 21470,,,,,,,,,,,,46515,,LC/MS Neg +999921471,X - 21471,,,,,,,,,,,,46516,,LC/MS Neg +999921607,X - 21607,,,,,,,,,,,,46674,,LC/MS Neg +999921733,X - 21733,,,,,,,,,,,,46902,,LC/MS Neg +999921736,X - 21736,,,,,,,,,,,,46905,,LC/MS Neg +999921742,X - 21742,,,,,,,,,,,,46911,,LC/MS Neg +999921752,X - 21752,,,,,,,,,,,,46923,,LC/MS Neg +999921796,X - 21796,,,,,,,,,,,,46972,,LC/MS Neg +999921803,X - 21803,,,,,,,,,,,,46980,,LC/MS Neg +999921807,X - 21807,,,,,,,,,,,,46984,,LC/MS Neg +999921815,X - 21815,,,,,,,,,,,,46992,,LC/MS Neg +999921821,X - 21821,,,,,,,,,,,,46998,,LC/MS Neg +999921831,X - 21831,,,,,,,,,,,,47008,,LC/MS Neg +999921834,X - 21834,,,,,,,,,,,,47011,,LC/MS Neg +999921838,X - 21838,,,,,,,,,,,,47015,,LC/MS Neg +999921840,X - 21840,,,,,,,,,,,,47017,,LC/MS Neg +999921845,X - 21845,,,,,,,,,,,,47022,,LC/MS Neg +999922143,X - 22143,,,,,,,,,,,,47389,,LC/MS Neg +999922162,X - 22162,,,,,,,,,,,,47417,,LC/MS Pos Early +999922509,X - 22509,,,,,,,,,,,,47773,,LC/MS Neg +999922771,X - 22771,,,,,,,,,,,,48076,,LC/MS Neg +999922776,X - 22776,,,,,,,,,,,,48081,,LC/MS Neg +999922834,X - 22834,,,,,,,,,,,,48185,,LC/MS Neg +999923276,X - 23276,,,,,,,,,,,,48972,,LC/MS Neg +999923587,X - 23587,,,,,,,,,,,,49463,,LC/MS Pos Early +999923593,X - 23593,,,,,,,,,,,,49469,,LC/MS Pos Early +999923636,X - 23636,,,,,,,,,,,,49512,,LC/MS Pos Early +999923639,X - 23639,,,,,,,,,,,,49515,,LC/MS Pos Early +999923641,X - 23641,,,,,,,,,,,,49517,,LC/MS Pos Late +999923644,X - 23644,,,,,,,,,,,,49521,,LC/MS Pos Early +999923648,X - 23648,,,,,,,,,,,,49525,,LC/MS Pos Early +999923655,X - 23655,,,,,,,,,,,,49532,,LC/MS Pos Early +999923665,X - 23665,,,,,,,,,,,,49542,,LC/MS Pos Early +999923680,X - 23680,,,,,,,,,,,,49557,,LC/MS Pos Late +999923739,X - 23739,,,,,,,,,,,,49637,,LC/MS Pos Early +999923780,X - 23780,,,,,,,,,,,,49679,,LC/MS Pos Early +999923782,X - 23782,,,,,,,,,,,,49681,,LC/MS Pos Late +999923787,X - 23787,,,,,,,,,,,,49688,,LC/MS Neg +999923974,X - 23974,,,,,,,,,,,,49883,,LC/MS Neg +999923997,X - 23997,,,,,,,,,,,,52025,,LC/MS Pos Early +999924295,X - 24295,,,,,,,,,,,,52483,,LC/MS Neg +999924306,X - 24306,,,,,,,,,,,,52501,,LC/MS Neg +999924307,X - 24307,,,,,,,,,,,,52502,,LC/MS Neg +999924328,X - 24328,,,,,,,,,,,,52524,,LC/MS Neg +999924334,X - 24334,,,,,,,,,,,,52530,,LC/MS Neg +999924337,X - 24337,,,,,,,,,,,,52533,,LC/MS Neg +999924344,X - 24344,,,,,,,,,,,,52540,,LC/MS Neg +999924352,X - 24352,,,,,,,,,,,,52548,,LC/MS Neg +999924431,X - 24431,,,,,,,,,,,,52661,,LC/MS Pos Early +999924462,X - 24462,,,,,,,,,,,,52779,,LC/MS Pos Early +999924473,X - 24473,,,,,,,,,,,,52790,,LC/MS Pos Early +999924475,X - 24475,,,,,,,,,,,,52792,,LC/MS Pos Early +999924489,X - 24489,,,,,,,,,,,,52808,,LC/MS Neg +999924544,X - 24544,,,,,,,,,,,,52865,,LC/MS Neg +999924546,X - 24546,,,,,,,,,,,,52867,,LC/MS Neg +999924556,X - 24556,,,,,,,,,,,,52877,,LC/MS Neg +999924565,X - 24565,,,,,,,,,,,,52886,,LC/MS Neg +999924571,X - 24571,,,,,,,,,,,,52892,,LC/MS Neg +999924576,X - 24576,,,,,,,,,,,,52897,,LC/MS Neg +999924588,X - 24588,,,,,,,,,,,,52909,,LC/MS Neg +999924637,X - 24637,,,,,,,,,,,,53065,,LC/MS Neg +999924736,X - 24736,,,,,,,,,,,,53172,,LC/MS Pos Early +999924757,X - 24757,,,,,,,,,,,,54695,,LC/MS Neg +999924947,X - 24947,,,,,,,,,,,,57714,,LC/MS Neg +999924949,X - 24949,,,,,,,,,,,,57716,,LC/MS Neg +999924951,X - 24951,,,,,,,,,,,,57718,,LC/MS Neg +999924952,X - 24952,,,,,,,,,,,,57719,,LC/MS Neg +999924970,X - 24970,,,,,,,,,,,,57754,,LC/MS Pos Early +999925172,X - 25172,,,,,,,,,,,,62151,,LC/MS Pos Early +999925265,X - 25265,,,,,,,,,,,,62494,,LC/MS Pos Early +999925271,X - 25271,,,,,,,,,,,,62500,,LC/MS Pos Early +999925279,X - 25279,,,,,,,,,,,,62521,,LC/MS Neg +999925343,X - 25343,,,,,,,,,,,,62636,,LC/MS Pos Early +999925371,X - 25371,,,,,,,,,,,,62664,,LC/MS Neg +999925419,X - 25419,,,,,,,,,,,,62716,,LC/MS Pos Early +999925420,X - 25420,,,,,,,,,,,,62717,,LC/MS Pos Early +999925422,X - 25422,,,,,,,,,,,,62719,,LC/MS Pos Early +999925433,X - 25433,,,,,,,,,,,,62749,,LC/MS Neg +999925468,X - 25468,,,,,,,,,,,,62891,,LC/MS Neg +999925503,X - 25503,,,,,,,,,,,,62937,,LC/MS Neg +999925519,X - 25519,,,,,,,,,,,,62963,,LC/MS Pos Early +999925520,X - 25520,,,,,,,,,,,,62964,,LC/MS Pos Early +999925523,X - 25523,,,,,,,,,,,,62967,,LC/MS Neg +999925524,X - 25524,,,,,,,,,,,,62968,,LC/MS Neg +999925790,X - 25790,,,,,,,,,,,,63560,,LC/MS Pos Early +999925805,X - 25805,,,,,,,,,,,,63577,,LC/MS Neg +999925810,X - 25810,,,,,,,,,,,,63592,,LC/MS Pos Early +999925828,X - 25828,,,,,,,,,,,,63634,,LC/MS Pos Early +999925948,X - 25948,,,,,,,,,,,,63899,,LC/MS Pos Early +999925957,X - 25957,,,,,,,,,,,,63908,,LC/MS Pos Early +999926062,X - 26062,,,,,,,,,,,,64337,,LC/MS Neg \ No newline at end of file diff --git a/inst/extdata/metLinkR/Broad_2022Aug_annotations.csv b/inst/extdata/metLinkR/Broad_2022Aug_annotations.csv new file mode 100644 index 0000000..dd249f5 --- /dev/null +++ b/inst/extdata/metLinkR/Broad_2022Aug_annotations.csv @@ -0,0 +1,512 @@ +name,Metabolite,method,superClass,mainClass,subClass,hmdbId,chebiId,pubChemId,smiles,inChI,inChIKey,CompoundHMDB,chemicalFormula,formulaAdduct(dontuse),LinkedCompounds,adduct,MZ,MZ source +CE 14:1,,CP,,,,,,,,,,,,,,,,Provided +CE 16:2,,CP,,,,,,,,,,,,,,,,Provided +CE 16:3,,CP,,,,,,,,,,,,,,,,Provided +CE 17:0,,CP,,,,,,,,,,,,,,,,Provided +CE 17:1,,CP,,,,,,,,,,,,,,,,Provided +CE 20:1,,CP,,,,,,,,,,,,,,,,Provided +CE 20:2,,CP,,,,,,,,,,,,,,,,Provided +Cer 40:0;O2,,CP,,,,,,,,,,,,,,,,Provided +Cer 40:2;O2,,CP,,,,,,,,,,,,,,,,Provided +Cer 41:1;O2,,CP,,,,,,,,,,,,,,,,Provided +Cer 41:2;O2,,CP,,,,,,,,,,,,,,,,Provided +Cer 42:0;O2,,CP,,,,,,,,,,,,,,,,Provided +Cer 42:3;O2,,CP,,,,,,,,,,,,,,,,Provided +Cer 43:1;O2,,CP,,,,,,,,,,,,,,,,Provided +Cer 43:2;O2,,CP,,,,,,,,,,,,,,,,Provided +DG 38:6,,CP,,,,,,,,,,,,,,,,Provided +GlcCer 32:1;O2,,CP,,,,,,,,,,,,,,,,Provided +LPC 16:1/0:0,,CP,,,,,,,,,,,,,,,,Provided +LPC 18:0/0:0,,CP,,,,,,,,,,,,,,,,Provided +LPC 20:0/0:0,,CP,,,,,,,,,,,,,,,,Provided +LPC 20:4/0:0,,CP,,,,,,,,,,,,,,,,Provided +LPC 22:1/0:0,,CP,,,,,,,,,,,,,,,,Provided +LPC O-16:1/0:0,,CP,,,,,,,,,,,,,,,,Provided +LPC O-18:1/0:0,,CP,,,,,,,,,,,,,,,,Provided +PC 30:2,,CP,,,,,,,,,,,,,,,,Provided +PC 31:0,,CP,,,,,,,,,,,,,,,,Provided +PC 31:1,,CP,,,,,,,,,,,,,,,,Provided +PC 33:1,,CP,,,,,,,,,,,,,,,,Provided +PC 33:2,,CP,,,,,,,,,,,,,,,,Provided +PC 34:5,,CP,,,,,,,,,,,,,,,,Provided +PC 35:1,,CP,,,,,,,,,,,,,,,,Provided +PC 35:2,,CP,,,,,,,,,,,,,,,,Provided +PC 35:4,,CP,,,,,,,,,,,,,,,,Provided +PC 36:6,,CP,,,,,,,,,,,,,,,,Provided +PC 37:1,,CP,,,,,,,,,,,,,,,,Provided +PC 37:2,,CP,,,,,,,,,,,,,,,,Provided +PC 37:4,,CP,,,,,,,,,,,,,,,,Provided +PC 38:1,,CP,,,,,,,,,,,,,,,,Provided +PC 39:6,,CP,,,,,,,,,,,,,,,,Provided +PC 40:7,,CP,,,,,,,,,,,,,,,,Provided +PC 42:2,,CP,,,,,,,,,,,,,,,,Provided +PC 42:6,,CP,,,,,,,,,,,,,,,,Provided +PC 44:4,,CP,,,,,,,,,,,,,,,,Provided +PC O-31:0,,CP,,,,,,,,,,,,,,,,Provided +PC O-32:0,,CP,,,,,,,,,,,,,,,,Provided +PC O-32:1,,CP,,,,,,,,,,,,,,,,Provided +PC O-33:0,,CP,,,,,,,,,,,,,,,,Provided +PC O-33:1,,CP,,,,,,,,,,,,,,,,Provided +PC O-34:0,,CP,,,,,,,,,,,,,,,,Provided +PC O-36:0,,CP,,,,,,,,,,,,,,,,Provided +PC O-36:2,,CP,,,,,,,,,,,,,,,,Provided +PC O-38:0,,CP,,,,,,,,,,,,,,,,Provided +PC O-38:3,,CP,,,,,,,,,,,,,,,,Provided +PC O-38:4,,CP,,,,,,,,,,,,,,,,Provided +PC O-38:5,,CP,,,,,,,,,,,,,,,,Provided +PC O-40:4,,CP,,,,,,,,,,,,,,,,Provided +PC O-40:5,,CP,,,,,,,,,,,,,,,,Provided +PC O-40:6,,CP,,,,,,,,,,,,,,,,Provided +PC O-40:7,,CP,,,,,,,,,,,,,,,,Provided +PC O-42:2,,CP,,,,,,,,,,,,,,,,Provided +PC O-42:4,,CP,,,,,,,,,,,,,,,,Provided +PC O-42:5,,CP,,,,,,,,,,,,,,,,Provided +PC O-42:6,,CP,,,,,,,,,,,,,,,,Provided +PC O-44:4,,CP,,,,,,,,,,,,,,,,Provided +PC O-44:5,,CP,,,,,,,,,,,,,,,,Provided +PC O-44:6,,CP,,,,,,,,,,,,,,,,Provided +PE 38:3,,CP,,,,,,,,,,,,,,,,Provided +PE 40:5,,CP,,,,,,,,,,,,,,,,Provided +PE O-36:2,,CP,,,,,,,,,,,,,,,,Provided +PE O-36:3,,CP,,,,,,,,,,,,,,,,Provided +PE O-38:5,,CP,,,,,,,,,,,,,,,,Provided +PE O-40:5,,CP,,,,,,,,,,,,,,,,Provided +PE O-40:6,,CP,,,,,,,,,,,,,,,,Provided +PE O-42:0,,CP,,,,,,,,,,,,,,,,Provided +SM 32:0;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 32:2;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 33:1;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 34:0;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 35:1;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 35:2;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 36:0;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 36:3;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 38:2;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 39:1;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 39:2;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 40:3;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 41:1;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 41:2;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 42:4;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 43:1;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 43:2;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 44:1;O2,,CP,,,,,,,,,,,,,,,,Provided +SM 44:2;O2,,CP,,,,,,,,,,,,,,,,Provided +TG 40:0,,CP,,,,,,,,,,,,,,,,Provided +TG 40:1,,CP,,,,,,,,,,,,,,,,Provided +TG 42:1,,CP,,,,,,,,,,,,,,,,Provided +TG 42:2,,CP,,,,,,,,,,,,,,,,Provided +TG 44:3,,CP,,,,,,,,,,,,,,,,Provided +TG 47:3,,CP,,,,,,,,,,,,,,,,Provided +TG 49:4,,CP,,,,,,,,,,,,,,,,Provided +TG 51:4,,CP,,,,,,,,,,,,,,,,Provided +TG 51:5,,CP,,,,,,,,,,,,,,,,Provided +TG 53:1,,CP,,,,,,,,,,,,,,,,Provided +TG 53:4,,CP,,,,,,,,,,,,,,,,Provided +TG 53:5,,CP,,,,,,,,,,,,,,,,Provided +TG 55:4,,CP,,,,,,,,,,,,,,,,Provided +TG 55:5,,CP,,,,,,,,,,,,,,,,Provided +TG 55:6,,CP,,,,,,,,,,,,,,,,Provided +TG 55:7,,CP,,,,,,,,,,,,,,,,Provided +TG 57:7,,CP,,,,,,,,,,,,,,,,Provided +TG 57:8,,CP,,,,,,,,,,,,,,,,Provided +TG 57:9,,CP,,,,,,,,,,,,,,,,Provided +TG 58:2,,CP,,,,,,,,,,,,,,,,Provided +TG 58:3,,CP,,,,,,,,,,,,,,,,Provided +TG 58:4,,CP,,,,,,,,,,,,,,,,Provided +TG 58:5,,CP,,,,,,,,,,,,,,,,Provided +TG 60:3,,CP,,,,,,,,,,,,,,,,Provided +TG 62:12,,CP,,,,,,,,,,,,,,,,Provided +TG 62:13,,CP,,,,,,,,,,,,,,,,Provided +15R-15-methyl PGA2,15R-15-methyl PGA2 [iSTD],CN,,,,,,,CCCCCC(C)(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O,O=C1[C@H](C/C=C\CCCC(O)=O)[C@@H](/C=C/[C@](C)(O)CCCCC)C=C1,UEBXYYKXJUBAJX-ULDSDQABSA-N,,C21H32O4,[M],mxp1436 ,[M-H]-,347.2227836,Calculated +15R-15-methyl PGF2a,15R-15-methyl PGF2a [iSTD],CN,,,,,,,CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O,O[C@@H]1C(C/C=C\CCCC(O)=O)[C@@H](/C=C/[C@](C)(O)CCCCC)[C@H](O)C1,DLJKPYFALUEJCK-YLFQPMNTSA-N,,C21H36O5,[M],mxp1434 ,[M-H]-,367.2489986,Calculated +15S-15-methyl PGD2,15S-15-methyl PGD2 [iSTD],CN,,,,,,,CCCCCC(C)(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O,CCCCC[C@](C)(O)\C=C\[C@H]1C(=O)CC(O)C1C/C=C\CCCC(=O)O,CTXLUMAOXBULOZ-QEQARHSSSA-N,,C21H34O5,[M],mxp1435 ,[M-H]-,365.2333486,Calculated +15S-15-methyl PGE1,15S-15-methyl PGE1 [iSTD],CN,,,,,,,CCCCCC(C)(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O,CCCCC[C@](C)(O)\C=C\[C@H]1C(O)CC(=O)C1CCCCCCC(=O)O,OMNFCPCBKCERJP-FVGPFBTLSA-N,,C21H36O5,[M],mxp1437 ,[M-H]-,367.2489986,Calculated +15S-15-methyl PGE2,15S-15-methyl PGE2 [iSTD],CN,,,,,,,O[C@H]1[C@H](/C=C/[C@](O)(C)CCCCC)[C@@H](C/C=C\CCCC(O)=O)C(C1)=O,O[C@H]1[C@H](/C=C/[C@](O)(C)CCCCC)[C@@H](C/C=C\CCCC(O)=O)C(C1)=O,,,C21H34O5,[M],mxp1438 ,[M-H]-,365.2333486,Calculated +CE 14:0,CE 14:0,CP,Sterol Lipids,Sterol esters,Chol. esters,HMDB0006725,CHEBI:84304,99486,"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCCCCCCCCCCCC |&1:6,8,11,12,17,20,22,25|","InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1",SJDMTGSQPOFVLR-ZPQCIJQQSA-N,,C41H72O2,[M],mxp0488-sc ,[M+Na]+,619.5424514,Calculated +CE 16:0,CE 16:0,CP,Sterol Lipids,Sterol esters,Chol. esters,HMDB0000885,CHEBI:3663,246520,"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC |&1:6,8,11,12,17,20,22,25|","InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1",BBJQPKLGPMQWBU-JADYGXMDSA-N,,C43H76O2,[M],mxp0490-sc ,[M+Na]+,647.5737514,Calculated +CE 16:1,CE 16:1,CP,Sterol Lipids,Sterol esters,Chol. esters,HMDB0000658,CHEBI:84323,,CCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]23)C1,"InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1",,,C43H74O2,[M],mxp0489-sc ,[M+Na]+,645.5581014,Calculated +CE 18:0,CE 18:0,CP,Sterol Lipids,Sterol esters,Chol. esters,HMDB0010368,CHEBI:82750,118246,"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCCC |&1:6,8,11,12,17,20,22,25|","InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1",XHRPOTDGOASDJS-XNTGVSEISA-N,,C45H80O2,[M],mxp0494-sc ,[M+Na]+,675.6050514,Calculated +CE 18:1,CE 18:1,CP,Sterol Lipids,Sterol esters,Chol. esters,HMDB0000918,CHEBI:46898,,"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCCCCCC/C=C\CCCCCCCC |&1:6,8,11,12,17,20,22,25|","InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1",,,C45H78O2,[M],mxp2905-sc ,[M+Na]+,673.5894014,Calculated +CE 18:2,CE 18:2,CP,Sterol Lipids,Sterol esters,Chol. esters,HMDB0000610,CHEBI:41509,,"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC |&1:6,8,11,12,17,20,22,25|","InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1",,,C45H76O2,[M],mxp0492-sc ,[M+Na]+,671.5737514,Calculated +CE 18:3,CE 18:3,CP,Sterol Lipids,Sterol esters,Chol. esters,HMDB0010370,CHEBI:84341,,"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC |&1:6,8,11,12,17,20,22,25|","InChI=1S/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/b9-8-,12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1",,,C45H74O2,[M],mxp0491-sc ,[M+Na]+,669.5581014,Calculated +CE 20:3,CE 20:3,CP,Sterol Lipids,Sterol esters,Chol. esters,HMDB0006736,CHEBI:84346,,"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC |&1:6,8,11,12,17,20,22,25|","InChI=1S/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,28,37-38,40-44H,7-10,13,16,19-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1",,,C47H78O2,[M],mxp0497-sc ,[M+Na]+,697.5894014,Calculated +CE 20:4,CE 20:4,CP,Sterol Lipids,Sterol esters,Chol. esters,HMDB0006726,,,CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]23[H])C1,,,,C47H76O2,[M],mxp0496-sc ,[M+Na]+,695.5737514,Calculated +CE 20:5,CE 20:5,CP,Sterol Lipids,Sterol esters,Chol. esters,HMDB0006731,,,CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C,,,,C47H74O2,[M],mxp0495-sc ,[M+Na]+,693.5581014,Calculated +CE 22:4,CE 22:4,CP,Sterol Lipids,Sterol esters,Chol. esters,HMDB0006729,,,"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |&1:6,8,11,12,17,20,22,25|",CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]23[H])C1,,,C49H80O2,[M],mxp0500-sc ,[M+Na]+,723.6050514,Calculated +CE 22:5,CE 22:5,CP,Sterol Lipids,Sterol esters,Chol. esters,HMDB0010375,CHEBI:73910,,"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC |&1:6,8,11,12,17,20,22,25|","InChI=1S/C49H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,30,39-40,42-46H,7,10,13,16,19,22-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1",,,C49H78O2,[M],mxp0499-sc ,[M+Na]+,721.5894014,Calculated +CE 22:6,CE 22:6,CP,Sterol Lipids,Sterol esters,Chol. esters,HMDB0006733,CHEBI:74102,,"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC |&1:6,8,11,12,17,20,22,25|","InChI=1S/C49H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7,10,13,16,19,22,25-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1",,,C49H76O2,[M],mxp0498-sc ,[M+Na]+,719.5737514,Calculated +Cer 40:1;O2,Cer 40:1;O2,CP,Sphingolipids,Ceramides,Cer,HMDB0004952,CHEBI:72966,5283567,"CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC |&1:24,27|","InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42-43H,3-32,34,36-37H2,1-2H3,(H,41,44)/b35-33+/t38-,39+/m0/s1",KEPQASGDXIEOIL-GLQCRSEXSA-N,,C40H79NO3,[M],mxp2920-sc ,[M+Na]+,644.5952154,Calculated +Cer 42:1;O2,Cer 42:1;O2,CP,Sphingolipids,Ceramides,Cer,HMDB0004956,CHEBI:72965,5283571,"CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC |&1:26,29|","InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+/t40-,41+/m0/s1",ZJVVOYPTFQEGPH-AUTSUKAISA-N,,C42H83NO3,[M],mxp2921-sc ,[M+Na]+,672.6265154,Calculated +Cer 42:2;O2,Cer 42:2;O2,CP,Sphingolipids,Ceramides,Cer,HMDB0004953,CHEBI:74450,,"CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC |&1:15,17|","InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17-,37-35+/t40-,41+/m0/s1",,,C42H81NO3,[M],mxp2922-sc ,[M+Na]+,670.6108654,Calculated +Cholesterol,Cholesterol,CP,Sterol Lipids,Sterols,Cholesterols,HMDB0000067,CHEBI:16113,5997,"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |&1:6,8,11,12,17,21,23,26|","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",HVYWMOMLDIMFJA-DPAQBDIFSA-N,,C27H46O,[M],mxp0711 ,[M-H2O+H]+,369.3515764,Calculated +Coenzyme Q10,Coenzyme Q10,CP,Prenol Lipids,Quinones and hydroquinones,Ubiquinones,HMDB0001072,CHEBI:46245,5281915,CC(C)=CCC/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/CC1C(=O)C(OC)=C(OC)C(=O)C=1C,"InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+",ACTIUHUUMQJHFO-UPTCCGCDSA-N,,C59H90O4,[M],mxp0882 ,[M+Na]+,885.6731314,Calculated +DG 32:0,DG 32:0,CP,Glycerolipids,Diradylglycerols,DAG,HMDB0007098,CHEBI:82929,,CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC,"InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1",,,C35H68O5,[M],mxp0517-sc ,[M+NH4]+,586.5405004,Calculated +DG 32:1,DG 32:1,CP,Glycerolipids,Diradylglycerols,DAG,HMDB0007099,CHEBI:84394,,CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCC,"InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33,36H,3-13,15,17-32H2,1-2H3/b16-14-/t33-/m0/s1",,,C35H66O5,[M],mxp0516-sc ,[M+NH4]+,584.5248504,Calculated +DG 34:1,DG 34:1,CP,Glycerolipids,Diradylglycerols,DAG,HMDB0007102,CHEBI:75466,,CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC,"InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-/t35-/m0/s1",,,C37H70O5,[M],mxp2923-sc ,[M+NH4]+,612.5561504,Calculated +DG 34:2,DG 34:2,CP,Glycerolipids,Diradylglycerols,DAG,HMDB0007103,CHEBI:82927,,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC,"InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38H,3-10,12,14-16,19-34H2,1-2H3/b13-11-,18-17-/t35-/m0/s1",,,C37H68O5,[M],mxp0519-sc ,[M+NH4]+,610.5405004,Calculated +DG 34:3,DG 34:3,CP,Glycerolipids,Diradylglycerols,DAG,HMDB0007132,CHEBI:84419,,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCC,"InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,35,38H,3-10,12,15,19-34H2,1-2H3/b13-11-,16-14-,18-17-/t35-/m0/s1",,,C37H66O5,[M],mxp0518-sc ,[M+NH4]+,608.5248504,Calculated +DG 36:0,DG 36:0,CP,Glycerolipids,Diradylglycerols,DAG,HMDB0056036,,,CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC,,,,C39H76O5,[M],mxp2924-sc ,[M+NH4]+,642.6031004,Calculated +DG 36:1,DG 36:1,CP,Glycerolipids,Diradylglycerols,DAG,HMDB0007216,CHEBI:75448,,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC,"InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37,40H,3-16,18,20-36H2,1-2H3/b19-17-/t37-/m0/s1",,,C39H74O5,[M],mxp0524-sc ,[M+NH4]+,640.5874504,Calculated +DG 36:2,DG 36:2,CP,Glycerolipids,Diradylglycerols,DAG,HMDB0007218,CHEBI:52333,,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC,"InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-/m0/s1",,,C39H72O5,[M],mxp2925-sc ,[M+NH4]+,638.5718004,Calculated +DG 36:3,DG 36:3,CP,Glycerolipids,Diradylglycerols,DAG,HMDB0007219,CHEBI:75450,,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,"InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,37,40H,3-11,13,15-16,21-36H2,1-2H3/b14-12-,19-17-,20-18-/t37-/m0/s1",,,C39H70O5,[M],mxp0522-sc ,[M+NH4]+,636.5561504,Calculated +DG 36:4,DG 36:4,CP,Glycerolipids,Diradylglycerols,DAG,HMDB0007248,CHEBI:77127,,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,"InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t37-/m0/s1",,,C39H68O5,[M],mxp0526-sc ,[M+NH4]+,634.5405004,Calculated +DG 38:5,DG 38:5,CP,Glycerolipids,Diradylglycerols,DAG,HMDB0007199,CHEBI:88399,,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC/C=C\CCCCCC,"InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22,24,28,30,39,42H,3-10,12,15,18,20-21,23,25-27,29,31-38H2,1-2H3/b13-11-,16-14-,19-17-,24-22-,30-28-/t39-/m0/s1",,,C41H70O5,[M],mxp0527-sc ,[M+NH4]+,660.5561504,Calculated +LPC 14:0/0:0,LPC 14:0,CP,Glycerophospholipids,Glycerophosphocholines,LPC,HMDB0010379,CHEBI:64489,460604,CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C |&1:17|,"InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1",VXUOFDJKYGDUJI-OAQYLSRUSA-N,,C22H46NO7P,[M],mxp0264 ,[M+H]+,468.3084684,Calculated +LPC 15:0/0:0,LPC 15:0,CP,Glycerophospholipids,Glycerophosphocholines,LPC,HMDB0010381,,,,,,,C23H48NO7P,[M],mxp2290 ,[M+H]+,482.3241184,Calculated +LPC 16:0/0:0,LPC 16:0/0:0,CP,Glycerophospholipids,Glycerophosphocholines,LPC,HMDB0010382,CHEBI:72998,460602,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O,"InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1",,,C24H50NO7P,[M],mxp0266 ,[M+H]+,496.3397684,Calculated +LPC 17:0/0:0,LPC 17:0/0:0,CP,Glycerophospholipids,Glycerophosphocholines,LPC,HMDB0012108,CHEBI:74340,24779463,CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O,"InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/t24-/m1/s1",,,C25H52NO7P,[M],mxp1050 ,[M+H]+,510.3554184,Calculated +LPC 17:1/0:0,LPC 17:1,CP,Glycerophospholipids,Glycerophosphocholines,LPC,,,,CCCCCC/C=C\CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O,"InChI=1S/C25H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h10-11,24,27H,5-9,12-23H2,1-4H3/b11-10-/t24-/m1/s1",,,C25H50NO7P,[M],mxp0260 ,[M+H]+,508.3397684,Calculated +LPC 18:1/0:0,LPC 18:1,CP,Glycerophospholipids,Glycerophosphocholines,LPC,HMDB0002815,CHEBI:28610,,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O,"InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1",,,C26H52NO7P,[M],mxp2932-sc ,[M+H]+,522.3554184,Calculated +LPC 18:2/0:0,LPC 18:2,CP,Glycerophospholipids,Glycerophosphocholines,LPC,HMDB0010386,CHEBI:28733,,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O,"InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1",,,C26H50NO7P,[M],mxp0272-sc ,[M+H]+,520.3397684,Calculated +LPC 19:0/0:0,LPC 19:0/0:0,CP,Glycerophospholipids,Glycerophosphocholines,LPC,,,22472205,CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O,"InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3/t26-/m1/s1",,,C27H56NO7P,[M],mxp1672 ,[M+H]+,538.3867184,Calculated +LPC 20:1/0:0,LPC 20:1,CP,Glycerophospholipids,Glycerophosphocholines,LPC,HMDB0010391,CHEBI:88685,,CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O,"InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h12-13,27,30H,5-11,14-26H2,1-4H3/b13-12-/t27-/m1/s1",,,C28H56NO7P,[M],mxp0284-sc ,[M+H]+,550.3867184,Calculated +LPC 20:2/0:0,LPC 20:2,CP,Glycerophospholipids,Glycerophosphocholines,LPC,HMDB0010392,CHEBI:83055,,CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O,"InChI=1S/C28H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,27,30H,5-8,11,14-26H2,1-4H3/b10-9-,13-12-/t27-/m1/s1",,,C28H54NO7P,[M],mxp0283-sc ,[M+H]+,548.3710684,Calculated +LPC 20:3/0:0,LPC 20:3,CP,Glycerophospholipids,Glycerophosphocholines,LPC,HMDB0010393,CHEBI:74343,,CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O,"InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h12-13,15-16,18-19,27,30H,5-11,14,17,20-26H2,1-4H3/b13-12-,16-15-,19-18-/t27-/m1/s1",,,C28H52NO7P,[M],mxp0282-sc ,[M+H]+,546.3554184,Calculated +LPC 22:4/0:0,LPC 22:4,CP,Glycerophospholipids,Glycerophosphocholines,LPC,HMDB0010401,CHEBI:133657,,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O,"InChI=1S/C30H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h9-10,12-13,15-16,18-19,29,32H,5-8,11,14,17,20-28H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t29-/m1/s1",,,C30H54NO7P,[M],mxp0287-sc ,[M+H]+,572.3710684,Calculated +LPC 22:6/0:0,LPC 22:6,CP,Glycerophospholipids,Glycerophosphocholines,LPC,HMDB0010404,CHEBI:73873,,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O,"InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t29-/m1/s1",,,C30H50NO7P,[M],mxp0285-sc ,[M+H]+,568.3397684,Calculated +LPC 24:0/0:0,LPC 24:0/0:0,CP,Glycerophospholipids,Glycerophosphocholines,LPC,HMDB0010405,CHEBI:86260,24779481,CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O,"InChI=1S/C32H66NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h31,34H,5-30H2,1-4H3/t31-/m1/s1",,,C32H66NO7P,[M],mxp0288 ,[M+H]+,608.4649684,Calculated +LPC O-16:0/0:0,LPC O-16:0/0:0,CP,Glycerophospholipids,Glycerophosphocholines,O-LPC,HMDB0062195,CHEBI:64496,162126,CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C |&1:18|,"InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3/t24-/m1/s1",VLBPIWYTPAXCFJ-XMMPIXPASA-N,,C24H52NO6P,[M],mxp1357 ,[M+H]+,482.3605034,Calculated +LPC O-18:0/0:0,LPC O-18:0/0:0,CP,Glycerophospholipids,Glycerophosphocholines,O-LPC,HMDB0011149,CHEBI:75216,2733532,CCCCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C |&1:20|,"InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/t26-/m1/s1",XKBJVQHMEXMFDZ-AREMUKBSSA-N,,C26H56NO6P,[M],mxp0293 ,[M+H]+,510.3918034,Calculated +LPE 16:0/0:0,LPE 16:0/0:0,CP,Glycerophospholipids,Glycerophosphoethanolamines,LPE,HMDB0011503,CHEBI:73004,,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O,"InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1",,,C21H44NO7P,[M],mxp0295 ,[M+H]+,454.2928184,Calculated +LPE 18:0/0:0,LPE 18:0/0:0,CP,Glycerophospholipids,Glycerophosphoethanolamines,LPE,HMDB0011130,CHEBI:75036,,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O,"InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1",,,C23H48NO7P,[M],mxp0300 ,[M+H]+,482.3241184,Calculated +LPE 18:1/0:0,LPE 18:1,CP,Glycerophospholipids,Glycerophosphoethanolamines,LPE,HMDB0011475,CHEBI:75168,,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O,"InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1",,,C23H46NO7P,[M],mxp2943-sc ,[M+H]+,480.3084684,Calculated +LPE 18:2/0:0,LPE 18:2,CP,Glycerophospholipids,Glycerophosphoethanolamines,LPE,HMDB0011507,CHEBI:83058,,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O,"InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1",,,C23H44NO7P,[M],mxp0298-sc ,[M+H]+,478.2928184,Calculated +LPE 20:4/0:0,LPE 20:4,CP,Glycerophospholipids,Glycerophosphoethanolamines,LPE,HMDB0011517,CHEBI:64395,,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCCN)O,"InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,12-13,15-16,24,27H,2-5,8,11,14,17-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1",,,C25H44NO7P,[M],mxp0301-sc ,[M+H]+,502.2928184,Calculated +LPE 22:6/0:0,LPE 22:6,CP,Glycerophospholipids,Glycerophosphoethanolamines,LPE,HMDB0011526,CHEBI:72747,,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCCN)O,"InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m1/s1",,,C27H44NO7P,[M],mxp0303-sc ,[M+H]+,526.2928184,Calculated +MG 18:0,MG 18:0,CP,Glycerolipids,Monoradylglycerols,MAG,HMDB0011131,CHEBI:75550,,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1",,,C21H42O4,[M],mxp0512-sc ,[M+Na]+,381.2975314,Calculated +PC 24:0,PC 24:0,CP,Glycerophospholipids,Glycerophosphocholines,PC,,,512874,C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC |&1:12|,,IJFVSSZAOYLHEE-SSEXGKCCSA-N,,C32H64NO8P,[M],mxp2953-sc ,[M+H]+,622.4442334,Calculated +PC 28:0,PC 28:0,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0007866,CHEBI:45240,,CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,"InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1",,,C36H72NO8P,[M],mxp2955-sc ,[M+H]+,678.5068334,Calculated +PC 30:0,PC 30:0,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0007869,CHEBI:75062,,CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1",,,C38H76NO8P,[M],mxp2956-sc ,[M+H]+,706.5381334,Calculated +PC 30:1,PC 33:1,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0007870,CHEBI:84578,,CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C38H74NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h16,18,36H,6-15,17,19-35H2,1-5H3/b18-16-/t36-/m1/s1",,,C38H74NO8P,[M],mxp2959-sc ,[M+H]+,704.5224834,Calculated +PC 32:0,PC 32:0,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0007871,CHEBI:86090,,CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1",,,C40H80NO8P,[M],mxp2957-sc ,[M+H]+,734.5694334,Calculated +PC 32:1,PC 32:1,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0007873,CHEBI:84808,,CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h19-20,38H,6-18,21-37H2,1-5H3/b20-19-/t38-/m1/s1",,,C40H78NO8P,[M],mxp2958-sc ,[M+H]+,732.5537834,Calculated +PC 32:2,PC 32:2,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0007874,CHEBI:86094,,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h14,16,19-20,38H,6-13,15,17-18,21-37H2,1-5H3/b16-14-,20-19-/t38-/m1/s1",,,C40H76NO8P,[M],mxp0310-sc ,[M+H]+,730.5381334,Calculated +PC 34:0,PC 34:0,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0007970,CHEBI:73000,,CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1",,,C42H84NO8P,[M],mxp2960-sc ,[M+H]+,762.6007334,Calculated +PC 34:1,PC 34:1,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0007972,CHEBI:73001,,CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1",,,C42H82NO8P,[M],mxp2961-sc ,[M+H]+,760.5850834,Calculated +PC 34:2,PC 34:2,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0007973,CHEBI:73002,,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1",,,C42H80NO8P,[M],mxp2962-sc ,[M+H]+,758.5694334,Calculated +PC 34:3,PC 34:3,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0008006,CHEBI:84567,,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16-17,19-21,40H,6-13,15,18,22-39H2,1-5H3/b16-14-,19-17-,21-20-/t40-/m1/s1",,,C42H78NO8P,[M],mxp0315-sc ,[M+H]+,756.5537834,Calculated +PC 34:4,PC 34:4,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0007883,CHEBI:86102,,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h14,16,19-20,22-23,27,29,40H,6-13,15,17-18,21,24-26,28,30-39H2,1-5H3/b16-14-,20-19-,23-22-,29-27-/t40-/m1/s1",,,C42H76NO8P,[M],mxp0314-sc ,[M+H]+,754.5381334,Calculated +PC 36:1,PC 36:1,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0008038,CHEBI:75034,,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,"InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/b23-21-/t42-/m1/s1",,,C44H86NO8P,[M],mxp2964-sc ,[M+H]+,788.6163834,Calculated +PC 36:2,PC 36:2,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0008039,CHEBI:84822,,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,"InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1",,,C44H84NO8P,[M],mxp2965-sc ,[M+H]+,786.6007334,Calculated +PC 36:3,PC 36:3,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0008105,CHEBI:74670,,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,"InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,42H,6-14,16,18-19,24-41H2,1-5H3/b17-15-,22-20-,23-21-/t42-/m1/s1",,,C44H82NO8P,[M],mxp0322-sc ,[M+H]+,784.5850834,Calculated +PC 36:4,PC 36:4,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0007983,CHEBI:88990,,CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23,25,42H,6-7,9,11-13,15,17-19,22,24,26-41H2,1-5H3/b10-8-,16-14-,21-20-,25-23-/t42-/m1/s1",,,C44H80NO8P,[M],mxp2966-sc ,[M+H]+,782.5694334,Calculated +PC 38:2,PC 38:2,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0008270,,,CCCCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC,,,,C46H88NO8P,[M],mxp0330-sc ,[M+H]+,814.6320334,Calculated +PC 38:3,PC 38:3,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0008047,CHEBI:86177,,CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,44H,6-13,15,17-19,21,23-24,26,28-43H2,1-5H3/b16-14-,22-20-,27-25-/t44-/m1/s1",,,C46H86NO8P,[M],mxp0329-sc ,[M+H]+,812.6163834,Calculated +PC 38:4,PC 38:4,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0008048,CHEBI:74965,,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1",,,C46H84NO8P,[M],mxp2967-sc ,[M+H]+,810.6007334,Calculated +PC 38:6,PC 38:6,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0007991,CHEBI:74963,,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33-/t44-/m1/s1",,,C46H80NO8P,[M],mxp0326-sc ,[M+H]+,806.5694334,Calculated +PC 40:10,PC 40:10,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0008511,,,CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC,,,,C48H76NO8P,[M],mxp0332-sc ,[M+H]+,826.5381334,Calculated +PC 40:6,PC 40:6,CP,Glycerophospholipids,Glycerophosphocholines,PC,HMDB0008057,CHEBI:84829,,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35-/t46-/m1/s1",,,C48H84NO8P,[M],mxp0334-sc ,[M+H]+,834.6007334,Calculated +PC O-34:1,PC O-34:1,CP,Glycerophospholipids,Glycerophosphocholines,O-PC,HMDB0011208,,,CCCCCCCCCCCCCCCCCC(=O)O[C@]([H])(CO\C=C/CCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C,,,,C42H84NO7P,[M],mxp2971-sc ,[M+H]+,746.6058184,Calculated +PC O-34:2,PC O-34:2,CP,Glycerophospholipids,Glycerophosphocholines,O-PC,HMDB0011210,CHEBI:86232,,CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,34,37,41H,6-19,21,23-33,35-36,38-40H2,1-5H3/b22-20-,37-34-/t41-/m1/s1",,,C42H82NO7P,[M],mxp2972-sc ,[M+H]+,744.5901684,Calculated +PC O-34:3,PC O-34:3,CP,Glycerophospholipids,Glycerophosphocholines,O-PC,HMDB0011211,CHEBI:84557,,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,34,37,41H,6-13,15,17-19,21,23-33,35-36,38-40H2,1-5H3/b16-14-,22-20-,37-34-/t41-/m1/s1",,,C42H80NO7P,[M],mxp2973-sc ,[M+H]+,742.5745184,Calculated +PC O-34:5,PC O-34:5,CP,Glycerophospholipids,Glycerophosphocholines,O-PC,HMDB0011214,CHEBI:89980,,CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C42H76NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,34,37,41H,6-7,9,11-13,15,17-19,21,23-24,26,28-33,35-36,38-40H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,37-34-/t41-/m1/s1",,,C42H76NO7P,[M],mxp2975-sc ,[M+H]+,738.5432184,Calculated +PC O-36:3,PC O-36:3,CP,Glycerophospholipids,Glycerophosphocholines,O-PC,HMDB0011244,CHEBI:84555,,CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,"InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,36,39,43H,6-14,16,18-20,22,24-35,37-38,40-42H2,1-5H3/b17-15-,23-21-,39-36-/t43-/m1/s1",,,C44H84NO7P,[M],mxp2976-sc ,[M+H]+,770.6058184,Calculated +PC O-36:5,PC O-36:5,CP,Glycerophospholipids,Glycerophosphocholines,O-PC,HMDB0011221,CHEBI:89990,,CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,36,39,43H,6-7,9,11-13,15,17-19,21,23,26-35,37-38,40-42H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,39-36-/t43-/m1/s1",,,C44H80NO7P,[M],mxp2978-sc ,[M+H]+,766.5745184,Calculated +PC O-38:6,PC O-38:6,CP,Glycerophospholipids,Glycerophosphocholines,O-PC,HMDB0011319,CHEBI:89465,,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO/C=C\CCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,25,27,31,33,38,41,45H,6-13,15,17-19,24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,23-21-,27-25-,33-31-,41-38-/t45-/m1/s1",,,C46H82NO7P,[M],mxp2979-sc ,[M+H]+,792.5901684,Calculated +PC O-38:7,PC O-38:7,CP,Glycerophospholipids,Glycerophosphocholines,O-PC,HMDB0011229,CHEBI:133636,,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,38,41,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33-,41-38-/t45-/m1/s1",,,C46H80NO7P,[M],mxp2980-sc ,[M+H]+,790.5745184,Calculated +PE 34:1,PE 34:1,CP,Glycerophospholipids,Glycerophosphoethanolamines,PE,HMDB0008927,CHEBI:73007,,CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,"InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1",,,C39H76NO8P,[M],mxp2988-sc ,[M+H]+,718.5381334,Calculated +PE 34:2,PE 34:2,CP,Glycerophospholipids,Glycerophosphoethanolamines,PE,HMDB0008928,CHEBI:73008,,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,"InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1",,,C39H74NO8P,[M],mxp0370-sc ,[M+H]+,716.5224834,Calculated +PE 36:0,PE 36:0,CP,Glycerophospholipids,Glycerophosphoethanolamines,PE,HMDB0008991,CHEBI:47766,,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,"InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1",,,C41H82NO8P,[M],mxp0377-sc ,[M+H]+,748.5850834,Calculated +PE 36:1,PE 36:1,CP,Glycerophospholipids,Glycerophosphoethanolamines,PE,HMDB0008993,CHEBI:75038,,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC,"InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38,42H2,1-2H3,(H,45,46)/b20-18-/t39-/m1/s1",,,C41H80NO8P,[M],mxp2989-sc ,[M+H]+,746.5694334,Calculated +PE 36:2,PE 36:2,CP,Glycerophospholipids,Glycerophosphoethanolamines,PE,HMDB0008994,CHEBI:133599,,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,"InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39H,3-11,13,15-17,19,21-38,42H2,1-2H3,(H,45,46)/b14-12-,20-18-/t39-/m1/s1",,,C41H78NO8P,[M],mxp2990-sc ,[M+H]+,744.5537834,Calculated +PE 36:3,PE 36:3,CP,Glycerophospholipids,Glycerophosphoethanolamines,PE,HMDB0009060,CHEBI:84543,,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",,,C41H76NO8P,[M],mxp0374-sc ,[M+H]+,742.5381334,Calculated +PE 36:4,PE 36:4,CP,Glycerophospholipids,Glycerophosphoethanolamines,PE,HMDB0008937,CHEBI:73009,,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,"InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,39H,3-10,12,14-16,19,21,23-25,27,29-38,42H2,1-2H3,(H,45,46)/b13-11-,18-17-,22-20-,28-26-/t39-/m1/s1",,,C41H74NO8P,[M],mxp0373-sc ,[M+H]+,740.5224834,Calculated +PE 38:4,PE 38:4,CP,Glycerophospholipids,Glycerophosphoethanolamines,PE,HMDB0009003,CHEBI:78268,,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,"InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41H,3-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,24-22-,30-28-/t41-/m1/s1",,,C43H78NO8P,[M],mxp0380-sc ,[M+H]+,768.5537834,Calculated +PE 38:5,PE 38:5,CP,Glycerophospholipids,Glycerophosphoethanolamines,PE,HMDB0009069,CHEBI:75169,,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,"InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,41H,3-10,12,14-16,20,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,21-18-,24-22-,30-28-/t41-/m1/s1",,,C43H76NO8P,[M],mxp0379-sc ,[M+H]+,766.5381334,Calculated +PE 38:6,PE 38:6,CP,Glycerophospholipids,Glycerophosphoethanolamines,PE,HMDB0009102,,,[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC,,,,C43H74NO8P,[M],mxp0378-sc ,[M+H]+,764.5224834,Calculated +PE 40:6,PE 40:6,CP,Glycerophospholipids,Glycerophosphoethanolamines,PE,HMDB0009012,CHEBI:79109,,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,"InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t43-/m1/s1",,,C45H78NO8P,[M],mxp0382-sc ,[M+H]+,792.5537834,Calculated +PE O-34:2,PE O-34:2,CP,Glycerophospholipids,Glycerophosphoethanolamines,O-PE,HMDB0008952,,,[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC,,,,C39H76NO7P,[M],mxp2992-sc ,[M+H]+,702.5432184,Calculated +PE O-34:3,PE O-34:3,CP,Glycerophospholipids,Glycerophosphoethanolamines,O-PE,HMDB0011343,CHEBI:84532,,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)(O)OCCN,"InChI=1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,34,38H,3-10,12,14-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b13-11-,19-17-,34-31-/t38-/m1/s1",,,C39H74NO7P,[M],mxp2993-sc ,[M+H]+,700.5275684,Calculated +PE O-36:4,PE O-36:4,CP,Glycerophospholipids,Glycerophosphoethanolamines,O-PE,HMDB0011442,,,[H][C@@](CO\C=C/CCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC,,,,C41H76NO7P,[M],mxp2995-sc ,[M+H]+,726.5432184,Calculated +PE O-36:5,PE O-36:5,CP,Glycerophospholipids,Glycerophosphoethanolamines,O-PE,HMDB0011410,,,[H][C@@](CO\C=C/CCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC,,,,C41H74NO7P,[M],mxp2996-sc ,[M+H]+,724.5275684,Calculated +PE O-38:3,PE O-38:3,CP,Glycerophospholipids,Glycerophosphoethanolamines,O-PE,HMDB0011384,CHEBI:90484,,CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,"InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,35,38,42H,3-10,12,14-16,18,20-21,23,25-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,24-22-,38-35-/t42-/m1/s1",,,C43H82NO7P,[M],mxp2997-sc ,[M+H]+,756.5901684,Calculated +PE O-38:6,PE O-38:6,CP,Glycerophospholipids,Glycerophosphoethanolamines,O-PE,HMDB0011387,,,[H][C@@](CO\C=C/CCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC,,,,C43H76NO7P,[M],mxp2998-sc ,[M+H]+,750.5432184,Calculated +PE O-38:7,PE O-38:7,CP,Glycerophospholipids,Glycerophosphoethanolamines,O-PE,HMDB0011420,,,[H][C@@](CO\C=C/CCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC,,,,C43H74NO7P,[M],mxp2999-sc ,[M+H]+,748.5275684,Calculated +Piperine,Piperine,CP,Alkaloids,Alkaloids,Other alkaloids,HMDB0029377,CHEBI:28821,638024,O=C(/C=C/C=C/c1cc2OCOc2cc1)N1CCCCC1,"InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",MXXWOMGUGJBKIW-YPCIICBESA-N,,C17H19NO3,[M],mxp1276 ,[M+H]+,286.1437704,Calculated +SM 32:1;O2,SM 32:1;O2,CP,Sphingolipids,Sphingomyelins,SM,HMDB0012097,CHEBI:64486,11433862,"C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](NC(=O)CCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC |&1:12,29|","InChI=1S/C37H75N2O6P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h28,30,35-36,40H,6-27,29,31-34H2,1-5H3,(H-,38,41,42,43)/b30-28+/t35-,36+/m0/s1",KYICBZWZQPCUMO-PSALXKTOSA-N,,C37H75N2O6P,[M],mxp3015-sc ,[M+H]+,675.5435524,Calculated +SM 34:1;O2,SM 34:1;O2,CP,Sphingolipids,Sphingomyelins,SM,HMDB0010169,CHEBI:78646,9939941,"C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](NC(=O)CCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC |&1:12,31|","InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1",RWKUXQNLWDTSLO-GWQJGLRPSA-N,,C39H79N2O6P,[M],mxp3018-sc ,[M+H]+,703.5748524,Calculated +SM 34:2;O2,SM 34:2;O2,CP,Sphingolipids,Sphingomyelins,SM,HMDB0013464,,,"C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](NC(=O)CCCCCCC/C=C\CCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC |&1:12,31|",,,,C39H77N2O6P,[M],mxp3016-sc ,[M+H]+,701.5592024,Calculated +SM 36:1;O2,SM 36:1;O2,CP,Sphingolipids,Sphingomyelins,SM,HMDB0001348,CHEBI:83358,6453725,"C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC |&1:12,33|","InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1",LKQLRGMMMAHREN-YJFXYUILSA-N,,C41H83N2O6P,[M],mxp3017-sc ,[M+H]+,731.6061524,Calculated +SM 36:2;O2,SM 36:2;O2,CP,Sphingolipids,Sphingomyelins,SM,HMDB0012101,CHEBI:84487,,"C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC |&1:12,33|","InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-20-,34-32+/t39-,40+/m0/s1",,,C41H81N2O6P,[M],mxp0481-sc ,[M+H]+,729.5905024,Calculated +SM 38:1;O2,SM 38:1;O2,CP,Sphingolipids,Sphingomyelins,SM,HMDB0012102,CHEBI:83359,44260124,"C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC |&1:12,35|","InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+/t41-,42+/m0/s1",AADLTHQNYQJHQV-SVLGDMRNSA-N,,C43H87N2O6P,[M],mxp0483-sc ,[M+H]+,759.6374524,Calculated +SM 40:1;O2,SM 40:1;O2,CP,Sphingolipids,Sphingomyelins,SM,HMDB0012103,CHEBI:74532,44260125,"C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC |&1:12,37|","InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m0/s1",FJJANLYCZUNFSE-TWKUQIQBSA-N,,C45H91N2O6P,[M],mxp0485-sc ,[M+H]+,787.6687524,Calculated +SM 40:2;O2,SM 40:2;O2,CP,Sphingolipids,Sphingomyelins,SM,HMDB0012104,CHEBI:74533,,"C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC |&1:12,37|","InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,36,38,43-44,48H,6-19,22-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b21-20-,38-36+/t43-,44+/m0/s1",,,C45H89N2O6P,[M],mxp0484-sc ,[M+H]+,785.6531024,Calculated +SM 42:1;O2,SM 42:1;O2,CP,Sphingolipids,Sphingomyelins,SM,HMDB0011697,CHEBI:83360,44260127,"C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC |&1:12,39|","InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b40-38+/t45-,46+/m0/s1",QEDPUVGSSDPBMD-XTAIVQBESA-N,,C47H95N2O6P,[M],mxp3019-sc ,[M+H]+,815.7000524,Calculated +SM 42:2;O2,SM 42:2;O2,CP,Sphingolipids,Sphingomyelins,SM,HMDB0012107,CHEBI:74535,,"C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC |&1:12,39|","InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b21-20-,40-38+/t45-,46+/m0/s1",,,C47H93N2O6P,[M],mxp3020-sc ,[M+H]+,813.6844024,Calculated +TG 41:0,TG 41:0,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0072022,,,[H][C@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,,,,C44H84O6,[M],mxp2186-sc ,[M+NH4]+,726.6606154,Calculated +TG 42:0,TG 42:0,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0072780,,,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,,,,C45H86O6,[M],mxp3027-sc ,[M+NH4]+,740.6762654,Calculated +TG 43:0,TG 43:0,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042062,,,CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,,,,C46H88O6,[M],mxp0586-sc ,[M+NH4]+,754.6919154,Calculated +TG 43:1,TG 43:1,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042098,,,CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCC,,,,C46H86O6,[M],mxp0585-sc ,[M+NH4]+,752.6762654,Calculated +TG 43:2,TG 43:2,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0043169,,,CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCC,,,,C46H84O6,[M],mxp0584-sc ,[M+NH4]+,750.6606154,Calculated +TG 44:0,TG 44:0,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042063,,,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,,,,C47H90O6,[M],mxp0532-sc ,[M+NH4]+,768.7075654,Calculated +TG 44:1,TG 44:1,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042301,,,[H]C(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC,,,,C47H88O6,[M],mxp0531-sc ,[M+NH4]+,766.6919154,Calculated +TG 44:2,TG 44:2,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042279,,,[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCC,,,,C47H86O6,[M],mxp0530-sc ,[M+NH4]+,764.6762654,Calculated +TG 45:0,TG 45:0,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042093,,,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,,,,C48H92O6,[M],mxp3028-sc ,[M+NH4]+,782.7232154,Calculated +TG 45:1,TG 45:1,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042099,,,CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC,,,,C48H90O6,[M],mxp0588-sc ,[M+NH4]+,780.7075654,Calculated +TG 45:2,TG 45:2,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0043170,,,CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCC,,,,C48H88O6,[M],mxp0587-sc ,[M+NH4]+,778.6919154,Calculated +TG 46:0,TG 46:0,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0010411,,,[H]C(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,,,,C49H94O6,[M],mxp0537-sc ,[M+NH4]+,796.7388654,Calculated +TG 46:1,TG 46:1,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0010412,,,[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCC,,,,C49H92O6,[M],mxp0536-sc ,[M+NH4]+,794.7232154,Calculated +TG 46:2,TG 46:2,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0010419,,,[H]C(COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCC,,,,C49H90O6,[M],mxp0535-sc ,[M+NH4]+,792.7075654,Calculated +TG 46:3,TG 46:3,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042751,,,[H]C(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC,,,,C49H88O6,[M],mxp0534-sc ,[M+NH4]+,790.6919154,Calculated +TG 46:4,TG 46:4,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042548,,,[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC,,,,C49H86O6,[M],mxp0533-sc ,[M+NH4]+,788.6762654,Calculated +TG 47:0,TG 47:0,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042094,,,CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,,,,C50H96O6,[M],mxp0592-sc ,[M+NH4]+,810.7545154,Calculated +TG 47:1,TG 47:1,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042100,,,CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCC,,,,C50H94O6,[M],mxp0591-sc ,[M+NH4]+,808.7388654,Calculated +TG 47:2,TG 47:2,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042076,,,CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCC,,,,C50H92O6,[M],mxp0590-sc ,[M+NH4]+,806.7232154,Calculated +TG 48:0,TG 48:0,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005356,,,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,,,,C51H98O6,[M],mxp3029-sc ,[M+NH4]+,824.7701654,Calculated +TG 48:1,TG 48:1,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005359,,,CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC,,,,C51H96O6,[M],mxp3030-sc ,[M+NH4]+,822.7545154,Calculated +TG 48:2,TG 48:2,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005376,CHEBI:89765,,CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,"InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,21-22,24,48H,4-18,20,23,25-47H2,1-3H3/b22-19-,24-21-/t48-/m0/s1",,,C51H94O6,[M],mxp0541-sc ,[M+NH4]+,820.7388654,Calculated +TG 48:3,TG 48:3,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005432,,,CCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC,,,,C51H92O6,[M],mxp3031-sc ,[M+NH4]+,818.7232154,Calculated +TG 48:4,TG 48:4,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042811,,,[H]C(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC,,,,C51H90O6,[M],mxp0539-sc ,[M+NH4]+,816.7075654,Calculated +TG 48:5,TG 48:5,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042789,,,[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC,,,,C51H88O6,[M],mxp0538-sc ,[M+NH4]+,814.6919154,Calculated +TG 49:0,TG 49:0,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042095,,,CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,,,,C52H100O6,[M],mxp0596-sc ,[M+NH4]+,838.7858154,Calculated +TG 49:1,TG 49:1,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0011705,,,[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC,,,,C52H98O6,[M],mxp0595-sc ,[M+NH4]+,836.7701654,Calculated +TG 49:2,TG 49:2,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0011706,,,[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC,,,,C52H96O6,[M],mxp0594-sc ,[M+NH4]+,834.7545154,Calculated +TG 49:3,TG 49:3,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042103,,,CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC,,,,C52H94O6,[M],mxp0593-sc ,[M+NH4]+,832.7388654,Calculated +TG 50:0,TG 50:0,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005357,,,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,,,,C53H102O6,[M],mxp0550-sc ,[M+NH4]+,852.8014654,Calculated +TG 50:1,TG 50:1,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005360,CHEBI:89759,,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,"InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-/t50-/m1/s1",,,C53H100O6,[M],mxp3032-sc ,[M+NH4]+,850.7858154,Calculated +TG 50:2,TG 50:2,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005377,CHEBI:109455,,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,"InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h21,24-26,50H,4-20,22-23,27-49H2,1-3H3/b24-21-,26-25-/t50-/m1/s1",,,C53H98O6,[M],mxp0548-sc ,[M+NH4]+,848.7701654,Calculated +TG 50:3,TG 50:3,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005433,CHEBI:90051,,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,"InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h20-21,23-26,50H,4-19,22,27-49H2,1-3H3/b23-20-,24-21-,26-25-/t50-/m1/s1",,,C53H96O6,[M],mxp0547-sc ,[M+NH4]+,846.7545154,Calculated +TG 50:5,TG 50:5,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0010471,,,[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCC,,,,C53H92O6,[M],mxp0545-sc ,[M+NH4]+,842.7232154,Calculated +TG 50:6,TG 50:6,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0010497,,,[H]C(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCC,,,,C53H90O6,[M],mxp0544-sc ,[M+NH4]+,840.7075654,Calculated +TG 51:0,TG 51:0,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0031106,,,,,,,C54H104O6,[M],mxp3033-sc ,[M+NH4]+,866.8171154,Calculated +TG 51:1,TG 51:1,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042104,,,CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC,,,,C54H102O6,[M],mxp0599-sc ,[M+NH4]+,864.8014654,Calculated +TG 51:2,TG 51:2,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005362,CHEBI:89758,,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,"InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,25-26,50H,4-15,17-18,20-24,27-49H2,1-3H3/b19-16-,26-25-/t50-/m1/s1",,,C54H100O6,[M],mxp0598-sc ,[M+NH4]+,862.7858154,Calculated +TG 51:3,TG 51:3,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0011701,,,[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC,,,,C54H98O6,[M],mxp0597-sc ,[M+NH4]+,860.7701654,Calculated +TG 52:0,TG 52:0,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005365,CHEBI:109896,,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,"InChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3/t52-/m1/s1",,,C55H106O6,[M],mxp0558-sc ,[M+NH4]+,880.8327654,Calculated +TG 52:1,TG 52:1,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005367,CHEBI:89755,,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,"InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,52H,4-24,26,28-51H2,1-3H3/b27-25-/t52-/m1/s1",,,C55H104O6,[M],mxp0557-sc ,[M+NH4]+,878.8171154,Calculated +TG 52:2,TG 52:2,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005369,CHEBI:89754,,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,"InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,52H,4-15,17-18,20-24,26,28-51H2,1-3H3/b19-16-,27-25-/t52-/m1/s1",,,C55H102O6,[M],mxp3034-sc ,[M+NH4]+,876.8014654,Calculated +TG 52:3,TG 52:3,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005384,CHEBI:89779,,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,"InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,52H,4-15,17-18,20-24,29-51H2,1-3H3/b19-16-,27-25-,28-26-/t52-/m1/s1",,,C55H100O6,[M],mxp0555-sc ,[M+NH4]+,874.7858154,Calculated +TG 52:4,TG 52:4,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005363,CHEBI:89756,,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,"InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h16,19,25-26,28,31,36,39,52H,4-15,17-18,20-24,27,29-30,32-35,37-38,40-51H2,1-3H3/b19-16-,26-25-,31-28-,39-36-/t52-/m1/s1",,,C55H98O6,[M],mxp3035-sc ,[M+NH4]+,872.7701654,Calculated +TG 52:6,TG 52:6,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005436,,,CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC,,,,C55H94O6,[M],mxp0552-sc ,[M+NH4]+,868.7388654,Calculated +TG 52:7,TG 52:7,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0010517,,,[H][C@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC,,,,C55H92O6,[M],mxp0551-sc ,[M+NH4]+,866.7232154,Calculated +TG 53:2,TG 53:2,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042196,,,CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC,,,,C56H104O6,[M],mxp0602-sc ,[M+NH4]+,890.8171154,Calculated +TG 53:3,TG 53:3,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0043058,,,CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC,,,,C56H102O6,[M],mxp0601-sc ,[M+NH4]+,888.8014654,Calculated +TG 54:0,TG 54:0,CP,Glycerolipids,Triradylglycerols,TAG,,,,,,,,C57H110O6,[M],mxp3036-sc ,[M+NH4]+,908.8640654,Calculated +TG 54:1,TG 54:1,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005395,,,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,,,,C57H108O6,[M],mxp0568-sc ,[M+NH4]+,906.8484154,Calculated +TG 54:2,TG 54:2,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005403,CHEBI:89970,,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,"InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,54H,4-24,26,29,31-53H2,1-3H3/b28-25-,30-27-/t54-/m0/s1",,,C57H106O6,[M],mxp0567-sc ,[M+NH4]+,904.8327654,Calculated +TG 54:3,TG 54:3,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005405,CHEBI:89971,,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,"InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,27-28,30,54H,4-15,17-18,20-24,26,29,31-53H2,1-3H3/b19-16-,28-25-,30-27-/t54-/m0/s1",,,C57H104O6,[M],mxp3037-sc ,[M+NH4]+,902.8171154,Calculated +TG 54:4,TG 54:4,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005370,CHEBI:89772,,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,"InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,25,27,30,32,38,41,54H,4-15,17-18,20-24,26,28-29,31,33-37,39-40,42-53H2,1-3H3/b19-16-,27-25-,32-30-,41-38-/t54-/m1/s1",,,C57H102O6,[M],mxp0565-sc ,[M+NH4]+,900.8014654,Calculated +TG 54:5,TG 54:5,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005385,CHEBI:89775,,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,"InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,25-27,29-30,32,38,41,54H,4-15,17-18,20-24,28,31,33-37,39-40,42-53H2,1-3H3/b19-16-,27-25-,29-26-,32-30-,41-38-/t54-/m1/s1",,,C57H100O6,[M],mxp3038-sc ,[M+NH4]+,898.7858154,Calculated +TG 54:8,TG 54:8,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0010518,,,[H]C(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC,,,,C57H94O6,[M],mxp0561-sc ,[M+NH4]+,892.7388654,Calculated +TG 54:9,TG 54:9,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0010498,CHEBI:138346,,C(C(OC(*)=O)COC(=O)*)OC(=O)*,,,,C57H92O6,[M],mxp3040-sc ,[M+NH4]+,890.7232154,Calculated +TG 55:2,TG 55:2,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042226,,,CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC,,,,C58H108O6,[M],mxp0604-sc ,[M+NH4]+,918.8484154,Calculated +TG 55:3,TG 55:3,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0042466,,,CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC,,,,C58H106O6,[M],mxp0603-sc ,[M+NH4]+,916.8327654,Calculated +TG 56:1,TG 56:1,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005396,,,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,,,,C59H112O6,[M],mxp0578-sc ,[M+NH4]+,934.8797154,Calculated +TG 56:10,TG 56:10,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0010513,,,[H]C(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC,,,,C59H94O6,[M],mxp0569-sc ,[M+NH4]+,916.7388654,Calculated +TG 56:2,TG 56:2,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005404,,,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC,,,,C59H110O6,[M],mxp0577-sc ,[M+NH4]+,932.8640654,Calculated +TG 56:3,TG 56:3,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005410,,,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC,,,,C59H108O6,[M],mxp0576-sc ,[M+NH4]+,930.8484154,Calculated +TG 56:4,TG 56:4,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005398,,,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC,,,,C59H106O6,[M],mxp0575-sc ,[M+NH4]+,928.8327654,Calculated +TG 56:5,TG 56:5,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005406,,,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC,,,,C59H104O6,[M],mxp0574-sc ,[M+NH4]+,926.8171154,Calculated +TG 56:6,TG 56:6,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005456,CHEBI:90042,,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,"InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16,19,25-28,30-32,34,40,43,56H,4-15,17-18,20-24,29,33,35-39,41-42,44-55H2,1-3H3/b19-16-,28-25-,30-26-,31-27-,34-32-,43-40-/t56-/m1/s1",,,C59H102O6,[M],mxp0573-sc ,[M+NH4]+,924.8014654,Calculated +TG 56:7,TG 56:7,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005462,,,CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC,,,,C59H100O6,[M],mxp0572-sc ,[M+NH4]+,922.7858154,Calculated +TG 56:8,TG 56:8,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005392,,,CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC,,,,C59H98O6,[M],mxp0571-sc ,[M+NH4]+,920.7701654,Calculated +TG 56:9,TG 56:9,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005448,,,CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC,,,,C59H96O6,[M],mxp0570-sc ,[M+NH4]+,918.7545154,Calculated +TG 58:10,TG 58:10,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005476,,,CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC,,,,C61H98O6,[M],mxp0581-sc ,[M+NH4]+,944.7701654,Calculated +TG 58:11,TG 58:11,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0010531,,,[H][C@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC,,,,C61H96O6,[M],mxp0580-sc ,[M+NH4]+,942.7545154,Calculated +TG 58:6,TG 58:6,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005458,,,CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC,,,,C61H106O6,[M],mxp1188-sc ,[M+NH4]+,952.8327654,Calculated +TG 58:7,TG 58:7,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005471,,,CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC,,,,C61H104O6,[M],mxp1189-sc ,[M+NH4]+,950.8171154,Calculated +TG 58:8,TG 58:8,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005413,,,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC,,,,C61H102O6,[M],mxp1187-sc ,[M+NH4]+,948.8014654,Calculated +TG 58:9,TG 58:9,CP,Glycerolipids,Triradylglycerols,TAG,HMDB0005463,,,CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC,,,,C61H100O6,[M],mxp0582-sc ,[M+NH4]+,946.7858154,Calculated +1-methylhistidine,1-Methylhistidine,HN,Organic acids,Amino acids and peptides,Amino acids,HMDB0000001,CHEBI:70958,92105,C[n]1cc(C[C@@H](N)C(O)=O)[n]c1 |&1:5|,"InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)",BRMWTNUJHUMWMS-LURJTMIESA-N,,C7H11N3O2,[M],mxp0696 ,[M-H]-,168.0778506,Calculated +1-methylurate,1-Methyluric acid,HN,Nucleic acids,Purines,Xanthines,HMDB0003099,CHEBI:68441,69726,CN1C(=O)C2NC(=O)NC=2NC1=O,"InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)",QFDRTQONISXGJA-UHFFFAOYSA-N,,C6H6N4O3,[M],mxp1249 ,[M-H]-,181.0367146,Calculated +1-methylxanthine,1-Methylxanthine,HN,Nucleic acids,Purines,Xanthines,HMDB0010738,CHEBI:68444,80220,CN1C(=O)Nc2[n]c[nH]c2C1=O,"InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)",MVOYJPOZRLFTCP-UHFFFAOYSA-N,,C6H6N4O2,[M],mxp1220 ,[M-H]-,165.0417996,Calculated +2-aminoadipate,Aminoadipic acid,HN,Fatty Acyls,Fatty acids,Dicarboxylic acids,HMDB0000510,CHEBI:37023,,NC(CCCC(O)=O)C(O)=O,"InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1",,,C6H11NO4,[M],mxp0004 ,[M-H]-,160.0615326,Calculated +2-aminobutyrate,2-Aminobutyric acid,HN,Fatty Acyls,Fatty acids,Amino FA,HMDB0000650,CHEBI:35619,,CC[C@@H](C(=O)O)N,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",,,C4H9NO2,[M],mxp1221 ,[M-H]-,102.0560526,Calculated +2-aminoheptanoate,2-Aminoheptanoic acid,HN,Fatty Acyls,Fatty acids,Amino FA,HMDB0094649,CHEBI:64304,227939,CCCCCC(N)C(O)=O,"InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)",RDFMDVXONNIGBC-UHFFFAOYSA-N,,C7H15NO2,[M],mxp1294 ,[M-H]-,144.1030026,Calculated +2-hydroxy-3-methylbutyrate/hydroxyisovalerate,2-Hydroxyvaleric and or 2-Hydroxyisovaleric acid,HN,Fatty Acyls,Fatty acids,Hydroxy FA,HMDB0000407,CHEBI:46415,853180,CC(C)[C@@H](O)C(O)=O |&1:3|,"InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m1/s1",NGEWQZIDQIYUNV-BYPYZUCNSA-N,,C5H10O3,[M],"mxp0769 ,mxp0828 ",[M-H]-,117.0557186,Calculated +2-hydroxy-3-methylpentanoate/hydroxyisocaproate,2-Hydroxycaproic and or 2-Hydroxyisocaproic acid,HN,Fatty Acyls,Fatty acids,Hydroxy FA,HMDB0000317,CHEBI:89228,10796774,"C[C@@H](CC)[C@H](O)C(O)=O |&1:1,4|","InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5-/m1/s1",RILPIWOPNGRASR-RFZPGFLSSA-N,,C6H12O3,[M],"mxp0757 ,mxp1451 ",[M-H]-,131.0713686,Calculated +2-hydroxyglutarate,2-Hydroxyglutaric acid,HN,Fatty Acyls,Fatty acids,Hydroxy FA,HMDB0000694,CHEBI:32796,439939,OC(=O)CC[C@@H](O)C(O)=O |&1:5|,"InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1",HWXBTNAVRSUOJR-VKHMYHEASA-N,,C5H8O5,[M],mxp0108 ,[M-H]-,147.0298986,Calculated +3-methyladipate/pimelate,3-Methyladipic and or Pimelic acid,HN,Fatty Acyls,Fatty acids,Dicarboxylic acids,HMDB0000555,CHEBI:68503,6999745,C[C@@H](CC(O)=O)CCC(O)=O |&1:1|,"InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)",SYEOWUNSTUDKGM-YFKPBYRVSA-N,,C7H12O4,[M],"mxp0102 ,mxp0845 ",[M-H]-,159.0662836,Calculated +3-methylxanthine,3-Methylxanthine,HN,Nucleic acids,Purines,Xanthines,HMDB0001886,CHEBI:62207,70639,CN1c2[nH]c[n]c2C(=O)NC1=O,"InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)",GMSNIKWWOQHZGF-UHFFFAOYSA-N,,C6H6N4O2,[M],mxp0944 ,[M-H]-,165.0417996,Calculated +4-pyridoxate,4-Pyridoxic acid,HN,Organoheterocyclic compounds,Pyridines,Pyridinecarboxylic acids,HMDB0000017,CHEBI:17405,6723,Cc1[n]cc(CO)c(C(O)=O)c1O,"InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)",HXACOUQIXZGNBF-UHFFFAOYSA-N,,C8H9NO4,[M],mxp0009 ,[M-H]-,182.0458826,Calculated +7-methylxanthine,7-Methylxanthine,HN,Nucleic acids,Purines,Xanthines,HMDB0001991,CHEBI:48991,68374,C[n]1c[n]c2NC(=O)NC(=O)c12,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",PFWLFWPASULGAN-UHFFFAOYSA-N,,C6H6N4O2,[M],mxp1265 ,[M-H]-,165.0417996,Calculated +aconitate,cis-Aconitic acid,HN,Organic acids,TCA acids,TCA acids,HMDB0000072,CHEBI:32805,643757,OC(=O)/C(/CC(O)=O)=C\C(O)=O,"InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-",GTZCVFVGUGFEME-IWQZZHSRSA-N,,C6H6O6,[M],mxp0011 ,[M-H]-,173.0091636,Calculated +adipate/methylglutarate,Adipic and or Methylglutaric acid,HN,Fatty Acyls,Fatty acids,Dicarboxylic acids,HMDB0000448,CHEBI:30832,196,OC(=O)CCCCC(O)=O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",WNLRTRBMVRJNCN-UHFFFAOYSA-N,,C6H10O4,[M],"mxp0014 ,mxp0827 ",[M-H]-,145.0506336,Calculated +adonitol/arabitol,Ribitol,HN,Carbohydrates,Monosaccharides,Sugar alcohols,HMDB0000508,CHEBI:15963,6912,"O[C@@H]([C@@H](O)CO)[C@H](O)CO |&1:1,2,6|","InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-",HEBKCHPVOIAQTA-ZXFHETKHSA-N,,C5H12O5,[M],mxp0780 ,[M-H]-,151.0611986,Calculated +alpha-glycerophosphate,sn-Glycero-3-phosphate,HN,Organic acids,Organic phosphoric acids,Organic phosphoric acids,HMDB0000126,,439162,OC[C@@H](O)COP(O)(O)=O |&1:2|,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1",AWUCVROLDVIAJX-GSVOUGTGSA-N,,C3H9O6P,[M],mxp0008 ,[M-H]-,171.0064016,Calculated +alpha-hydroxybutyrate/beta-hydroxybutyrate/hydroxyisobutyrate,Hydroxybutyric and or Hydroxyisobutyric acid,HN,Fatty Acyls,Fatty acids,Hydroxy FA,HMDB0000008,CHEBI:50612,11266,CCC(O)C(O)=O,"InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1",AFENDNXGAFYKQO-UHFFFAOYSA-N,,C4H8O3,[M],"mxp0106 ,mxp0107 ",[M-H]-,103.0400686,Calculated +alpha-keto-beta-methylvalerate/alpha-ketoisocaproate,Ketocaproic and or Ketoisocaproic acid,HN,Organic acids,Keto acids,Short-chain keto acids,HMDB0000491,CHEBI:35932,47,CCC(C)C(=O)C(O)=O,"InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",JVQYSWDUAOAHFM-UHFFFAOYSA-N,,C6H10O3,[M],"mxp0778 ,mxp0813 ",[M-H]-,129.0557186,Calculated +alpha-ketoglutarate,Oxoglutaric acid,HN,Organic acids,TCA acids,TCA acids,HMDB0000208,CHEBI:30915,51,OC(=O)CCC(=O)C(O)=O,"InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)",KPGXRSRHYNQIFN-UHFFFAOYSA-N,,C5H6O5,[M],mxp0015 ,[M-H]-,145.0142486,Calculated +alpha-ketoisovalerate,Ketoisovaleric acid,HN,Fatty Acyls,Fatty acids,Branched FA,HMDB0000019,CHEBI:16530,49,CC(C)C(=O)C(O)=O,"InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)",QHKABHOOEWYVLI-UHFFFAOYSA-N,,C5H8O3,[M],mxp0699 ,[M-H]-,115.0400686,Calculated +AMP,AMP,HN,Nucleic acids,Purines,Purine rNMP,HMDB0000045,CHEBI:16027,6083,"Nc1[n]c[n]c2c1[n]c[n]2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O |&1:10,12,19,21|","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",UDMBCSSLTHHNCD-KQYNXXCUSA-N,,C10H14N5O7P,[M],mxp0016 ,[M-H]-,346.0558116,Calculated +anhydroDglucose/3-hydroxymethylglutarate,Glucosan,HN,Organoheterocyclic compounds,Oxepanes,Oxepanes,HMDB0000640,CHEBI:30997,2724705,"O[C@@H]1[C@H]2OC[C@H](O2)[C@H](O)[C@H]1O |&1:1,2,5,7,9|","InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",TWNIBLMWSKIRAT-VFUOTHLCSA-N,,C6H10O5,[M],"mxp0801 ,mxp0760 ",[M-H]-,161.0455486,Calculated +aspartate,Aspartic acid,HN,Organic acids,Amino acids and peptides,Amino acids,HMDB0000191,CHEBI:17053,5960,N[C@@H](CC(O)=O)C(O)=O |&1:1|,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",CKLJMWTZIZZHCS-REOHCLBHSA-N,,C4H7NO4,[M],mxp0122 ,[M-H]-,132.0302326,Calculated +bilirubin,Bilirubin,HN,Organoheterocyclic compounds,Tetrapyrroles,Tetrapyrroles,HMDB0000054,CHEBI:16990,5280352,CC1=C(C=C)C(=O)N/C/1=C\c1[nH]c(Cc2[nH]c(/C=C3\NC(=O)C(C)=C\3C=C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C,"InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-",BPYKTIZUTYGOLE-IFADSCNNSA-N,,C33H36N4O6,[M+X],mxp0019 ,[M-H]-,-2,Calculated +chenodeoxycholate/deoxycholate,Deoxycholic acid,HN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000626,CHEBI:28834,222528,"C[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@]21C |&1:1,7,10,11,14,16,20,22,24,26|","InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1",KXGVEGMKQFWNSR-LLQZFEROSA-N,,C24H40O4,[M],mxp0092 ,[M-H]-,391.2853836,Calculated +citrate/isocitrate,Citric and or Isocitric acid,HN,Organic acids,TCA acids,TCA acids,HMDB0000094,CHEBI:30769,311,OC(=O)C(O)(CC(O)=O)CC(O)=O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",KRKNYBCHXYNGOX-UHFFFAOYSA-N,,C6H8O7,[M],"mxp0022 ,mxp0023 ",[M-H]-,191.0197286,Calculated +CMPF,3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid,HN,Fatty Acyls,Fatty acids,Heterocyclic FA,HMDB0061112,CHEBI:41254,123979,Cc1c(c(CCC(O)=O)oc1CCC)C(O)=O,"InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)",WMCQWXZMVIETAO-UHFFFAOYSA-N,,C12H16O5,[M],mxp1133 ,[M-H]-,239.0924986,Calculated +erythronate/threonate,Erythronic and or Threonic acid,HN,Carbohydrates,Monosaccharides,Sugar acids,HMDB0000613,CHEBI:37655,2781043,"OC[C@@H](O)[C@@H](O)C(O)=O |&1:2,4|","InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1",JPIJQSOTBSSVTP-PWNYCUMCSA-N,,C4H8O5,[M],"mxp0793 ,mxp0859 ",[M-H]-,135.0298986,Calculated +fructose/glucose/galactose,Hexose,HN,Carbohydrates,Monosaccharides,Monosaccharides,HMDB0000122,CHEBI:4167,5793,"OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O |&1:2,6,8,10|","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1",WQZGKKKJIJFFOK-GASJEMHNSA-N,,C6H12O6,[M],"mxp0034 ,mxp0805 ,mxp0725 ",[M-H]-,179.0561136,Calculated +fumarate/maleate,Fumaric and or Maleic acid,HN,Organic acids,TCA acids,TCA acids,HMDB0000134,CHEBI:18012,444972,OC(=O)/C=C/C(O)=O,"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+",VZCYOOQTPOCHFL-OWOJBTEDSA-N,,C4H4O4,[M],"mxp0036 ,mxp0732 ",[M-H]-,115.0036836,Calculated +glutamate,Glutamic acid,HN,Organic acids,Amino acids and peptides,Amino acids,HMDB0000148,CHEBI:16015,33032,N[C@@H](CCC(O)=O)C(O)=O |&1:1|,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",WHUUTDBJXJRKMK-VKHMYHEASA-N,,C5H9NO4,[M],mxp0123 ,[M-H]-,146.0458826,Calculated +glycerate,Glyceric acid,HN,Carbohydrates,Monosaccharides,Sugar acids,HMDB0000139,CHEBI:33508,439194,OC[C@@H](O)C(O)=O |&1:2|,"InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)",RBNPOMFGQQGHHO-UWTATZPHSA-N,,C3H6O4,[M],mxp0723 ,[M-H]-,105.0193336,Calculated +glycocholate,Glycocholic acid,HN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000138,CHEBI:17687,10140,"C[C@@H](CCC(=O)NCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O |&1:1,11,14,15,16,18,20,22,26,29,31|","InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1",RFDAIACWWDREDC-FRVQLJSFSA-N,,C26H43NO6,[M],mxp0088 ,[M-H]-,464.3017626,Calculated +glycocholate-d4,Glycocholate-d4 [iSTD],HN,,main,,,,,,,,,C26D4H39NO6,[M],mxp0001 ,[M-H]-,468.3268706,Calculated +glycodeoxycholate/glycochenodeoxycholate,Glycocholic acid,HN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000631,CHEBI:27471,3035026,"C[C@@H](CCC(=O)NCC(O)=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@]21C |&1:1,11,14,15,18,20,24,26,28,30|","InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1",WVULKSPCQVQLCU-BUXLTGKBSA-N,,C26H43NO5,[M],"mxp0090 ,mxp0683 ",[M-H]-,448.3068476,Calculated +GMP,GMP,HN,Nucleic acids,Purines,Purine rNMP,HMDB0001397,CHEBI:17345,135398631,"NC1NC(=O)c2[n]c[n]([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2N=1 |&1:9,11,18,20|","InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",RQFCJASXJCIDSX-UUOKFMHZSA-N,,C10H14N5O8P,[M],mxp0041 ,[M-H]-,362.0507266,Calculated +guanosine,Guanosine,HN,Nucleic acids,Purines,Purine ribonucleosides,HMDB0000133,CHEBI:16750,135398635,"NC1NC(=O)c2[n]c[n]([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N=1 |&1:9,11,14,16|","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",NYHBQMYGNKIUIF-UUOKFMHZSA-N,,C10H13N5O5,[M],mxp0043 ,[M-H]-,282.0843936,Calculated +hippurate,Hippuric acid,HN,Benzenoids,Benzamides,Hippuric acids,HMDB0000714,CHEBI:18089,464,OC(=O)CNC(=O)c1ccccc1,"InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)",QIAFMBKCNZACKA-UHFFFAOYSA-N,,C9H9NO3,[M],mxp0044 ,[M-H]-,178.0509676,Calculated +hypoxanthine,Hypoxanthine,HN,Nucleic acids,Purines,Hypoxanthines,HMDB0000157,CHEBI:17368,135398638,O=C1NC=Nc2[n]c[nH]c21,"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",FDGQSTZJBFJUBT-UHFFFAOYSA-N,,C5H4N4O,[M],mxp0048 ,[M-H]-,135.0312346,Calculated +indole-3-propionate,3-Indolepropionic acid,HN,Organoheterocyclic compounds,Indolyl carboxylic acids,Indolyl carboxylic acids,HMDB0002302,CHEBI:43580,3744,OC(=O)CCc1c[nH]c2ccccc12,"InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)",GOLXRNDWAUTYKT-UHFFFAOYSA-N,,C11H11NO2,[M],mxp0098 ,[M-H]-,188.0717026,Calculated +indolelactate,Indolelactic acid,HN,Organoheterocyclic compounds,Indolyl carboxylic acids,Indolyl carboxylic acids,HMDB0000671,CHEBI:24813,676158,OC(=O)[C@@H](O)Cc1c[nH]c2ccccc21 |&1:3|,"InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)",XGILAAMKEQUXLS-SNVBAGLBSA-N,,C11H11NO3,[M],mxp0096 ,[M-H]-,204.0666176,Calculated +indoxylsulfate,Indoxyl sulfate,HN,Organoheterocyclic compounds,Indoles,Indoles,HMDB0000682,CHEBI:43355,10258,OS(=O)(=O)Oc1c[nH]c2ccccc12,"InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)",BXFFHSIDQOFMLE-UHFFFAOYSA-N,,C8H7NO4S,[M],mxp0097 ,[M-H]-,212.0023046,Calculated +inosine,Inosine,HN,Nucleic acids,Purines,Purine ribonucleosides,HMDB0000195,CHEBI:17596,135398641,"Oc1[n]c[n]c2c1[n]c[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |&1:10,12,15,17|","InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",UGQMRVRMYYASKQ-KQYNXXCUSA-N,,C10H12N4O5,[M],mxp0050 ,[M-H]-,267.0734946,Calculated +inosine-15N4,Inosine-15N4 [iSTD],HN,superc,main,subc,hmdb01,chebi,pubchem,smiles,inchi,inchikey,,C10H12[15N]4O5,[M],mxp0003 ,[M-H]-,271.0616346,Calculated +inositol,Myo-inositol,HN,Organic oxygen compounds,Alcohols and polyols,Inositols,HMDB0000211,CHEBI:17268,892,"O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O |&1:1,2,4,6,8,10|","InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-",CDAISMWEOUEBRE-GPIVLXJGSA-N,,C6H12O6,[M],mxp0109 ,[M-H]-,179.0561136,Calculated +isovalerate/valerate/methylbutyrate,Isovaleric and or Valeric and or Methylbutyric acid,HN,Fatty Acyls,Fatty acids,Branched FA,HMDB0000718,CHEBI:28484,10430,CC(C)CC(O)=O,"InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)",GWYFCOCPABKNJV-UHFFFAOYSA-N,,C5H10O2,[M],"mxp0818 ,mxp0854 ",[M-H]-,101.0608036,Calculated +lactate,Lactic acid,HN,Organic acids,Short-chain acids,Short-chain acids,HMDB0000190,CHEBI:422,107689,C[C@@H](O)C(O)=O |&1:1|,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",JVTAAEKCZFNVCJ-REOHCLBHSA-N,,C3H6O3,[M],mxp0052 ,[M-H]-,89.02441858,Calculated +malate,Malic acid,HN,Organic acids,TCA acids,TCA acids,HMDB0000156,CHEBI:30797,222656,OC(=O)[C@@H](O)CC(O)=O |&1:3|,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1",BJEPYKJPYRNKOW-REOHCLBHSA-N,,C4H6O5,[M],mxp0054 ,[M-H]-,133.0142486,Calculated +N-acetylcarnosine,N-Acetylcarnosine,HN,Organic acids,Amino acids and peptides,Hybrid peptides,HMDB0012881,CHEBI:67249,9903482,CC(=O)NCCC(=O)N[C@@H](Cc1c[n]c[nH]1)C(O)=O |&1:9|,"InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t9-/m0/s1",BKAYIFDRRZZKNF-VIFPVBQESA-N,,C11H16N4O4,[M],mxp1264 ,[M-H]-,267.1098796,Calculated +N-acetylglutamate,N-Acetylglutamic acid,HN,Organic acids,Amino acids and peptides,Amino acids,HMDB0001138,CHEBI:17533,70914,CC(=O)N[C@@H](CCC(O)=O)C(O)=O |&1:4|,"InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1",RFMMMVDNIPUKGG-YFKPBYRVSA-N,,C7H11NO5,[M],mxp0884 ,[M-H]-,188.0564476,Calculated +oxalate,Oxalic acid,HN,Fatty Acyls,Fatty acids,Dicarboxylic acids,HMDB0002329,CHEBI:16995,971,OC(=O)C(O)=O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",MUBZPKHOEPUJKR-UHFFFAOYSA-N,,C2H2O4,[M],mxp0062 ,[M-H]-,88.98803358,Calculated +pantothenate,Pantothenic acid,HN,Organic acids,Amino acids and peptides,Amino acids,HMDB0000210,CHEBI:46905,6613,CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O |&1:5|,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1",GHOKWGTUZJEAQD-ZETCQYMHSA-N,,C9H17NO5,[M],mxp0063 ,[M-H]-,218.1033976,Calculated +pseudouridine,Pseudouridine,HN,Nucleic acids,Pyrimidines,Pyrimidine ribonucleosides,HMDB0000767,CHEBI:17802,15047,"OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C1=CNC(=O)NC1=O |&1:2,4,5,7|","InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1",PTJWIQPHWPFNBW-GBNDHIKLSA-N,,C9H12N2O6,[M],mxp0833 ,[M-H]-,243.0622616,Calculated +pyruvate,Pyruvic acid,HN,Organic acids,Short-chain acids,Short-chain acids,HMDB0000243,CHEBI:32816,1060,CC(=O)C(O)=O,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",LCTONWCANYUPML-UHFFFAOYSA-N,,C3H4O3,[M],mxp0068 ,[M-H]-,87.00876858,Calculated +quinate,Quinic acid,HN,Organic oxygen compounds,Alcohols and polyols,Quinic acids,HMDB0003072,CHEBI:17521,6508,"OC1[C@@H](O)CC(O)(C[C@@H]1O)C(O)=O |&1:2,8|","InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1",AAWZDTNXLSGCEK-LNVDRNJUSA-N,,C7H12O6,[M],mxp0989 ,[M-H]-,191.0561136,Calculated +quinolinate,Quinolinic acid,HN,Organoheterocyclic compounds,Pyridines,Pyridinecarboxylic acids,HMDB0000232,CHEBI:16675,1066,OC(=O)c1[n]cccc1C(O)=O,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",GJAWHXHKYYXBSV-UHFFFAOYSA-N,,C7H5NO4,[M],mxp0069 ,[M-H]-,166.0145826,Calculated +salicylurate,Salicyluric acid,HN,Benzenoids,Benzamides,Hippuric acids,HMDB0000840,CHEBI:9008,10253,OC(=O)CNC(=O)c1ccccc1O,"InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)",ONJSZLXSECQROL-UHFFFAOYSA-N,,C9H9NO4,[M],mxp0071 ,[M-H]-,194.0458826,Calculated +sebacate,Sebacic acid,HN,Fatty Acyls,Fatty acids,Dicarboxylic acids,HMDB0000792,CHEBI:41865,5192,OC(=O)CCCCCCCCC(O)=O,"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",CXMXRPHRNRROMY-UHFFFAOYSA-N,,C10H18O4,[M],mxp0094 ,[M-H]-,201.1132336,Calculated +sorbitol,Sorbitol,HN,Carbohydrates,Monosaccharides,Sugar alcohols,HMDB0000247,CHEBI:17924,5780,"O[C@@H](CO)[C@H](O)[C@@H](O)[C@H](O)CO |&1:1,4,6,8|","InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",FBPFZTCFMRRESA-JGWLITMVSA-N,,C6H14O6,[M],mxp0072 ,[M-H]-,181.0717636,Calculated +suberate,Suberic acid,HN,Fatty Acyls,Fatty acids,Dicarboxylic acids,HMDB0000893,CHEBI:9300,10457,OC(=O)CCCCCCC(O)=O,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",TYFQFVWCELRYAO-UHFFFAOYSA-N,,C8H14O4,[M],mxp0093 ,[M-H]-,173.0819336,Calculated +succinate,Succinic acid,HN,Organic acids,TCA acids,TCA acids,HMDB0000254,CHEBI:15741,1110,OC(=O)CCC(O)=O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",KDYFGRWQOYBRFD-UHFFFAOYSA-N,,C4H6O4,[M],mxp0073 ,[M-H]-,117.0193336,Calculated +sucrose/lactose/trehalose,Dihexose,HN,Carbohydrates,Disaccharides,Disaccharides,HMDB0000258,CHEBI:17992,5988,"O[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1O)O[C@@]1(CO)O[C@@H](CO)[C@H](O)[C@H]1O |&1:1,2,4,7,9,12,16,19,21|","InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",CZMRCDWAGMRECN-UGDNZRGBSA-N,,C12H22O11,[M],"mxp0075 ,mxp0053 ,mxp0867 ",[M-H]-,341.1089386,Calculated +tartarate,Tartaric acid,HN,Carbohydrates,Monosaccharides,Sugar acids,HMDB0000956,CHEBI:15671,444305,"OC(=O)[C@@H](O)[C@H](O)C(O)=O |&1:3,5|","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1",FEWJPZIEWOKRBE-JCYAYHJZSA-N,,C4H6O6,[M],mxp0861 ,[M-H]-,149.0091636,Calculated +taurodeoxycholate/taurochenodeoxycholate,Taurdeoxycholic and or Taurochenodeoxycholic acid,HN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000896,CHEBI:9410,2733768,"C[C@@H](CCC(=O)NCCS(O)(=O)=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@]21C |&1:1,13,16,17,20,22,26,28,30,32|","InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1",AWDRATDZQPNJFN-VAYUFCLWSA-N,,C26H45NO6S,[M],"mxp0091 ,mxp0686 ",[M-H]-,498.2894846,Calculated +threitol,Erythritol,HN,Carbohydrates,Monosaccharides,Sugar alcohols,HMDB0002994,CHEBI:17113,222285,"O[C@@H](CO)[C@H](O)CO |&1:1,4|","InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+",UNXHWFMMPAWVPI-ZXZARUISSA-N,,C4H10O4,[M],mxp0987 ,[M-H]-,121.0506336,Calculated +thymine,Thymine,HN,Nucleic acids,Pyrimidines,Pyrimidines,HMDB0000262,CHEBI:17821,1135,CC1=CNC(=O)NC1=O,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",RWQNBRDOKXIBIV-UHFFFAOYSA-N,,C5H6N2O2,[M],mxp0076 ,[M-H]-,125.0356516,Calculated +thymine-d4,Thymine-d4 [iSTD],HN,SUPER CLASS HERE,main,,,,,,,,,C5D4H2N2O2,[M],mxp0002 ,[M-H]-,129.0607596,Calculated +UMP,UMP,HN,Nucleic acids,Pyrimidines,Pyrimidine rNMP,HMDB0000288,CHEBI:16695,6030,"O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O |&1:1,2,10,11|","InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",DJJCXFVJDGTHFX-XVFCMESISA-N,,C9H13N2O9P,[M],mxp0077 ,[M-H]-,323.0285946,Calculated +uracil,Uracil,HN,Nucleic acids,Pyrimidines,Pyrimidines,HMDB0000300,CHEBI:17568,1174,O=C1C=CNC(=O)N1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",ISAKRJDGNUQOIC-UHFFFAOYSA-N,,C4H4N2O2,[M],mxp0081 ,[M-H]-,111.0200016,Calculated +urate,Uric acid,HN,Nucleic acids,Purines,Xanthines,HMDB0000289,CHEBI:17775,1175,O=C1NC(=O)NC2NC(=O)NC1=2,"InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",LEHOTFFKMJEONL-UHFFFAOYSA-N,,C5H4N4O3,[M],mxp0082 ,[M-H]-,167.0210646,Calculated +uridine,Uridine,HN,Nucleic acids,Pyrimidines,Pyrimidine ribonucleosides,HMDB0000296,CHEBI:16704,6029,"OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N1C=CC(=O)NC1=O |&1:2,4,5,7|","InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",DRTQHJPVMGBUCF-XVFCMESISA-N,,C9H12N2O6,[M],mxp0083 ,[M-H]-,243.0622616,Calculated +xanthine,Xanthine,HN,Nucleic acids,Purines,Xanthines,HMDB0000292,CHEBI:17712,1188,O=C1Nc2[nH]c[n]c2C(=O)N1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",LRFVTYWOQMYALW-UHFFFAOYSA-N,,C5H4N4O2,[M],mxp0084 ,[M-H]-,151.0261496,Calculated +xanthurenate,Xanthurenic acid,HN,Organoheterocyclic compounds,Quinolines,Quinoline carboxylic acids,HMDB0000881,CHEBI:10072,5699,Oc1cccc2c1[n]c(cc2O)C(O)=O,"InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)",FBZONXHGGPHHIY-UHFFFAOYSA-N,,C10H7NO4,[M],mxp0085 ,[M-H]-,204.0302326,Calculated +xylose,Xylose,HN,Carbohydrates,Monosaccharides,Monosaccharides,HMDB0000098,CHEBI:15936,135191,"O[C@@H]1COC(O)[C@H](O)[C@H]1O |&1:1,6,8|","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1",SRBFZHDQGSBBOR-IOVATXLUSA-N,,C5H10O5,[M],mxp0719 ,[M-H]-,149.0455486,Calculated +10-HDoHE/14-HDoHE,10 and or 14-HDoHE,CN,Fatty Acyls,Docosanoids,Docosanoids,HMDB0060037,CHEBI:72640,11537494,CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CCC(O)=O,"InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+",DDCYKEYDTGCKAS-SKSHMZPZSA-N,,C22H32O3,[M],"mxp1117 ,mxp1120 ",[M-H]-,343.2278686,Calculated +10-heptadecenoate,10Z-Heptadecenoic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0060038,CHEBI:75094,5312435,CCCCCC/C=C\CCCCCCCCC(O)=O,"InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/b8-7-",GDTXICBNEOEPAZ-FPLPWBNLSA-N,,C17H32O2,[M],mxp1236 ,[M-H]-,267.2329536,Calculated +10-nonadecenoate,Nonadeca-10Z-enoic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0013622,CHEBI:83051,5312513,CCCCCCCC/C=C\CCCCCCCCC(O)=O,"InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/b10-9-",BBOWBNGUEWHNQZ-KTKRTIGZSA-N,,C19H36O2,[M],mxp1223 ,[M-H]-,295.2642536,Calculated +10-pentadecenoic acid,Pentadecenoic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,,,,,,,,C15H28O2,[M],mxp1797 ,[M-H]-,239.2016536,Calculated +10-undecenoic acid,10-Hendecenoic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0033724,,5634,C=CCCCCCCCCC(O)=O,,FRPZMMHWLSIFAZ-UHFFFAOYSA-N,,C11H20O2,[M],mxp1803 ,[M-H]-,183.1390536,Calculated +"12,13-diHOME","12,13-DiHOME",CN,Fatty Acyls,Octadecanoids,DiHOMEs,HMDB0004705,CHEBI:72665,10236635,CCCCCC(O)C(O)C/C=C\CCCCCCCC(O)=O,"InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-",CQSLTKIXAJTQGA-FLIBITNWSA-N,,C18H34O4,[M],mxp1226 ,[M-H]-,313.2384336,Calculated +12-HETE/8-HETE,8 and or 12-HETE,CN,Fatty Acyls,Eicosanoids,HETE,HMDB0006111,CHEBI:34146,13786989,CCCCC/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(O)=O,"InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1",ZNHVWPKMFKADKW-VXBMJZGYSA-N,,C20H32O3,[M],"mxp0629 ,mxp0631 ",[M-H]-,319.2278686,Calculated +13-docosenoate,cis-Erucic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0002068,CHEBI:28792,5281116,CCCCCCCC/C=C\CCCCCCCCCCCC(O)=O,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",DPUOLQHDNGRHBS-KTKRTIGZSA-N,,C22H42O2,[M],mxp0962 ,[M-H]-,337.3112036,Calculated +13-HODE,13-HODE,CN,Fatty Acyls,Octadecanoids,HODEs,HMDB0004667,CHEBI:34154,,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)O,"InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1",,,C18H32O3,[M],mxp1393 ,[M-H]-,295.2278686,Calculated +16-hydroxypalmitate,Juniperic acid,CN,Fatty Acyls,Fatty acids,Hydroxy FA,HMDB0006294,CHEBI:55329,10466,OCCCCCCCCCCCCCCCC(O)=O,"InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1",UGAGPNKCDRTDHP-UHFFFAOYSA-N,,C16H32O3,[M],mxp1247 ,[M-H]-,271.2278686,Calculated +17-methylstearate,Xi-17-Methyloctadecanoic acid,CN,Fatty Acyls,Fatty acids,Branched FA,HMDB0061710,CHEBI:133138,3083779,CC(C)CCCCCCCCCCCCCCCC(O)=O,"InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1",YETXGSGCWODRAA-UHFFFAOYSA-N,,C19H38O2,[M],mxp1135 ,[M-H]-,297.2799036,Calculated +2-aminooctanoate,2-Aminooctanoic acid,CN,Organic acids,Amino acids and peptides,Amino acids,HMDB0000991,CHEBI:75145,69522,CCCCCCC(N)C(O)=O,"InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)",AKVBCGQVQXPRLD-UHFFFAOYSA-N,,C8H17NO2,[M],mxp0869 ,[M-H]-,158.1186526,Calculated +2-hydroxyhexadecanoate,2-Hydroxy palmitic acid,CN,Fatty Acyls,Fatty acids,Hydroxy FA,HMDB0031057,CHEBI:65101,92836,CCCCCCCCCCCCCCC(O)C(O)=O,"InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)",JGHSBPIZNUXPLA-UHFFFAOYSA-N,,C16H32O3,[M],mxp1327 ,[M-H]-,271.2278686,Calculated +2-hydroxyibuprofen,2-Hydroxyibuprofen,CN,Polyketides,Phenylpropanoids,Phenylpropanoic acids,HMDB0060920,CHEBI:133197,10443535,CC(C)(O)Cc1ccc(cc1)C(C)C(O)=O,"InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)",UJHKVYPPCJBOSG-UHFFFAOYSA-N,,C13H18O3,[M],mxp1257 ,[M-H]-,221.1183186,Calculated +2-hydroxyoctanoate,2-Hydroxyoctanoic acid,CN,Fatty Acyls,Fatty acids,Hydroxy FA,HMDB0002264,CHEBI:86543,94180,CCCCCCC(O)C(O)=O,"InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)",JKRDADVRIYVCCY-UHFFFAOYSA-N,,C8H16O3,[M],mxp0973 ,[M-H]-,159.1026686,Calculated +2-hydroxyoleate,2-Hydroxyoleic acid,CN,Fatty Acyls,Fatty acids,Hydroxy FA,,,9796304,CCCCCCCC/C=C\CCCCCCC(O)C(O)=O,,JBSOOFITVPOOSY-KTKRTIGZSA-N,,C18H34O3,[M],mxp1805 ,[M-H]-,297.2435186,Calculated +3-hydroxydecanoate,3-Hydroxydecanoic acid,CN,Fatty Acyls,Fatty acids,Hydroxy FA,HMDB0002203,CHEBI:37371,26612,CCCCCCCC(O)CC(O)=O,"InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1",FYSSBMZUBSBFJL-UHFFFAOYSA-N,,C10H20O3,[M],mxp1252 ,[M-H]-,187.1339686,Calculated +3-hydroxyhexanoate,3S-Hydroxyhexanoic acid,CN,Fatty Acyls,Fatty acids,Hydroxy FA,HMDB0061652,CHEBI:20070,11829482,CCC[C@@H](O)CC(O)=O |&1:3|,"InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1",HPMGFDVTYHWBAG-YFKPBYRVSA-N,,C6H12O3,[M],mxp1259 ,[M-H]-,131.0713686,Calculated +3-hydroxyoctanoate,3-Hydroxyoctanoic acid,CN,Fatty Acyls,Fatty acids,Hydroxy FA,HMDB0001954,CHEBI:37098,26613,CCCCCC(O)CC(O)=O,"InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)",NDPLAKGOSZHTPH-UHFFFAOYSA-N,,C8H16O3,[M],mxp1211 ,[M-H]-,159.1026686,Calculated +3-oxooctadecanoate,3-oxooctadecanoate,CN,,,,HMDB0010736,CHEBI:50576,,CCCCCCCCCCCCCCCC(=O)CC(=O)O,"InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h2-16H2,1H3,(H,20,21)",YQGGUZWHNVQJMF-UHFFFAOYSA-N,,C18H34O3,[M],mxp1039 ,[M-H]-,297.2435186,Calculated +5-dodecenoate,5-Dodecenoic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0000529,CHEBI:86595,5312378,CCCCCC/C=C\CCCC(O)=O,"InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7-",IJBFSOLHRKELLR-FPLPWBNLSA-N,,C12H22O2,[M],mxp0784 ,[M-H]-,197.1547036,Calculated +"9,10-DiHOME","9,10-DiHOME",CN,Fatty Acyls,Octadecanoids,DiHOMEs,HMDB0004704,CHEBI:72663,9966640,CCCCC/C=C\CC(O)C(O)CCCCCCCC(O)=O,"InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-",XEBKSQSGNGRGDW-YFHOEESVSA-N,,C18H34O4,[M],mxp1229 ,[M-H]-,313.2384336,Calculated +9-cis-retinoic acid,9-cis-Retinoic acid,CN,Prenol Lipids,Isoprenoids,Retinoids,HMDB0002369,CHEBI:50648,449171,CC1CCCC(C)(C)C=1/C=C/C(/C)=C\C=C\C(\C)=C\C(O)=O,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+",SHGAZHPCJJPHSC-ZVCIMWCZSA-N,,C20H28O2,[M],mxp0977 ,[M-H]-,299.2016536,Calculated +acesulfame,Acesulfame,CN,Organic acids,Organic sulfuric acids,Organic sulfuric acids,HMDB0033585,CHEBI:83501,36573,CC1=CC(=O)NS(=O)(=O)O1,"InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)",YGCFIWIQZPHFLU-UHFFFAOYSA-N,,C4H5NO4S,[M],mxp1242 ,[M-H]-,161.9866546,Calculated +adrenate,Adrenic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0002226,CHEBI:53487,5497181,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(O)=O,"InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-",TWSWSIQAPQLDBP-DOFZRALJSA-N,,C22H36O2,[M],mxp0620 ,[M-H]-,331.2642536,Calculated +alpha-CEHC,alpha-CEHC,CN,Organoheterocyclic compounds,Benzopyrans,1-benzopyrans,HMDB0001518,CHEBI:88427,9943542,Cc1c2OC(C)(CCc2c(C)c(O)c1C)CCC(O)=O,"InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)",AXODOWFEFKOVSH-UHFFFAOYSA-N,,C16H22O4,[M],mxp1231 ,[M-H]-,277.1445336,Calculated +alpha-hydroxystearate,2-Hydroxystearic acid,CN,Fatty Acyls,Fatty acids,Hydroxy FA,HMDB0062549,,439887,CCCCCCCCCCCCCCCC[C@@H](O)C(O)=O |&1:16|,,KIHBGTRZFAVZRV-KRWDZBQOSA-N,,C18H36O3,[M],mxp1799 ,[M-H]-,299.2591686,Calculated +alpha-linolenate,alpha-Linolenic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0001388,CHEBI:27432,5280934,CC/C=C\C/C=C\C/C=C\CCCCCCCC(O)=O,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-",DTOSIQBPPRVQHS-PDBXOOCHSA-N,,C18H30O2,[M],mxp0911 ,[M-H]-,277.2173036,Calculated +androsterone glucuronide,11-methyl lauric acid,CN,,,,,,,CC(C)CCCCCCCCCC(=O)O,,,,C13H26O2,[M],mxp1795 ,[M-H]-,213.1860036,Calculated +arachidate,Arachidic acid,CN,Fatty Acyls,Fatty acids,Saturated FA,HMDB0002212,CHEBI:28822,10467,CCCCCCCCCCCCCCCCCCCC(O)=O,"InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)",VKOBVWXKNCXXDE-UHFFFAOYSA-N,,C20H40O2,[M],mxp1254 ,[M-H]-,311.2955536,Calculated +arachidonate,Arachidonic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0001043,CHEBI:15843,444899,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",YZXBAPSDXZZRGB-DOFZRALJSA-N,,C20H32O2,[M],mxp0617 ,[M-H]-,303.2329536,Calculated +azelate,Azelaic acid,CN,Fatty Acyls,Fatty acids,Dicarboxylic acids,HMDB0000784,CHEBI:48131,2266,OC(=O)CCCCCCCC(O)=O,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",BDJRBEYXGGNYIS-UHFFFAOYSA-N,,C9H16O4,[M],mxp0837 ,[M-H]-,187.0975836,Calculated +beta-muricholate,beta-Muricholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000415,CHEBI:134119,5283853,"C[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1[C@@H](O)[C@H]3O |&1:1,7,10,11,12,15,17,21,24,25,27|","InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1",DKPMWHFRUGMUKF-CRKPLTDNSA-N,,C24H40O5,[M],mxp1405 ,[M-H]-,407.2802986,Calculated +caprate,Capric acid,CN,Fatty Acyls,Fatty acids,Saturated FA,HMDB0000511,CHEBI:30813,2969,CCCCCCCCCC(O)=O,"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",GHVNFZFCNZKVNT-UHFFFAOYSA-N,,C10H20O2,[M],mxp0781 ,[M-H]-,171.1390536,Calculated +carboxyibuprofen,carboxyibuprofen,CN,,,,HMDB0060564,CHEBI:133199,,CC(CC1=CC=C(C=C1)C(C)C(=O)O)C(=O)O,"InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)",DIVLBIVDYADZPL-UHFFFAOYSA-N,,C13H16O4,[M],mxp1261 ,[M-H]-,235.0975836,Calculated +cetirizine,Cetirizine,CN,Benzenoids,Diphenylmethanes,Diphenylmethanes,HMDB0005032,CHEBI:3561,2678,OC(=O)COCCN1CCN(CC1)C(c1ccc(Cl)cc1)c1ccccc1,"InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)",ZKLPARSLTMPFCP-UHFFFAOYSA-N,,C21H25ClN2O3,[M],mxp1408 ,[M-H]-,387.1480946,Calculated +chenodeoxycholate,Chenodeoxycholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000518,CHEBI:16755,10133,"C[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O |&1:1,7,10,11,12,15,17,21,24,26|","InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1",RUDATBOHQWOJDD-BSWAIDMHSA-N,,C24H40O4,[M],mxp0680 ,[M-H]-,391.2853836,Calculated +cholate,Cholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000619,CHEBI:16359,221493,"C[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O |&1:1,7,10,11,12,14,16,18,22,25,27|","InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1",BHQCQFFYRZLCQQ-OELDTZBJSA-N,,C24H40O5,[M],mxp0087 ,[M-H]-,407.2802986,Calculated +cinnamoylglycine,Cinnamoylglycine,CN,Organic acids,Amino acids and peptides,Amino acids,HMDB0011621,CHEBI:68616,709625,OC(=O)CNC(=O)/C=C/c1ccccc1,"InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+",YAADMLWHGMUGQL-VOTSOKGWSA-N,,C11H11NO3,[M],mxp1262 ,[M-H]-,204.0666176,Calculated +dehydroepiandrosterone sulfate,Dehydroepiandrosterone sulfate,CN,Sterol Lipids,Steroid conjugates,Sulfate conjugates,HMDB0001032,CHEBI:16814,12594,"C[C@@]12CC[C@H](CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CCC2=O)OS(O)(=O)=O |&1:1,4,9,10,13,15|","InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1",CZWCKYRVOZZJNM-USOAJAOKSA-N,,C19H28O5S,[M],mxp0873 ,[M-H]-,367.1584706,Calculated +deoxycholate,Deoxycholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000626,CHEBI:28834,222528,"C[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@]21C |&1:1,7,10,11,14,16,20,22,24,26|","InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1",KXGVEGMKQFWNSR-LLQZFEROSA-N,,C24H40O4,[M],mxp0092 ,[M-H]-,391.2853836,Calculated +dimethylurate,"1,7-Dimethyluric acid",CN,Nucleic acids,Purines,Xanthines,HMDB0011103,CHEBI:68449,91611,CN1C2=C(NC(=O)N(C)C2=O)NC1=O,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)",NOFNCLGCUJJPKU-UHFFFAOYSA-N,,C7H8N4O3,[M],mxp1228 ,[M-H]-,195.0523646,Calculated +docosahexaenoic acid,Docosahexaenoic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0002183,CHEBI:28125,,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,"InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-",,,C22H32O2,[M],mxp0622 ,[M-H]-,327.2329536,Calculated +docosapentaenoic acid,Docosapentanoic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0001976,CHEBI:65136,,CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,"InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-,19-18-",,,C22H34O2,[M],mxp0621 ,[M-H]-,329.2486036,Calculated +dodecanedioate,Dodecanedioic acid,CN,Fatty Acyls,Fatty acids,Dicarboxylic acids,HMDB0000623,CHEBI:4676,12736,OC(=O)CCCCCCCCCCC(O)=O,"InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)",TVIDDXQYHWJXFK-UHFFFAOYSA-N,,C12H22O4,[M],mxp0797 ,[M-H]-,229.1445336,Calculated +dodecanoate,Lauric acid,CN,Fatty Acyls,Fatty acids,Saturated FA,HMDB0000638,CHEBI:30805,3893,CCCCCCCCCCCC(O)=O,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",POULHZVOKOAJMA-UHFFFAOYSA-N,,C12H24O2,[M],mxp0799 ,[M-H]-,199.1703536,Calculated +eicosadienoate,Eicosadienoic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0005060,CHEBI:73731,,CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O,"InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9-",,,C20H36O2,[M],mxp0615 ,[M-H]-,307.2642536,Calculated +eicosanedioate,Eicosanedioic acid,CN,Fatty Acyls,Fatty acids,Dicarboxylic acids,,,75502,OC(=O)CCCCCCCCCCCCCCCCCCC(O)=O,C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)O,JJOJFIHJIRWASH-UHFFFAOYSA-N,,C20H38O4,[M],mxp1215 ,[M-H]-,341.2697336,Calculated +eicosapentaenoate,Eicosapentaenoic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0001999,CHEBI:28364,,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,"InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-",,,C20H30O2,[M],mxp0618 ,[M-H]-,301.2173036,Calculated +eicosatrienoate,Eicosatrienoic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0002925,CHEBI:53486,,CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O,"InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-",,,C20H34O2,[M],mxp0616 ,[M-H]-,305.2486036,Calculated +eicosenoate,Eicosenoic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0002231,CHEBI:32425,,CCCCCCCC/C=C\CCCCCCCCCC(=O)O,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-",,,C20H38O2,[M],mxp0614 ,[M-H]-,309.2799036,Calculated +fructose/glucose/galactose,Glucose,CN,Carbohydrates,Monosaccharides,Monosaccharides,HMDB0000122,CHEBI:4167,5793,"OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O |&1:2,6,8,10|","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1",WQZGKKKJIJFFOK-GASJEMHNSA-N,,C6H12O6,[M],mxp0034 ,[M-H]-,179.0561136,Calculated +furosemide,Furosemide,CN,Benzenoids,Benzenes,Benzenesulfonyl compounds,HMDB0001933,CHEBI:47426,3440,NS(=O)(=O)c1cc(C(O)=O)c(cc1Cl)NCc1ccco1,"InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)",ZZUFCTLCJUWOSV-UHFFFAOYSA-N,,C12H11ClN2O5S,[M],mxp1233 ,[M-H]-,329.0004466,Calculated +gamma-CEHC,gamma-CEHC,CN,Organoheterocyclic compounds,Benzopyrans,1-benzopyrans,HMDB0001931,CHEBI:89379,133098,CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O,"InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)",VMJQLPNCUPGMNQ-UHFFFAOYSA-N,,C15H20O4,[M],mxp1230 ,[M-H]-,263.1288836,Calculated +gamma-linolenate,gamma-Linolenic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0003073,CHEBI:28661,5280933,CCCCC/C=C\C/C=C\C/C=C\CCCCC(O)=O,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",VZCCETWTMQHEPK-QNEBEIHSSA-N,,C18H30O2,[M],mxp0613 ,[M-H]-,277.2173036,Calculated +gemfibrozil,Gemfibrozil,CN,Benzenoids,Phenols,Phenol ethers,HMDB0015371,CHEBI:5296,3463,Cc1cc(OCCCC(C)(C)C(O)=O)c(C)cc1,"InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)",HEMJJKBWTPKOJG-UHFFFAOYSA-N,,C15H22O3,[M],mxp1238 ,[M-H]-,249.1496186,Calculated +glycochenodeoxycholate,Glycochenodeoxycholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000637,CHEBI:36252,12544,"C[C@@H](CCC(=O)NCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O |&1:1,11,14,15,16,19,21,25,28,30|","InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1",GHCZAUBVMUEKKP-GYPHWSFCSA-N,,C26H43NO5,[M],mxp0683 ,[M-H]-,448.3068476,Calculated +glycocholate,Glycocholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000138,CHEBI:17687,10140,"C[C@@H](CCC(=O)NCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O |&1:1,11,14,15,16,18,20,22,26,29,31|","InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1",RFDAIACWWDREDC-FRVQLJSFSA-N,,C26H43NO6,[M],mxp0088 ,[M-H]-,464.3017626,Calculated +glycodeoxycholate,Glycodeoxycholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000631,CHEBI:27471,3035026,"C[C@@H](CCC(=O)NCC(O)=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@]21C |&1:1,11,14,15,18,20,24,26,28,30|","InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1",WVULKSPCQVQLCU-BUXLTGKBSA-N,,C26H43NO5,[M],mxp0090 ,[M-H]-,448.3068476,Calculated +glycolithocholate,Glycolithocholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000698,CHEBI:37998,115245,"C[C@@H](CCC(=O)NCC(O)=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C |&1:1,11,14,15,18,20,24,26,29|","InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1",XBSQTYHEGZTYJE-OETIFKLTSA-N,,C26H43NO4,[M],mxp0685 ,[M-H]-,432.3119326,Calculated +glycoursodeoxycholate,Glycoursodeoxycholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000708,CHEBI:89929,12310288,"C[C@@H](CCC(=O)NCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O |&1:1,11,14,15,16,19,21,25,28,30|","InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1",GHCZAUBVMUEKKP-XROMFQGDSA-N,,C26H43NO5,[M],mxp0684 ,[M-H]-,448.3068476,Calculated +heptadecanoate,Margaric acid,CN,Fatty Acyls,Fatty acids,Saturated FA,HMDB0002259,CHEBI:32365,10465,CCCCCCCCCCCCCCCCC(O)=O,"InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)",KEMQGTRYUADPNZ-UHFFFAOYSA-N,,C17H34O2,[M],mxp0971 ,[M-H]-,269.2486036,Calculated +hexadecanedioate,Hexadecanedioic acid,CN,Fatty Acyls,Fatty acids,Dicarboxylic acids,HMDB0000672,CHEBI:73722,10459,OC(=O)CCCCCCCCCCCCCCC(O)=O,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",QQHJDPROMQRDLA-UHFFFAOYSA-N,,C16H30O4,[M],mxp0810 ,[M-H]-,285.2071336,Calculated +hydrochlorothiazide,Hydrochlorothiazide,CN,Organoheterocyclic compounds,Thiadiazines,Benzothiadiazines,HMDB0001928,CHEBI:5778,3639,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,"InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)",JZUFKLXOESDKRF-UHFFFAOYSA-N,,C7H8ClN3O4S2,[M],mxp0956 ,[M-H]-,295.9572026,Calculated +hydrocinnamate,Hydrocinnamic acid,CN,Polyketides,Phenylpropanoids,Phenylpropanoic acids,HMDB0000764,CHEBI:28631,107,OC(=O)CCc1ccccc1,"InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",XMIIGOLPHOKFCH-UHFFFAOYSA-N,,C9H10O2,[M],mxp0830 ,[M-H]-,149.0608036,Calculated +hydroxymyristate,2-Hydroxymyristic acid,CN,Fatty Acyls,Fatty acids,Hydroxy FA,HMDB0002261,CHEBI:59270,1563,CCCCCCCCCCCC[C@@H](O)C(O)=O |&1:12|,"InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)",JYZJYKOZGGEXSX-UHFFFAOYSA-N,,C14H28O3,[M],mxp0972 ,[M-H]-,243.1965686,Calculated +hyodeoxycholate/ursodeoxycholate,Deoxycholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000733,CHEBI:52023,5283820,"C[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C |&1:1,7,10,11,13,15,17,21,23,26|","InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1",DGABKXLVXPYZII-SIBKNCMHSA-N,,C24H40O4,[M],"mxp0682 ,mxp0681 ",[M-H]-,391.2853836,Calculated +ibuprofen,Ibuprofen,CN,Polyketides,Phenylpropanoids,Phenylpropanoic acids,HMDB0001925,CHEBI:5855,114864,CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O |&1:10|,"InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)",HEFNNWSXXWATRW-SNVBAGLBSA-N,,C13H18O2,[M],mxp0955 ,[M-H]-,205.1234036,Calculated +indoleacetate,Indoleacetic acid,CN,Organoheterocyclic compounds,Indoles,Indole-3-acetic acid derivatives,HMDB0000197,CHEBI:16411,802,OC(=O)Cc1c[nH]c2ccccc21,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",SEOVTRFCIGRIMH-UHFFFAOYSA-N,,C10H9NO2,[M],mxp0735 ,[M-H]-,174.0560526,Calculated +isolithocholate,Isolithocholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000717,,164853,"C[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C |&1:1,7,10,11,14,16,20,22,25|",O[C@H]1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])CC[C@@]4([C@H](C)CCC(O)=O)[H])([H])C1,SMEROWZSTRWXGI-WFVDQZAMSA-N,,C24H40O3,[M],mxp1777 ,[M-H]-,375.2904686,Calculated +ketodeoxycholate,7-Ketodeoxycholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000391,CHEBI:16390,188292,"C[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1CC3=O |&1:1,7,10,11,12,14,16,18,22,25|","InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1",RHCPKKNRWFXMAT-RRWYKFPJSA-N,,C24H38O5,[M],mxp0765 ,[M-H]-,405.2646486,Calculated +levulinate,Levulinic acid,CN,Fatty Acyls,Fatty acids,Oxo FA,HMDB0000720,CHEBI:45630,11579,CC(=O)CCC(O)=O,"InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)",JOOXCMJARBKPKM-UHFFFAOYSA-N,,C5H8O3,[M],mxp0819 ,[M-H]-,115.0400686,Calculated +lithocholate,Lithocholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000761,CHEBI:16325,9903,"C[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C |&1:1,7,10,11,14,16,20,22,25|","InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1",SMEROWZSTRWXGI-HVATVPOCSA-N,,C24H40O3,[M],mxp0110 ,[M-H]-,375.2904686,Calculated +masilinate,Maslinic acid,CN,Prenol Lipids,Isoprenoids,C30 isoprenoids,HMDB0002392,CHEBI:66682,73659,"CC1(C)C[C@@H]2C3=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]3(C)CC[C@@]2(CC1)C(O)=O |&1:4,8,9,12,14,19,22,24,28|","InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1",MDZKJHQSJHYOHJ-LLICELPBSA-N,,C30H48O4,[M],mxp0978 ,[M-H]-,471.3479836,Calculated +mycophenolate glucuronide,mycophenolic acid glucuronide,CN,,,,HMDB0060634,,,CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O,COc1c(C/C=C(/CCC(=O)O)\C)c(O[C@@H]2OC(C(=O)O)[C@H](C(C2O)O)O)c2c(c1C)COC2=O,BYFGTSAYQQIUCN-HGIHDBQLSA-N,,C23H28O12,[M],mxp1382 ,[M-H]-,495.1508036,Calculated +myristate,Myristic acid,CN,Fatty Acyls,Fatty acids,Saturated FA,HMDB0000806,CHEBI:28875,11005,CCCCCCCCCCCCCC(O)=O,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",TUNFSRHWOTWDNC-UHFFFAOYSA-N,,C14H28O2,[M],mxp0606 ,[M-H]-,227.2016536,Calculated +myristoleate,Myristoleic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0002000,CHEBI:27781,5281119,CCCC/C=C\CCCCCCCC(O)=O,"InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-",YWWVWXASSLXJHU-WAYWQWQTSA-N,,C14H26O2,[M],mxp0607 ,[M-H]-,225.1860036,Calculated +N-acetylalanine,N-Acetylalanine,CN,Organic acids,Amino acids and peptides,Amino acids,HMDB0000766,CHEBI:40992,88064,CC(=O)N[C@@H](C)C(O)=O |&1:4|,"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",KTHDTJVBEPMMGL-VKHMYHEASA-N,,C5H9NO3,[M],mxp0832 ,[M-H]-,130.0509676,Calculated +naproxen,Naproxen,CN,Benzenoids,Naphthalenes,Naphthalenes,HMDB0001923,CHEBI:7476,156391,COc1cc2ccc(cc2cc1)[C@@H](C)C(O)=O |&1:12|,"InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1",CMWTZPSULFXXJA-VIFPVBQESA-N,,C14H14O3,[M],mxp0954 ,[M-H]-,229.0870186,Calculated +nervonic acid,Nervonic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0002368,CHEBI:44247,5281120,CCCCCCCC/C=C\CCCCCCCCCCCCCC(O)=O,"InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-",GWHCXVQVJPWHRF-KTKRTIGZSA-N,,C24H46O2,[M],mxp1222 ,[M-H]-,365.3425036,Calculated +nonadecanoate,Nonadecylic acid,CN,Fatty Acyls,Fatty acids,Saturated FA,HMDB0000772,CHEBI:39246,12591,CCCCCCCCCCCCCCCCCCC(O)=O,"InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)",ISYWECDDZWTKFF-UHFFFAOYSA-N,,C19H38O2,[M],mxp0834 ,[M-H]-,297.2799036,Calculated +oleate,Oleic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0000207,CHEBI:16196,445639,CCCCCCCC/C=C\CCCCCCCC(O)=O,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",ZQPPMHVWECSIRJ-KTKRTIGZSA-N,,C18H34O2,[M],mxp0611 ,[M-H]-,281.2486036,Calculated +olmesartan,Olmesartan,CN,Benzenoids,Benzenes,Biphenyls,HMDB0014420,CHEBI:48416,158781,CCCc1[n]c(c(C(O)=O)[n]1Cc1ccc(cc1)-c1ccccc1-c1[nH][n][n][n]1)C(C)(C)O,"InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)",VTRAEEWXHOVJFV-UHFFFAOYSA-N,,C24H26N6O3,[M],mxp1256 ,[M-H]-,445.1993626,Calculated +omeprazole,Omeprazole,CN,Organoheterocyclic compounds,Benzimidazoles,Sulfinylbenzimidazoles,HMDB0001913,CHEBI:77260,9579578,Cc1c[n]c(C[S@@](=O)c2[nH]c3ccc(cc3[n]2)OC)c(C)c1OC |&1:6|,"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)",SUBDBMMJDZJVOS-XMMPIXPASA-N,,C17H19N3O3S,[M],mxp0952 ,[M-H]-,344.1074376,Calculated +oxypurinol,Oxypurinol,CN,Nucleic acids,Purines,Xanthines,HMDB0000786,CHEBI:28315,135398752,O=C1Nc2[nH][n]cc2C(=O)N1,"InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)",HXNFUBHNUDHIGC-UHFFFAOYSA-N,,C5H4N4O2,[M],mxp0838 ,[M-H]-,151.0261496,Calculated +palmitate,Palmitic acid,CN,Fatty Acyls,Fatty acids,Saturated FA,HMDB0000220,CHEBI:15756,985,CCCCCCCCCCCCCCCC(O)=O,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",IPCSVZSSVZVIGE-UHFFFAOYSA-N,,C16H32O2,[M],mxp0608 ,[M-H]-,255.2329536,Calculated +palmitoleate,Palmitoleic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0003229,CHEBI:28716,445638,CCCCCC/C=C\CCCCCCCC(O)=O,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",SECPZKHBENQXJG-FPLPWBNLSA-N,,C16H30O2,[M],mxp0609 ,[M-H]-,253.2173036,Calculated +palmitoylethanolamide,Palmitoyl-EA,CN,Fatty Acyls,Fatty amides,NAE,HMDB0002100,CHEBI:71464,4671,CCCCCCCCCCCCCCCC(=O)NCCO,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)",HXYVTAGFYLMHSO-UHFFFAOYSA-N,,C18H37NO2,[M],mxp0965 ,[M-H]-,298.2751526,Calculated +pantoprazole,Pantoprazole,CN,Organoheterocyclic compounds,Benzimidazoles,Sulfinylbenzimidazoles,HMDB0005017,CHEBI:7915,4679,COc1c(CS(=O)c2[nH]c3ccc(cc3[n]2)OC(F)F)[n]ccc1OC,"InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)",IQPSEEYGBUAQFF-UHFFFAOYSA-N,,C16H15F2N3O4S,[M],mxp1023 ,[M-H]-,382.0678586,Calculated +p-cresol glucuronide,P-Cresol glucuronide,CN,Carbohydrates,Monosaccharides,Sugar acids,HMDB0011686,,154035,"Cc1ccc(cc1)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O |&1:8,10,11,13,15|",,JPAUCQAJHLSMQW-XPORZQOISA-N,,C13H16O7,[M],mxp1806 ,[M-H]-,283.0823286,Calculated +pentadecanoate,Pentadecylic acid,CN,Fatty Acyls,Fatty acids,Saturated FA,HMDB0000826,CHEBI:42504,13849,CCCCCCCCCCCCCCC(O)=O,"InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)",WQEPLUUGTLDZJY-UHFFFAOYSA-N,,C15H30O2,[M],mxp1219 ,[M-H]-,241.2173036,Calculated +phenylacetylglutamine,alpha-N-Phenylacetylglutamine,CN,Organic acids,Amino acids and peptides,Amino acids,HMDB0006344,CHEBI:17884,92258,NC(=O)CC[C@@H](NC(=O)Cc1ccccc1)C(O)=O |&1:5|,"InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1",JFLIEFSWGNOPJJ-JTQLQIEISA-N,,C13H16N2O4,[M],mxp1208 ,[M-H]-,263.1037316,Calculated +phenyllactate,Phenyllactic acid,CN,Polyketides,Phenylpropanoids,Phenylpropanoic acids,HMDB0000779,CHEBI:25998,444718,OC(=O)[C@@H](O)Cc1ccccc1 |&1:3|,"InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)",VOXXWSYKYCBWHO-QMMMGPOBSA-N,,C9H10O3,[M],mxp0836 ,[M-H]-,165.0557186,Calculated +p-hydroxyphenylacetate,p-Hydroxyphenylacetic acid,CN,Benzenoids,Phenylacetic acids,Phenylacetic acids,HMDB0000020,CHEBI:18101,127,Oc1ccc(CC(O)=O)cc1,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",XQXPVVBIMDBYFF-UHFFFAOYSA-N,,C8H8O3,[M],mxp0095 ,[M-H]-,151.0400686,Calculated +phytanate,Phytanic acid,CN,Prenol Lipids,Isoprenoids,C20 isoprenoids,HMDB0000801,CHEBI:16285,10380830,"CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC(O)=O |&1:6,11,16|","InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)",RLCKHJSFHOZMDR-GUDVDZBRSA-N,,C20H40O2,[M],mxp1232 ,[M-H]-,311.2955536,Calculated +pregnenolone sulfate,Pregnenolone sulfate,CN,Sterol Lipids,Steroid conjugates,Sulfate conjugates,HMDB0000774,CHEBI:35420,105074,"CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](CC[C@@]4(C)[C@@H]3CC[C@]21C)OS(O)(=O)=O |&1:3,6,7,12,15,17,20|","InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1",DIJBBUIOWGGQOP-QGVNFLHTSA-N,,C21H32O5S,[M],mxp0835 ,[M-H]-,395.1897706,Calculated +ribothymidine,Ribothymidine,CN,Nucleic acids,Pyrimidines,Pyrimidine ribonucleosides,HMDB0000884,CHEBI:45996,445408,"CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O |&1:4,6,9,11|","InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1",DWRXFEITVBNRMK-JXOAFFINSA-N,,C10H14N2O6,[M],mxp0851 ,[M-H]-,257.0779116,Calculated +saccharin,Saccharin,CN,Organoheterocyclic compounds,Benzothiazoles,Benzothiazoles,HMDB0029723,CHEBI:32111,5143,O=C1NS(=O)(=O)c2ccccc12,"InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)",CVHZOJJKTDOEJC-UHFFFAOYSA-N,,C7H5NO3S,[M],mxp1239 ,[M-H]-,181.9917396,Calculated +salicylate,Salicylic acid,CN,Benzenoids,Benzoic acids,Salicylic acids,HMDB0001895,CHEBI:16914,338,Oc1ccccc1C(O)=O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",YGSDEFSMJLZEOE-UHFFFAOYSA-N,,C7H6O3,[M],mxp0948 ,[M-H]-,137.0244186,Calculated +salicylurate,Salicyluric acid,CN,Benzenoids,Benzamides,Hippuric acids,HMDB0000840,CHEBI:9008,10253,OC(=O)CNC(=O)c1ccccc1O,"InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)",ONJSZLXSECQROL-UHFFFAOYSA-N,,C9H9NO4,[M],mxp0071 ,[M-H]-,194.0458826,Calculated +sebacate,Sebacic acid,CN,Fatty Acyls,Fatty acids,Dicarboxylic acids,HMDB0000792,CHEBI:41865,5192,OC(=O)CCCCCCCCC(O)=O,"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",CXMXRPHRNRROMY-UHFFFAOYSA-N,,C10H18O4,[M],mxp0094 ,[M-H]-,201.1132336,Calculated +sphingosine 1-phosphate,Sphingosine 1-phosphate,CN,Sphingolipids,Sphingoid bases,Sphingoid base 1-P,HMDB0000277,CHEBI:37550,5283560,"CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(O)(O)=O |&1:15,17|","InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1",DUYSYHSSBDVJSM-KRWOKUGFSA-N,,C18H38NO5P,[M],mxp0679 ,[M-H]-,378.2414856,Calculated +sulfamethoxazole,Sulfamethoxazole,CN,Benzenoids,Benzenes,Benzenesulfonyl compounds,HMDB0015150,CHEBI:9332,5329,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)[n]o1,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,,C10H11N3O3S,[M],mxp1314 ,[M-H]-,252.0448376,Calculated +tauro-alpha-muricholate/tauro-beta-muricholate,Tauromuricholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000932,CHEBI:133057,21124703,"C[C@@H](CCC(=O)NCCS(O)(=O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1[C@@H](O)[C@H]3O |&1:1,13,16,17,18,21,23,27,30,31,33|","InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1",XSOLDPYUICCHJX-UZUDEGBHSA-N,,C26H45NO7S,[M],"mxp0856 ,mxp1406 ",[M-H]-,514.2843996,Calculated +taurochenodeoxycholate,Taurochenodeoxycholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000951,CHEBI:16525,387316,"C[C@@H](CCC(=O)NCCS(O)(=O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O |&1:1,13,16,17,18,21,23,27,30,32|","InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1",BHTRKEVKTKCXOH-BJLOMENOSA-N,,C26H45NO6S,[M],mxp0686 ,[M-H]-,498.2894846,Calculated +taurodeoxycholate,Taurodeoxycholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000896,CHEBI:9410,2733768,"C[C@@H](CCC(=O)NCCS(O)(=O)=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@]21C |&1:1,13,16,17,20,22,26,28,30,32|","InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1",AWDRATDZQPNJFN-VAYUFCLWSA-N,,C26H45NO6S,[M],mxp0091 ,[M-H]-,498.2894846,Calculated +tetradecanedioate,Tetradecanedioic acid,CN,Fatty Acyls,Fatty acids,Dicarboxylic acids,HMDB0000872,CHEBI:76308,13185,OC(=O)CCCCCCCCCCCCC(O)=O,"InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)",HQHCYKULIHKCEB-UHFFFAOYSA-N,,C14H26O4,[M],mxp0849 ,[M-H]-,257.1758336,Calculated +theophylline,Theophylline,CN,Nucleic acids,Purines,Xanthines,HMDB0001889,CHEBI:28177,2153,CN1C(=O)c2[nH]c[n]c2N(C)C1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",ZFXYFBGIUFBOJW-UHFFFAOYSA-N,,C7H8N4O2,[M],mxp0945 ,[M-H]-,179.0574496,Calculated +tridecanoic acid,Tridecylic acid,CN,Fatty Acyls,Fatty acids,Saturated FA,HMDB0000910,,12530,CCCCCCCCCCCCC(O)=O,,SZHOJFHSIKHZHA-UHFFFAOYSA-N,,C13H26O2,[M],mxp1798 ,[M-H]-,213.1860036,Calculated +tyrosocholate,Tyrosocholic acid,CN,,,,,,,CC(CCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)O)C)O)O)C,,UTTBUMIEHWNKLK-UHFFFAOYSA-N,,C33H49NO7,[M],mxp1697 ,[M-H]-,570.3436276,Calculated +undecanedionate,Undecanedioic acid,CN,Fatty Acyls,Fatty acids,Dicarboxylic acids,HMDB0000888,CHEBI:73713,15816,OC(=O)CCCCCCCCCC(O)=O,"InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)",LWBHHRRTOZQPDM-UHFFFAOYSA-N,,C11H20O4,[M],mxp0853 ,[M-H]-,215.1288836,Calculated +urobilin,L-Urobilin,CN,Organoheterocyclic compounds,Bilirubins,Bilirubins,HMDB0240259,CHEBI:29023,5280818,Cc1c(CC2NC(=O)C(CC)C2C)[nH]c(/C=C2/N=C(CC3NC(=O)C(C)C3CC)C(C)=C/2CCC(O)=O)c1CCC(O)=O,"InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1",TYOWQSLRVAUSMI-WKULSOCRSA-N,,C33H46N4O6,[M],mxp1308 ,[M-H]-,593.3344596,Calculated +valsartan,Valsartan,CN,Organic acids,Amino acids and peptides,Amino acids,HMDB0014323,CHEBI:9927,60846,CC(C)[C@@H](C(O)=O)N(Cc1ccc(cc1)-c1ccccc1-c1[nH][n][n][n]1)C(=O)CCCC |&1:3|,"InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1",ACWBQPMHZXGDFX-QFIPXVFZSA-N,,C24H29N5O3,[M],mxp1205 ,[M-H]-,434.2197636,Calculated +warfarin,Warfarin,CN,Polyketides,Flavonoids,Hydroxycoumarins,HMDB0001935,CHEBI:87732,54678486,CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c1ccccc1,"InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3",PJVWKTKQMONHTI-UHFFFAOYSA-N,,C19H16O4,[M],mxp1311 ,[M-H]-,307.0975836,Calculated +11-methyl lauric acid,11-methyl lauric acid,CN,,,,,,,CC(C)CCCCCCCCCC(=O)O,,,,C13H26O2,[M],mxp1795 ,[M-H]-,213.1860036,Calculated +15-HETE,15-HETE,CN,Fatty Acyls,Eicosanoids,HETE,HMDB0003876,CHEBI:15558,9966861,CCCCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(O)=O,"InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1",JSFATNQSLKRBCI-USWFWKISSA-N,,C20H32O3,[M],mxp0630 ,[M-H]-,319.2278686,Calculated +3-decenoic acid,3-Decenoic acid,CN,,,,HMDB0031002,,,CCCCCCC=CCC(=O)O,,CPVUNKGURQKKKX-BQYQJAHWSA-N,,C10H18O2,[M],mxp1800 ,[M-H]-,169.1234036,Calculated +3-methyladipate,3-Methyladipic acid,CN,Fatty Acyls,Fatty acids,Dicarboxylic acids,HMDB0000555,CHEBI:68503,6999745,C[C@@H](CC(O)=O)CCC(O)=O |&1:1|,"InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)",SYEOWUNSTUDKGM-YFKPBYRVSA-N,,C7H12O4,[M],mxp0102 ,[M-H]-,159.0662836,Calculated +5-HETE,5-HETE,CN,Fatty Acyls,Eicosanoids,HETE,HMDB0011134,CHEBI:28209,9862886,CCCCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(O)=O,"InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1",KGIJOOYOSFUGPC-XTDASVJISA-N,,C20H32O3,[M],mxp0628 ,[M-H]-,319.2278686,Calculated +formylmethionine,N-Formylmethionine,CN,Organic acids,Amino acids and peptides,Amino acids,HMDB0001015,CHEBI:16552,6995182,CSCC[C@@H](NC=O)C(O)=O |&1:4|,"InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",PYUSHNKNPOHWEZ-RXMQYKEDSA-N,,C6H11NO3S,[M],mxp0871 ,[M-H]-,176.0386896,Calculated +linoleate,Linoleic acid,CN,Fatty Acyls,Fatty acids,Unsaturated FA,HMDB0000673,CHEBI:17351,5280450,CCCCC/C=C\C/C=C\CCCCCCCC(O)=O,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",OYHQOLUKZRVURQ-HZJYTTRNSA-N,,C18H32O2,[M],mxp0612 ,[M-H]-,279.2329536,Calculated +LTB3,LTB3,CN,,,,,,,CCCCCCCCC(C=CC=CC=CC(CCCC(=O)O)O)O,CCCCCCCC[C@@H](O)/C=C/C=C\C=C\[C@@H](O)CCCC(=O)O,NGTXCORNXNELNU-BOIFFFMUSA-N,,C20H34O4,[M],mxp1398 ,[M-H]-,337.2384336,Calculated +mandelate,Mandelic acid,CN,Benzenoids,Benzenes,Benzenes,HMDB0000703,CHEBI:32800,439616,OC(=O)[C@@H](O)c1ccccc1 |&1:3|,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1",IWYDHOAUDWTVEP-ZETCQYMHSA-N,,C8H8O3,[M],mxp0816 ,[M-H]-,151.0400686,Calculated +porphobilinogen,Porphobilinogen,CN,Organic nitrogen compounds,Amines,Aralkylamines,HMDB0000245,CHEBI:17381,1021,NCc1[nH]cc(CCC(O)=O)c1CC(O)=O,"InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)",QSHWIQZFGQKFMA-UHFFFAOYSA-N,,C10H14N2O4,[M],mxp1338 ,[M-H]-,225.0880816,Calculated +stearate,Stearic acid,CN,Fatty Acyls,Fatty acids,Saturated FA,HMDB0000827,CHEBI:28842,5281,CCCCCCCCCCCCCCCCCC(O)=O,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",QIQXTHQIDYTFRH-UHFFFAOYSA-N,,C18H36O2,[M],mxp0610 ,[M-H]-,283.2642536,Calculated +taurocholate,Taurocholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000036,CHEBI:28865,6675,"C[C@@H](CCC(=O)NCCS(O)(=O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O |&1:1,13,16,17,18,20,22,24,28,31,33|","InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1",WBWWGRHZICKQGZ-HZAMXZRMSA-N,,C26H45NO7S,[M],mxp0089 ,[M-H]-,514.2843996,Calculated +taurohyodeoxycholate/tauroursodeoxycholate,Taurodeoxycholic acid,CN,Sterol Lipids,Bile acids,C24 bile acids,HMDB0000874,CHEBI:80774,9848818,"C[C@@H](CCC(=O)NCCS(O)(=O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O |&1:1,13,16,17,18,21,23,27,30,32|","InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1",BHTRKEVKTKCXOH-LBSADWJPSA-N,,C26H45NO6S,[M],"mxp0687 ,mxp2769 ",[M-H]-,498.2894846,Calculated \ No newline at end of file diff --git a/inst/extdata/metLinkR/CSVModifiedBroadfilefromVicky20182019.csv b/inst/extdata/metLinkR/CSVModifiedBroadfilefromVicky20182019.csv new file mode 100644 index 0000000..7a07053 --- /dev/null +++ b/inst/extdata/metLinkR/CSVModifiedBroadfilefromVicky20182019.csv @@ -0,0 +1,303 @@ +Compound,BIOCHEMICAL,HMDB_ID,Metabolite,,,,COMP_ID +MQ1,2-aminoadipate,HMDB00510,2-aminoadipate,,,,6146 +MQ103,2-hydroxyglutaric acid,HMDB59655*,2-hydroxyglutarate,,,,NA +MQ2,3-hydroxykynurenine,HMDB00732,3-hydroxykynurenate,,,,22110 +MQ97,3-methyladipate,HMDB00555*,3-methyladipate/pimelate,,,,36749 +MQ4,3-phosphoglycerate,HMDB00807,3-phosphoglycerate,,,,1414;40264 +MQ6,Pyridoxate,HMDB00017,4-pyridoxate,,,,31555 +QI8439,5-hydroxytryptophan,HMDB00472,5-hydroxytryptophan,,,,NA +MQ100,6-phosphogluconate,HMDB01316,6-phosphogluconate,,,,NA +MQ8,Cis-aconitate,HMDB00072*,aconitate,,,,46173 +MQ9,Adenine,HMDB00034,adenine,,,,554 +MQ11,Adipate,HMDB00448,adipate,,,,21134 +MQ14,Adenosine 5'-diphosphate (ADP),HMDB01341,ADP,,,,3108 +MQ5,Glycerol 3-phosphate or Glycerol 3-phosphate (G3P),HMDB00126,alpha-glycerophosphate,,,,43847 +MQ101,2-hydroxybutyrate (AHB),HMDB00008,alpha-hydroxybutyrate,,,,21044 +MQ13,Adenosine 5'-monophosphate (AMP),HMDB00045,AMP,,,,32342 +MQ116,NA,HMDB00538,ATP,,,,NA +MQ102,Beta-hydroxybutyrate,HMDB00011,beta-hydroxybutyrate,,,,NA +QI7469,C14:0 CE,HMDB06725,C14:0 CE,,,,NA +QI14069,1-myristoylglycerophosphocholine (14:0),HMDB10379,C14:0 LPC,,,,35626;45453 +QI4680,"Myristoyl sphingomyelin* or Sphingomyelin (d18:1/14:0, d16:1/16:0)*",HMDB12097,C14:0 SM,,,,42463 +QI7643,C16:0 CE,HMDB00885,C16:0 CE,,,,NA +QI12012,N-palmitoyl-sphingosine (d18:1/16:0),HMDB04949,C16:0 Ceramide (d18:1),,,,44877 +QI3511,1-palmitoyl-GPC (16:0) or 1-palmitoylglycerophosphocholine (16:0),HMDB10382,C16:0 LPC,,,,33955 +TF12,1-palmitoyl-GPC (16:0) or 1-palmitoylglycerophosphocholine (16:0),HMDB10382,C16:0 LPC,,,,33955 +QI3528,1-palmitoyl-GPE (16:0) or 1-palmitoylglycerophosphoethanolamine,HMDB11503,C16:0 LPE,,,,35631 +QI12160,C16:0 SM,HMDB10169,C16:0 SM,,,,NA +TF13,C16:0 SM,HMDB10169,C16:0 SM,,,,NA +QI9634,C16:1 CE,HMDB00658*,C16:1 CE,,,,NA +QI3208,C16:1 LPC,HMDB10383*,C16:1 LPC,,,,NA +QI9305,C18:0 CE,HMDB10368,C18:0 CE,,,,NA +QI13300,1-stearoyl-GPC (18:0) or 1-stearoylglycerophosphocholine (18:0),HMDB10384,C18:0 LPC,,,,33961 +QI13275,1-stearoyl-GPE (18:0) or 1-stearoylglycerophosphoethanolamine,HMDB11130,C18:0 LPE,,,,42398 +TF14,1-stearoyl-GPE (18:0) or 1-stearoylglycerophosphoethanolamine,HMDB11130*,C18:0 LPE-B,,,,42398 +QI5476,Stearoyl sphingomyelin or Stearoyl sphingomyelin (d18:1/18:0),HMDB01348,C18:0 SM,,,,19503 +QI7682,C18:1 CE,HMDB00918*,C18:1 CE,,,,NA +QI3628,1-oleoyl-GPC (18:1) or 1-oleoylglycerophosphocholine (18:1),HMDB02815*,C18:1 LPC,,,,48258 +QI13506,1-oleoyl-GPE (18:1) or 1-oleoylglycerophosphoethanolamine,HMDB11506*,C18:1 LPE,,,,35628 +QI11983,"Oleoyl sphingomyelin or Sphingomyelin (d18:1/18:1, d18:2/18:0)",HMDB12101*,C18:1 SM,,,,37529 +QI9592,C18:2 CE,HMDB00610*,C18:2 CE,,,,NA +QI3332,1-linoleoyl-GPC (18:2) or 1-linoleoylglycerophosphocholine (18:2n6),HMDB10386*,C18:2 LPC,,,,34419 +TF15,1-linoleoyl-GPC (18:2) or 1-linoleoylglycerophosphocholine (18:2n6),HMDB10386*,C18:2 LPC,,,,34419 +QI3352,1-linoleoyl-GPE (18:2)* or 1-linoleoylglycerophosphoethanolamine*,HMDB11507*,C18:2 LPE,,,,36600 +QI7435,C18:3 CE,HMDB10370*,C18:3 CE,,,,NA +QI3493,NA,HMDB10387*,C18:3 LPC,,,,NA +TF16,NA,HMDB11478*,C18:3 LPE,,,,NA +QI3685,Lysope(20:0/0:0),HMDB11511,C20:0 LPE,,,,NA +QI5976,"Arachidoyl sphingomyelin* or Sphingomyelin (d18:1/20:0, d16:1/22:0)*",HMDB12102,C20:0 SM,,,,48490 +TF17,NA,HMDB10391*,C20:1 LPC,,,,NA +TF18,NA,HMDB11512*,C20:1 LPE,,,,NA +QI9560,C20:3 CE,HMDB06736*,C20:3 CE,,,,NA +TF19,C20:3 LPC,HMDB10393*,C20:3 LPC,,,,NA +QI9666,C20:4 CE,HMDB06726,C20:4 CE,,,,NA +QI3358,1-arachidonoyl-GPC (20:4n6) or 1-arachidonoylglycerophosphocholine (20:4n6)*,HMDB10395,C20:4 LPC,,,,33228 +QI3273,1-arachidonoyl-GPE (20:4n6)* or 1-arachidonoylglycerophosphoethanolamine*,HMDB11517,C20:4 LPE,,,,35186 +QI7367,C20:5 CE,HMDB06731,C20:5 CE,,,,NA +TF2,C20:5 LPC,HMDB10397,C20:5 LPC,,,,NA +QI10713,C22:0 Ceramide (d18:1),HMDB04952,C22:0 Ceramide (d18:1),,,,NA +QI4008,NA,HMDB11520,C22:0 LPE,,,,NA +QI6321,Behenoyl sphingomyelin (d18:1/22:0)*,HMDB12103,C22:0 SM,,,,48492 +TF20,Behenoyl sphingomyelin (d18:1/22:0)*,HMDB12103,C22:0 SM,,,,48492 +QI11086,"Euricoyl sphingomyelin* or Sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)*",HMDB12104*,C22:1 SM,,,,48493 +TF21,"Euricoyl sphingomyelin* or Sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)*",HMDB12104*,C22:1 SM,,,,48493 +TF22,NA,HMDB10401*,C22:4 LPC,,,,NA +QI9626,C22:5 CE,HMDB10375*,C22:5 CE,,,,NA +TF23,NA,HMDB10403*,C22:5 LPC,,,,NA +QI7414,C22:6 CE,HMDB06733,C22:6 CE,,,,NA +QI3333,C22:6 LPC,HMDB10404,C22:6 LPC,,,,NA +QI3355,C22:6 LPE,HMDB11526,C22:6 LPE,,,,NA +QI6800,C24:0 Ceramide (d18:1),HMDB04956,C24:0 Ceramide (d18:1),,,,NA +TF24,1-lignoceroyl-GPC (24:0),HMDB10405,C24:0 LPC,,,,49617 +QI10419,C24:0 SM,HMDB11697,C24:0 SM,,,,NA +QI10548,C24:1 Ceramide (d18:1),HMDB04953*,C24:1 Ceramide (d18:1),,,,NA +QI6382,"Nervonoyl sphingomyelin* or Sphingomyelin (d18:1/24:1, d18:2/24:0)*",HMDB12107*,C24:1 SM,,,,47153 +QI5500,C30:0 DAG,HMDB07011*,C30:0 DAG,,,,NA +QI12230,C30:0 PC,HMDB07869*,C30:0 PC,,,,NA +TF3,C30:1 PC,HMDB07870*,C30:1 PC,,,,NA +QI5904,"1,2-dipalmitoylglycerol",HMDB07098*,C32:0 DAG,,,,11953;35727 +QI11709,C32:0 PC,HMDB07871*,C32:0 PC,,,,NA +QI12344,"1,2-dipalmitoyl-GPE (16:0/16:0)*",HMDB08923*,C32:0 PE,,,,57341 +QI11535,C32:1 DAG,HMDB07099*,C32:1 DAG,,,,NA +QI12030,C32:1 PC,HMDB07873*,C32:1 PC,,,,NA +TF10,C32:2 DAG,HMDB07128*,C32:2 DAG,,,,NA +QI4829,C32:2 PC,HMDB07874*,C32:2 PC,,,,NA +QI6252,C34:0 DAG,HMDB07100*,C34:0 DAG,,,,NA +QI5846,1-palmitoyl-2-stearoyl-GPC (16:0/18:0),HMDB07970*,C34:0 PC,,,,52616 +QI11940,C34:0 PE,HMDB08925*,C34:0 PE,,,,NA +QI4978,C34:0 PS,HMDB12356*,C34:0 PS,,,,NA +QI6006,C34:1 DAG,HMDB07102*,C34:1 DAG,,,,NA +QI5561,1-palmitoyl-2-oleoyl-GPC (16:0/18:1),HMDB07972*,C34:1 PC,,,,52461 +QI5826,C34:1 PC plasmalogen-A,HMDB11208*,C34:1 PC plasmalogen-A,,,,NA +QI6123,C34:1 PC plasmalogen-B,HMDB11239*,C34:1 PC plasmalogen-B,,,,NA +QI11384,1-palmitoyl-3-linoleoyl-glycerol (16:0/18:2)* or Palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]*,HMDB07103*,C34:2 DAG,,,,52634 +QI5277,1-palmitoyl-2-linoleoyl-GPC (16:0/18:2),HMDB07973*,C34:2 PC,,,,42446 +QI11317,C34:2 PC plasmalogen,HMDB11210*,C34:2 PC plasmalogen,,,,NA +QI11865,C34:2 PE,HMDB08928*,C34:2 PE,,,,NA +QI5827,C34:2 PE plasmalogen,HMDB08952*,C34:2 PE plasmalogen,,,,NA +QI5461,Palmitoleoyl-linoleoyl-glycerol (16:1/18:2) [1]*,HMDB07132*,C34:3 DAG,,,,54967 +QI4948,C34:3 PC,HMDB08006*,C34:3 PC,,,,NA +TF8,1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)*,HMDB11211*,C34:3 PC plasmalogen,,,,52682 +QI5558,1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)*,HMDB11343*,C34:3 PE plasmalogen,,,,52677 +TF4,C34:4 PC,HMDB07883*,C34:4 PC,,,,NA +QI11383,C34:5 PC plasmalogen,HMDB11214*,C34:5 PC plasmalogen,,,,NA +QI6647,C36:0 DAG,HMDB07158*,C36:0 DAG,,,,NA +QI11569,C36:0 PE,HMDB08991*,C36:0 PE,,,,NA +QI10708,C36:1 DAG,HMDB07216*,C36:1 DAG,,,,NA +QI11168,1-stearoyl-2-oleoyl-GPC (18:0/18:1),HMDB08038*,C36:1 PC,,,,52438 +QI6218,C36:1 PC plasmalogen,HMDB11241*,C36:1 PC plasmalogen,,,,NA +QI5968,1-stearoyl-2-oleoyl-GPE (18:0/18:1),HMDB08993*,C36:1 PE,,,,42448 +QI6161,C36:2 DAG,HMDB07218*,C36:2 DAG,,,,NA +QI5706,1-stearoyl-2-linoleoyl-GPC (18:0/18:2)*,HMDB08039*,C36:2 PC,,,,52452 +QI5981,C36:2 PC plasmalogen,HMDB11243*,C36:2 PC plasmalogen,,,,NA +QI11437,1-stearoyl-2-linoleoyl-GPE(18:0/18:2)*,HMDB08994*,C36:2 PE,,,,52446 +QI10942,C36:2 PE plasmalogen,HMDB09082*,C36:2 PE plasmalogen,,,,NA +QI11262,C36:3 DAG,HMDB07219*,C36:3 DAG,,,,NA +QI11717,C36:3 PC,HMDB08105*,C36:3 PC,,,,NA +QI11178,C36:3 PC plasmalogen,HMDB11244*,C36:3 PC plasmalogen,,,,NA +QI11727,C36:3 PE,HMDB09060*,C36:3 PE,,,,NA +QI5967,C36:3 PE plasmalogen,HMDB11441*,C36:3 PE plasmalogen,,,,NA +QI11543,Linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]*,HMDB07248*,C36:4 DAG,,,,54968 +QI11572,C36:4 PC plasmalogen,HMDB11310*,C36:4 PC plasmalogen,,,,NA +TF5,C36:4 PC-A,HMDB07983*,C36:4 PC-A,,,,NA +QI11861,"1,2-dilinoleoyl-GPC (18:2/18:2)",HMDB08138*,C36:4 PC-B,,,,52603 +QI11860,C36:4 PE,HMDB08937*,C36:4 PE,,,,NA +QI11462,C36:4 PE plasmalogen,HMDB11442*,C36:4 PE plasmalogen,,,,NA +QI5299,C36:5 PC plasmalogen-A,HMDB11221*,C36:5 PC plasmalogen-A,,,,NA +TF9,1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20:4)*,HMDB11220*,C36:5 PC plasmalogen-B,,,,52689 +QI5563,C36:5 PE plasmalogen,HMDB11410*,C36:5 PE plasmalogen,,,,NA +TF6,C38:2 PC,HMDB08270*,C38:2 PC,,,,NA +QI11659,C38:2 PE,HMDB08942*,C38:2 PE,,,,NA +QI11298,C38:3 PC,HMDB08047*,C38:3 PC,,,,NA +QI5732,C38:3 PE plasmalogen,HMDB11384*,C38:3 PE plasmalogen,,,,NA +QI11434,1-stearoyl-2-arachidonoyl-GPC (18:0/20:4),HMDB08048*,C38:4 PC,,,,42450 +QI5986,C38:4 PC plasmalogen,HMDB11252*,C38:4 PC plasmalogen,,,,NA +QI5710,1-stearoyl-2-arachidonoyl-GPE (18:0/20:4),HMDB09003*,C38:4 PE,,,,52447 +QI5810,C38:5 DAG,HMDB07199*,C38:5 DAG,,,,NA +QI11167,C38:5 PE plasmalogen,HMDB11386*,C38:5 PE plasmalogen,,,,NA +QI5239,C38:6 PC,HMDB07991*,C38:6 PC,,,,NA +QI11625,C38:6 PC plasmalogen,HMDB11319*,C38:6 PC plasmalogen,,,,NA +QI11904,C38:6 PE,HMDB09102*,C38:6 PE,,,,NA +QI5680,C38:6 PE plasmalogen,HMDB11387*,C38:6 PE plasmalogen,,,,NA +QI11561,C38:7 PC plasmalogen,HMDB11229*,C38:7 PC plasmalogen,,,,NA +QI11646,C38:7 PE plasmalogen,HMDB11420*,C38:7 PE plasmalogen,,,,NA +QI11482,C40:6 PC,HMDB08057*,C40:6 PC,,,,NA +QI11245,C40:7 PE plasmalogen,HMDB11394*,C40:7 PE plasmalogen,,,,NA +TF7,C40:9 PC,HMDB08731*,C40:9 PC,,,,NA +QI7210,C43:0 TAG,HMDB42062*,C43:0 TAG,,,,NA +QI7095,C43:1 TAG,HMDB42098*,C43:1 TAG,,,,NA +QI10151,C43:2 TAG,HMDB43169*,C43:2 TAG,,,,NA +QI7290,C44:0 TAG,HMDB42063*,C44:0 TAG,,,,NA +QI9778,C45:0 TAG,HMDB42093*,C45:0 TAG,,,,NA +QI9887,C45:1 TAG,HMDB42099*,C45:1 TAG,,,,NA +QI10008,C45:2 TAG,HMDB43170*,C45:2 TAG,,,,NA +QI9693,C46:0 TAG,HMDB10411*,C46:0 TAG,,,,NA +QI9924,C46:2 TAG,HMDB10419*,C46:2 TAG,,,,NA +QI9735,C47:1 TAG,HMDB42100*,C47:1 TAG,,,,NA +QI7295,C47:2 TAG,HMDB42076*,C47:2 TAG,,,,NA +QI9559,C48:0 TAG,HMDB05356*,C48:0 TAG,,,,NA +QI9655,C48:1 TAG,HMDB05359*,C48:1 TAG,,,,NA +QI9764,C48:2 TAG,HMDB05376*,C48:2 TAG,,,,NA +QI7260,C48:3 TAG,HMDB05432*,C48:3 TAG,,,,NA +QI9484,C49:0 TAG,HMDB42095*,C49:0 TAG,,,,NA +QI7452,C49:2 TAG,HMDB11706*,C49:2 TAG,,,,NA +QI7347,C49:3 TAG,HMDB42103*,C49:3 TAG,,,,NA +QI7720,C50:0 TAG,HMDB05357*,C50:0 TAG,,,,NA +QI7624,C50:1 TAG,HMDB05360*,C50:1 TAG,,,,NA +QI7527,C50:2 TAG,HMDB05377*,C50:2 TAG,,,,NA +QI9730,C50:3 TAG,HMDB05433*,C50:3 TAG,,,,NA +QI7300,C50:4 TAG,HMDB05435*,C50:4 TAG,,,,NA +QI7188,C50:5 TAG,HMDB10471*,C50:5 TAG,,,,NA +QI7124,C50:6 TAG,HMDB10497*,C50:6 TAG,,,,NA +QI9326,NA,HMDB31106*,C51:0 TAG,,,,NA +QI9455,NA,HMDB42104*,C51:1 TAG,,,,NA +QI9650,NA,HMDB11701*,C51:3 TAG,,,,NA +QI9244,C52:0 TAG,HMDB05365*,C52:0 TAG,,,,NA +QI7775,C52:1 TAG,HMDB05367*,C52:1 TAG,,,,NA +QI9476,C52:2 TAG,HMDB05369*,C52:2 TAG,,,,NA +QI9576,C52:3 TAG,HMDB05384*,C52:3 TAG,,,,NA +QI7460,C52:4 TAG,HMDB05363*,C52:4 TAG,,,,NA +QI9790,C52:5 TAG,HMDB05380*,C52:5 TAG,,,,NA +QI9906,C52:6 TAG,HMDB05436*,C52:6 TAG,,,,NA +QI7172,C52:7 TAG,HMDB10517*,C52:7 TAG,,,,NA +QI9419,C53:2 TAG,HMDB42196*,C53:2 TAG,,,,NA +QI7625,NA,HMDB43058*,C53:3 TAG,,,,NA +QI9205,C54:1 TAG,HMDB05395*,C54:1 TAG,,,,NA +QI7823,C54:2 TAG,HMDB05403*,C54:2 TAG,,,,NA +QI7701,C54:3 TAG,HMDB05405*,C54:3 TAG,,,,NA +QI7603,C54:4 TAG,HMDB05370*,C54:4 TAG,,,,NA +QI7501,C54:5 TAG,HMDB05385*,C54:5 TAG,,,,NA +QI7395,C54:6 TAG,HMDB05391*,C54:6 TAG,,,,NA +TF11,C54:7 TAG,HMDB05447*,C54:7 TAG,,,,NA +QI7234,C54:8 TAG,HMDB10518*,C54:8 TAG,,,,NA +QI10095,C54:9 TAG,HMDB10498*,C54:9 TAG,,,,NA +QI7900,C55:2 TAG,HMDB42226*,C55:2 TAG,,,,NA +QI9355,C55:3 TAG,HMDB42466*,C55:3 TAG,,,,NA +QI8079,C56:1 TAG,HMDB05396*,C56:1 TAG,,,,NA +QI7175,C56:10 TAG,HMDB10513*,C56:10 TAG,,,,NA +QI7969,C56:2 TAG,HMDB05404*,C56:2 TAG,,,,NA +QI9280,C56:3 TAG,HMDB05410*,C56:3 TAG,,,,NA +QI7730,C56:4 TAG,HMDB05398*,C56:4 TAG,,,,NA +QI9563,C56:6 TAG,HMDB05456*,C56:6 TAG,,,,NA +QI9641,C56:7 TAG,HMDB05462*,C56:7 TAG,,,,NA +QI7402,C56:8 TAG,HMDB05392*,C56:8 TAG,,,,NA +QI9859,C56:9 TAG,HMDB05448*,C56:9 TAG,,,,NA +QI9816,C58:10 TAG,HMDB05476*,C58:10 TAG,,,,NA +QI7247,C58:11 TAG,HMDB10531*,C58:11 TAG,,,,NA +QI7444,C58:9 TAG,HMDB05463*,C58:9 TAG,,,,NA +QI7316,C60:12 TAG,HMDB05478*,C60:12 TAG,,,,NA +MQ16,"Adenosine 3',5'-cyclic monophosphate (cAMP)",HMDB00058,cAMP,,,,2831 +QI12603,Campesterol,HMDB02869,campesterol,,,,33997 +MQ17,NA,HMDB01546,CDP,,,,NA +MQ86,NA,HMDB00626*,chenodeoxycholate/deoxycholate,,,,NA +MQ81,Cholate,HMDB00619,cholate,,,,22842 +QI12606,Cholesterol (Cholest-5-en-3-ol),HMDB00067,cholesterol,,,,63 +MQ18,Citrate,HMDB00094,citrate,,,,1564 +MQ20,NA,HMDB00095,CMP,,,,NA +QI9946,NA,HMDB01072,coenzyme Q10,,,,NA +MQ21,Cystathionine,HMDB00099,cystathionine,,,,15705 +TF25,Cystine,HMDB00192,cystine,,,,56 +MQ22,Cytidine,HMDB00089,cytidine,,,,514 +QI8466,Cytosine,HMDB00630,cytosine,,,,573 +MQ23,NA,HMDB01202,dCMP,,,,NA +MQ24,Dihydroxyacetone,HMDB01473*,DHAP/glyceraldehyde 3P,,,,NA +TF26,NA,HMDB0240212,DMGV,,,,NA +MQ26,NA,HMDB01409,dUMP,,,,NA +MQ27,NA,HMDB01321,erythrose-4-phosphate,,,,NA +MQ29,NA,HMDB00121,folate,,,,NA +MQ30,Glucose (D-glucose),HMDB00122*,fructose/glucose/galactose,,,,48152 +MQ32,Fumarate,HMDB00134*,fumarate/maleate,,,,1643 +TF27,GABA,HMDB00112,GABA,,,,NA +MQ33,GDP,HMDB01201,GDP,,,,NA +MQ34,Glucuronate,HMDB00127,glucuronate,,,,15443 +MQ35,Glutathione oxidized,HMDB03337,glutathione oxidized,,,,NA +MQ82,Glycocholate,HMDB00138,glycocholate,,,,18476 +MQ84,Glycodeoxycholate,HMDB00631*,glycodeoxycholate/glycochenodeoxycholate,,,,18477 +MQ37,GMP,HMDB01397,GMP,,,,NA +MQ38,Guanine,HMDB00132,guanine,,,,32352 +MQ39,Guanosine,HMDB00133,guanosine,,,,1573 +MQ31,NA,HMDB01058*,hexose diphosphate,,,,NA +MQ28,Hexose monophosphate,HMDB00124*,hexose monophosphate,,,,NA +MQ40,Hippurate,HMDB00714,hippurate,,,,15753 +TF28,Homocysteine,HMDB00742,homocysteine,,,,15128;40266 +MQ41,NA,HMDB00676,homocystine,,,,NA +MQ91,4-hydroxyphenylacetate,HMDB00020,hydroxyphenylacetate,,,,541 +MQ44,Hypoxanthine,HMDB00157,hypoxanthine,,,,3127 +MQ45,IMP,HMDB00175,IMP,,,,NA +MQ94,Indolepropionate,HMDB02302,indole-3-propionate,,,,32405 +MQ92,Indolelactate,HMDB00671,indolelactate,,,,18349 +MQ93,3-indoxyl sulfate,HMDB00682,indoxylsulfate,,,,27672 +MQ46,Inosine,HMDB00195,inosine,,,,1123 +MQ104,Myo-inositol,HMDB00211,inositol,,,,1124 +MQ19,Isocitrate,HMDB00193,isocitrate,,,,12110 +TF29,Isoleucine (L-isoleucine),HMDB00172,isoleucine,,,,1125 +TF30,NA,HMDB00704,isoxanthopterin,,,,NA +MQ47,Kynurenine (L-kynurenine),HMDB00684,kynurenine,,,,15140 +MQ48,Lactate,HMDB00190,lactate,,,,527 +MQ49,Lactose,HMDB00186,lactose,,,,567;11454 +TF31,Leucine (L-leucine),HMDB00687,leucine,,,,60 +MQ50,Malic acid,HMDB00744,malate,,,,NA +MQ106,MDA,HMDB06112,MDA,,,,NA +QI8489,Metoprolol,HMDB01932,metoprolol,,,,18037 +TF34,N-acetylhistidine,HMDB32055,N-acetylhistidine,,,,33946 +TF35,N-acetylphenylalanine,HMDB00512,N-acetylphenylalanine,,,,33950 +TF36,N-acetylputrescine,HMDB02064,N-acetylputrescine,,,,37496 +QI3719,Oleic ethanolamide or Oleoyl ethanolamide,HMDB02088,N-oleoylethanolamine,,,,38102 +TF32,"N2,N2-dimethylguanosine",HMDB04824,"N2,N2-dimethylguanosine",,,,35137 +MQ57,Oxalate (ethanedioate),HMDB02329,oxalate,,,,20694 +QI13532,Palmitoyl ethanolamide,HMDB02100,palmithoylethanolamide,,,,38165 +MQ58,Pantothenate,HMDB00210,pantothenate,,,,1508 +MQ64,NA,HMDB01548*,pentose monophosphate,,,,NA +MQ59,PEP,HMDB00263,PEP,,,,NA +TF37,Phenylalanine (L-phenylalanine),HMDB00159,phenylalanine,,,,64 +TF38,Choline phosphate,HMDB01565,phosphocholine,,,,34396 +MQ96,Phosphocreatine,HMDB01511,phosphocreatine,,,,NA +MQ60,NA,HMDB06049,phosphotyrosine,,,,NA +QI15147,Piperine,HMDB29377,piperine,,,,33935 +MQ61,Propionate,HMDB00237,propionate,,,,NA +TF39,Pterin,HMDB00802,pterin,,,,NA +TF40,NA,HMDB00239,pyridoxine,,,,NA +MQ62,Pyruvate,HMDB00243,pyruvate,,,,48990 +MQ63,Oxaloacetate,HMDB00232,quinolinate,,,,47173 +MQ65,2-hydroxyhippurate (salicylurate),HMDB00840,salicylurate,,,,18281 +TF41,Sarcosine or Sarcosine (N-Methylglycine),HMDB00271,sarcosine,,,,1516 +TF42,SDMA,HMDB03334,SDMA,,,,NA +TF43,Solanidine,HMDB03236,solanidine,,,,39788 +MQ66,Sorbitol,HMDB00247,sorbitol,,,,15053 +MQ67,Succinate,HMDB00254,succinate,,,,1437 +MQ69,Sucrose,HMDB00258,sucrose,,,,1519 +MQ83,Taurocholate,HMDB00036,taurocholate,,,,18497 +MQ85,Taurodeoxycholate,HMDB00896*,taurodeoxycholate/taurochenodeoxycholate,,,,12261 +MQ70,Thymine,HMDB00262,thymine,,,,NA +TF45,Tryptophan (L-tryptophan),HMDB00929,tryptophan,,,,54 +TF46,Tyrosine,HMDB00158,tyrosine,,,,1299 +MQ72,UDP,HMDB00295,UDP,,,,NA +MQ73,UDP-galactose/UDP-glucose,HMDB00286*,UDP-galactose/UDP-glucose,,,,NA +MQ74,UDP-glucuronic acid,HMDB00935,UDP-glucuronate,,,,NA +MQ71,NA,HMDB00288,UMP,,,,NA +MQ75,Uracil,HMDB00300,uracil,,,,605 +MQ76,Urate,HMDB00289,urate,,,,1604 +MQ77,Uridine,HMDB00296,uridine,,,,606 +TF47,Valine,HMDB00883,valine,,,,1649 +MQ78,Xanthine,HMDB00292,xanthine,,,,3147 +MQ79,Xanthurenate,HMDB00881,xanthurenate,,,,15679 \ No newline at end of file diff --git a/inst/extdata/metLinkR/HarmInputFiles.csv b/inst/extdata/metLinkR/HarmInputFiles.csv new file mode 100644 index 0000000..dba8635 --- /dev/null +++ b/inst/extdata/metLinkR/HarmInputFiles.csv @@ -0,0 +1,6 @@ +FileNames,ShortFileName,HMDB,Metabolite_Name,PubChem_CID,KEGG,LIPIDMAPS,chebi +SamplefromCOMETS.csv,inputfile,HMDB_ID,metabolite_name,PUBCHEM,NA,NA,NA +2019_Metabolon_Metadata.csv,VickyFile,HMDB,BIOCHEMICAL.NAME,PUBCHEM,KEGG,NA,NA +Metabolon_Annotations_Serum_hmdbformatted.csv,JohnFile,HMDB,CHEMICAL_NAME,PUBCHEM,KEGG,NA,NA +CSVModifiedBroadfilefromVicky20182019.csv,broadfileVicky,HMDB_ID,Metabolite,COMP_ID,NA,NA,NA +Broad_2022Aug_annotations.csv,broadfileEwy,hmdbId,Metabolite,pubChemId,NA,NA,NA \ No newline at end of file diff --git a/inst/extdata/metLinkR/Metabolon_Annotations_Serum_hmdbformatted.csv b/inst/extdata/metLinkR/Metabolon_Annotations_Serum_hmdbformatted.csv new file mode 100644 index 0000000..4e06e23 --- /dev/null +++ b/inst/extdata/metLinkR/Metabolon_Annotations_Serum_hmdbformatted.csv @@ -0,0 +1,1551 @@ +CHEM_ID,LIB_ID,COMP_ID,CHRO_LIB_ENTRY_ID,SUPER_PATHWAY,SUB_PATHWAY,PATHWAY_SORTORDER,TYPE,INCHIKEY,SMILES,CHEMICAL_NAME,PLOT_NAME,,HMDB,PUBCHEM,CHEMSPIDER,KEGG,CAS,PRIMARY_ID +35,400,42370,166164,Amino Acid,Glutamate Metabolism,62,NAMED,DWAKNKKXGALPNW-UHFFFAOYSA-N,OC(C1CCC=N1)=O,S-1-pyrroline-5-carboxylate,S-1-pyrroline-5-carboxylate,,HMDB0001301,pubchem:11966181,chemspider:10140206,kegg:C04322,CAS:2906-39-0,HMDB0001301 +50,400,485,155305,Amino Acid,Polyamine Metabolism,545,NAMED,ATHGHQPFGPMSJY-UHFFFAOYSA-N,NCCCCNCCCN,spermidine,spermidine,,HMDB0001257,pubchem:1102,chemspider:1071,kegg:C00315,CAS:124-20-9,HMDB0001257 +55,400,27665,155829,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,4317,NAMED,LDHMAVIPBRSVRG-UHFFFAOYSA-N,C[N+]1=CC(C([NH-])=O)=CC=C1,1-methylnicotinamide,1-methylnicotinamide,,HMDB0000699,pubchem:457,chemspider:8305504,kegg:C02918,CAS:1005-24-9,HMDB0000699 +62,209,38395,143675,Lipid,"Fatty Acid, Dihydroxy",2031,NAMED,CQSLTKIXAJTQGA-FLIBITNWSA-N,CCCCCC(C(C/C=C\CCCCCCCC(O)=O)O)O,"12,13-DiHOME","12,13-DiHOME",,HMDB0004705,pubchem:10236635,chemspider:8412123,kegg:C14829,CAS:263399-35-5,HMDB0004705 +92,305,38347,147843,Amino Acid,Lysine Metabolism,125,NAMED,FGSBNBBHOZHUBO-UHFFFAOYSA-N,OC(C(CCCC(O)=O)=O)=O,2-oxoadipate,2-oxoadipate,,HMDB0000225,pubchem:71,chemspider:70,kegg:C00322,CAS:3184-35-8,HMDB0000225 +93,305,528,146398,Energy,TCA Cycle,1446,NAMED,KPGXRSRHYNQIFN-UHFFFAOYSA-N,O=C(C(O)=O)CCC(O)=O,alpha-ketoglutarate,alpha-ketoglutarate,,HMDB0000208,pubchem:51,chemspider:50,kegg:C00026,"CAS:328-50-7,22202-68-2,305-72-6",HMDB0000208 +98,209,1417,124553,Amino Acid,Tryptophan Metabolism,272,NAMED,HCZHHEIFKROPDY-UHFFFAOYSA-N,OC1=C(C=CC=C2)C2=NC(C(O)=O)=C1,kynurenate,kynurenate,,HMDB0000715,pubchem:3845,chemspider:3712,kegg:C01717,CAS:492-27-3,HMDB0000715 +111,305,1549,147711,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",428,NAMED,DBXBTMSZEOQQDU-UHFFFAOYSA-N,CC(C(O)=O)CO,3-hydroxyisobutyrate,3-hydroxyisobutyrate,,"HMDB0000023,HMDB0000336",pubchem:11966314,chemspider:10140307,"kegg:C01188,C06001",CAS:2068-83-9,HMDB0000023 +112,305,531,146400,Lipid,Mevalonate Metabolism,3176,NAMED,NPOAOTPXWNWTSH-UHFFFAOYSA-N,CC(CC(O)=O)(CC(O)=O)O,3-hydroxy-3-methylglutarate,3-hydroxy-3-methylglutarate,,HMDB0000355,"pubchem:1662,5459993",chemspider:4573695,kegg:C03761,CAS:503-49-1,HMDB0000355 +117,209,1101,124537,Amino Acid,Tyrosine Metabolism,210,NAMED,QRMZSPFSDQBLIX-UHFFFAOYSA-N,COC1=CC(CC(O)=O)=CC=C1O,homovanillate (HVA),homovanillate (HVA),,HMDB0000118,pubchem:1738,chemspider:5323114,kegg:C05582,CAS:306-08-1,HMDB0000118 +132,400,1414,155361,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1237,NAMED,OSJPPGNTCRNQQC-UHFFFAOYSA-N,OC(C(O)=O)COP(O)(O)=O,3-phosphoglycerate,3-phosphoglycerate,,HMDB0000807,pubchem:724,chemspider:10669764,kegg:C00597,CAS:80731-10-8,HMDB0000807 +136,209,22842,124689,Lipid,Primary Bile Acid Metabolism,3454,NAMED,BHQCQFFYRZLCQQ-OLRQUHAPSA-N,O[C@H]1[C@@]2([H])[C@]3([H])CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)[C@@H](O)C[C@]2([H])[C@@]4(C)CC[C@@H](O)CC4C1,cholate,cholate,,HMDB0000619,pubchem:221493,,kegg:C00695,CAS:81-25-4,HMDB0000619 +143,209,38309,143797,Lipid,"Fatty Acid, Oxidized",2054,NAMED,JVJFIQYAHPMBBX-FNORWQNLSA-N,CCCCCC(/C=C/C=O)O,4-hydroxynonenal,4-hydroxynonenal,,HMDB0004362,pubchem:5283344,chemspider:1630,kegg:C21642,"CAS:128946-65-6,75899-68-2",HMDB0004362 +144,209,541,123169,Amino Acid,Phenylalanine Metabolism,159,NAMED,XQXPVVBIMDBYFF-UHFFFAOYSA-N,OC(CC1=CC=C(C=C1)O)=O,4-hydroxyphenylacetate,4-hydroxyphenylacetate,,HMDB0000020,pubchem:127,chemspider:3881560,kegg:C00642,CAS:156-38-7,HMDB0000020 +158,209,1418,123205,Nucleotide,"Pyrimidine Metabolism, Thymine containing",4281,NAMED,NBAKTGXDIBVZOO-UHFFFAOYSA-N,O=C(NCC1C)NC1=O,"5,6-dihydrothymine","5,6-dihydrothymine",,HMDB0000079,pubchem:93556,chemspider:84456,kegg:C00906,CAS:696-04-8,HMDB0000079 +171,209,3127,124615,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",4121,NAMED,FDGQSTZJBFJUBT-UHFFFAOYSA-N,O=C1C(N=CN2)=C2N=CN1,hypoxanthine,hypoxanthine,,HMDB0000157,"pubchem:790,135398638",chemspider:768,kegg:C00262,CAS:68-94-0,HMDB0000157 +172,400,32352,155912,Nucleotide,"Purine Metabolism, Guanine containing",4184,NAMED,UYTPUPDQBNUYGX-UHFFFAOYSA-N,NC(N1)=NC2=C(NC=N2)C1=O,guanine,guanine,,HMDB0000132,pubchem:135398634,chemspider:744,kegg:C00242,CAS:73-40-5,HMDB0000132 +179,209,38399,143740,Lipid,"Fatty Acid, Dihydroxy",2032,NAMED,XEBKSQSGNGRGDW-YFHOEESVSA-N,CCCCC/C=C\CC(C(CCCCCCCC(O)=O)O)O,"9,10-DiHOME","9,10-DiHOME",,HMDB0004704,pubchem:9966640,chemspider:8142232,kegg:C14828,CAS:263399-34-4,HMDB0004704 +180,209,1105,125969,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1568,NAMED,OYHQOLUKZRVURQ-HZJYTTRNSA-N,OC(CCCCCCC/C=C\C/C=C\CCCCC)=O,linoleate (18:2n6),linoleate (18:2n6),,"HMDB0006270,HMDB0000673",pubchem:5280450,chemspider:4444105,kegg:C01595,CAS:60-33-3,HMDB0006270 +181,209,1645,125740,Lipid,Medium Chain Fatty Acid,1503,NAMED,POULHZVOKOAJMA-UHFFFAOYSA-N,O=C(O)CCCCCCCCCCC,laurate (12:0),laurate (12:0),,HMDB0000638,pubchem:3893,chemspider:3756,kegg:C02679,CAS:143-07-7,HMDB0000638 +182,400,1899,155456,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,4301,NAMED,GJAWHXHKYYXBSV-UHFFFAOYSA-N,OC(C(C=CC=N1)=C1C(O)=O)=O,quinolinate,quinolinate,,HMDB0000232,pubchem:1066,chemspider:1037,kegg:C03722,CAS:89-00-9,HMDB0000232 +189,400,1498,155380,Amino Acid,Lysine Metabolism,116,NAMED,MXNRLFUSFKVQSK-UHFFFAOYSA-N,C[N+](C)(CCCCC(C([O-])=O)N)C,"N6,N6,N6-trimethyllysine","N6,N6,N6-trimethyllysine",,HMDB0001325,pubchem:440120,chemspider:140379,kegg:C03793,CAS:23284-33-5,HMDB0001325 +192,400,37496,156406,Amino Acid,Polyamine Metabolism,538,NAMED,KLZGKIDSEJWEDW-UHFFFAOYSA-N,CC(NCCCCN)=O,N-acetylputrescine,N-acetylputrescine,,HMDB0002064,pubchem:122356,chemspider:109095,kegg:C02714,CAS:18233-70-0,HMDB0002064 +194,209,2829,124831,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",437,NAMED,PYUSHNKNPOHWEZ-UHFFFAOYSA-N,CSCCC(C(O)=O)NC=O,N-formylmethionine,N-formylmethionine,,HMDB0001015,pubchem:439750,chemspider:388809,kegg:C03145,CAS:4289-98-9,HMDB0001015 +197,209,42382,124939,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",446,NAMED,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,OC1C(N2C=NC3=C2N=CN=C3N)OC(CSCCC(N)C(O)=O)C1O,S-adenosylhomocysteine (SAH),S-adenosylhomocysteine (SAH),,HMDB0000939,pubchem:439155,chemspider:16788012,kegg:C00021,CAS:979-92-0,HMDB0000939 +207,209,2831,123233,Nucleotide,"Purine Metabolism, Adenine containing",4143,NAMED,IVOMOUWHDPKRLL-UHFFFAOYSA-N,NC1=NC=NC2=C1N=CN2C3OC(CO4)C(OP4(O)=O)C3O,"adenosine 3',5'-cyclic monophosphate (cAMP)","adenosine 3',5'-cyclic monophosphate (cAMP)",,HMDB0000058,pubchem:6076,chemspider:268,kegg:C00575,CAS:60-92-4,HMDB0000058 +209,400,32342,155907,Nucleotide,"Purine Metabolism, Adenine containing",4140,NAMED,UDMBCSSLTHHNCD-UHFFFAOYSA-N,NC1=NC=NC2=C1N=CN2C3OC(C(C3O)O)COP(O)(O)=O,adenosine 5'-monophosphate (AMP),AMP,,HMDB0000045,pubchem:6083,chemspider:10239183,kegg:C00020,CAS:149022-20-8,HMDB0000045 +212,400,1419,155365,Amino Acid,Polyamine Metabolism,556,NAMED,WUUGFSXJNOTRMR-IOSLPCCCSA-N,NC1=NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@@H](CSC)O3,5-methylthioadenosine (MTA),5-methylthioadenosine (MTA),,HMDB0001173,pubchem:439176,chemspider:388321,kegg:C00170,CAS:2457-80-9,HMDB0001173 +213,209,37114,127643,Nucleotide,"Purine Metabolism, Adenine containing",4155,NAMED,VQAYFKKCNSOZKM-UHFFFAOYSA-N,OC(C1O)C(OC1CO)N(C=N2)C3=C2C(NC)=NC=N3,N6-methyladenosine,N6-methyladenosine,,HMDB0004044,pubchem:102175,chemspider:92307,,CAS:1867-73-8,HMDB0004044 +229,209,1110,125971,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1574,NAMED,YZXBAPSDXZZRGB-DOFZRALJSA-N,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O,arachidonate (20:4n6),arachidonate (20:4n6),,HMDB0001043,pubchem:444899,chemspider:392692,kegg:C00219,CAS:506-32-1,HMDB0001043 +231,400,1638,155435,Amino Acid,Urea cycle; Arginine and Proline Metabolism,483,NAMED,ODKSFYDXXFIFQN-UHFFFAOYSA-N,N=C(N)NCCCC(N)C(O)=O,arginine,arginine,,HMDB0000517,pubchem:6322,chemspider:227,kegg:C00062,CAS:1119-34-2,HMDB0000517 +234,400,443,155304,Amino Acid,Alanine and Aspartate Metabolism,36,NAMED,CKLJMWTZIZZHCS-UHFFFAOYSA-N,NC(C(O)=O)CC(O)=O,aspartate,aspartate,,HMDB0000191,pubchem:5960,chemspider:5745,kegg:C00049,CAS:56-84-8,HMDB0000191 +235,305,1432,145724,Amino Acid,Phenylalanine Metabolism,156,NAMED,CCVYRRGZDBSHFU-UHFFFAOYSA-N,OC(CC1=C(O)C=CC=C1)=O,2-hydroxyphenylacetate,2-hydroxyphenylacetate,,HMDB0000669,pubchem:11970,chemspider:11476,kegg:C05852,CAS:614-75-5,HMDB0000669 +240,209,32197,123321,Amino Acid,Tyrosine Metabolism,181,NAMED,JVGVDSSUAVXRDY-UHFFFAOYSA-N,OC(C(O)=O)CC1=CC=C(O)C=C1,3-(4-hydroxyphenyl)lactate,3-(4-hydroxyphenyl)lactate (HPLA),,HMDB0000755,pubchem:9378,chemspider:9010,kegg:C03672,CAS:6482-98-0,HMDB0000755 +241,209,566,124529,Amino Acid,Phenylalanine Metabolism,150,NAMED,BTNMPGBKDVTSJY-UHFFFAOYSA-N,O=C(C(O)=O)CC1=CC=CC=C1,phenylpyruvate,phenylpyruvate,,HMDB0000205,pubchem:997,chemspider:972,kegg:C00166,CAS:156-06-9,HMDB0000205 +244,400,55,155295,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4240,NAMED,UCMIRNVEIXFBKS-UHFFFAOYSA-N,NCCC(O)=O,beta-alanine,beta-alanine,,HMDB0000056,pubchem:239,chemspider:234,kegg:C00099,"CAS:107-95-9,56-41-7",HMDB0000056 +249,400,1768,155446,Amino Acid,Histidine Metabolism,84,NAMED,CQOVPNPJLQNMDC-ZETCQYMHSA-N,OC([C@H](CC1=CNC=N1)NC(CCN)=O)=O,carnosine,carnosine,,HMDB0000033,pubchem:439224,chemspider:388363,kegg:C00386,CAS:305-84-0,HMDB0000033 +250,402,2137,158009,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,4412,NAMED,QBUVFDKTZJNUPP-YBRAVLHJSA-N,CC1=C(/C=C(N2)/C(C=C)=C(C)C2=O)NC(/C=C3C(CCC(O)=O)=C(C)C(/C=C(N4)\C(C)=C(C=C)C4=O)=N\3)=C1CCC(O)=O,biliverdin,biliverdin,,HMDB0001008,pubchem:5280353,chemspider:10628548,kegg:C00500,"CAS:55482-27-4,55482-27-4",HMDB0001008 +251,400,568,155324,Cofactors and Vitamins,Biotin Metabolism,4385,NAMED,YBJHBAHKTGYVGT-UHFFFAOYSA-N,OC(CCCCC(SC1)C(N2)C1NC2=O)=O,biotin,biotin,,HMDB0000030,pubchem:171548,chemspider:149962,kegg:C00120,CAS:58-85-5,HMDB0000030 +252,305,1437,147106,Energy,TCA Cycle,1449,NAMED,KDYFGRWQOYBRFD-UHFFFAOYSA-N,OC(CCC(O)=O)=O,succinate,succinate,,HMDB0000254,pubchem:1110,chemspider:1078,kegg:C00042,CAS:110-15-6,HMDB0000254 +254,305,542,145710,Lipid,Ketone Bodies,1939,NAMED,WHBMMWSBFZVSSR-UHFFFAOYSA-N,CC(O)CC(O)=O,3-hydroxybutyrate (BHBA),3-hydroxybutyrate (BHBA),,"HMDB0000442,HMDB0000357,HMDB0000011","pubchem:94318,441,92135",chemspider:428,"kegg:C03197,C01089",CAS:625-72-9,HMDB0000442 +264,402,1099,161403,Lipid,Sterol,3196,NAMED,UCTLRSWJYQTBFZ-UHFFFAOYSA-N,CC12C(C3=CC=C4CC(O)CCC4(C)C3CC2)CCC1C(C)CCCC(C)C,7-dehydrocholesterol,7-dehydrocholesterol,,HMDB0000032,pubchem:439423,chemspider:388534,kegg:C01164,CAS:434-16-2,HMDB0000032 +266,402,63,164177,Lipid,Sterol,3193,NAMED,HVYWMOMLDIMFJA-LBHVWCRMSA-N,CC1(C2C(C)CCCC(C)C)C(CC2)C(CC=C3C4(CC[C@H](O)C3)C)C4CC1,cholesterol,cholesterol,,HMDB0000067,"pubchem:5997,6432564,11025495",chemspider:4937803,kegg:C00187,CAS:57-88-5,HMDB0000067 +267,400,34396,156099,Lipid,Phospholipid Metabolism,2234,NAMED,YHHSONZFOIEMCP-UHFFFAOYSA-N,C[N+](C)(CCOP(O)([O-])=O)C,choline phosphate,phosphocholine,,HMDB0001565,pubchem:1014,chemspider:119298,kegg:C00588,CAS:72556-74-2,HMDB0001565 +272,209,5983,126005,Lipid,Corticosteroids,3298,NAMED,OMFXVFTZEKFJBZ-UHFFFAOYSA-N,CC(C(CC1)=CC2=O)(CC2)C3C1C(CCC4C(CO)=O)C4(C)CC3O,corticosterone,corticosterone,,HMDB0001547,pubchem:5753,chemspider:5550,kegg:C02140,CAS:50-22-6,HMDB0001547 +273,209,1769,124819,Lipid,Corticosteroids,3316,NAMED,MFYSYFVPBJMHGN-ZPOLXVRWSA-N,O[C@@]1([C@@](CO)=O)[C@](C2)(C)[C@](CC1)([H])[C@@](CCC3=CC4=O)([H])[C@]([C@@]3(C)CC4)([H])C2=O,cortisone,cortisone,,HMDB0002802,pubchem:222786,chemspider:361685,kegg:C00762,CAS:53-06-5,HMDB0002802 +275,400,513,155307,Amino Acid,Creatine Metabolism,529,NAMED,DDRJAANPRJIHGJ-UHFFFAOYSA-N,CN(C(N1)=N)CC1=O,creatinine,creatinine,,HMDB0000562,pubchem:588,chemspider:568,kegg:C00791,CAS:60-27-5,HMDB0000562 +278,400,35637,156206,Amino Acid,Glutathione Metabolism,576,NAMED,ZUKPVRWZDMRIEO-UHFFFAOYSA-N,NC(C(NCC(O)=O)=O)CS,cysteinylglycine,cysteinylglycine,,HMDB0000078,pubchem:439498,chemspider:58762,kegg:C01419,CAS:19246-18-5,HMDB0000078 +279,400,56,155296,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",462,NAMED,LEVWYRKDKASIDU-UHFFFAOYSA-N,NC(C(O)=O)CSSCC(N)C(O)=O,cystine,cystine,,HMDB0000192,pubchem:67678,chemspider:575,kegg:C00491,CAS:56-89-3,HMDB0000192 +297,402,17747,158164,Lipid,Sphingosines,3160,NAMED,WWUZIQQURGPMPG-CCEZHUSRSA-N,CCCCCCCCCCCCC/C=C/C(C(CO)N)O,sphingosine,sphingosine,,HMDB0000252,pubchem:5280335,chemspider:4510275,kegg:C00319,CAS:123-78-4,HMDB0000252 +302,402,1114,161304,Lipid,Secondary Bile Acid Metabolism,3480,NAMED,KXGVEGMKQFWNSR-OHAQSFBXSA-N,CC12[C@@]([C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H]2O)([H])CC[C@]1([H])[C@]([H])(C)CCC(O)=O,deoxycholate,deoxycholate,,HMDB0000626,"pubchem:222528,440355",chemspider:389318,kegg:C04483,CAS:83-44-3,HMDB0000626 +310,400,15705,155581,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",453,NAMED,ILRYLPWNYFXEMH-UHFFFAOYSA-N,OC(C(CCSCC(N)C(O)=O)N)=O,cystathionine,cystathionine,,HMDB0000099,pubchem:439258,chemspider:811,kegg:C02291,CAS:535-34-2,HMDB0000099 +313,402,17769,158166,Lipid,Sphingolipid Synthesis,3001,NAMED,OTKJDMGTUTTYMP-UHFFFAOYSA-N,CCCCCCCCCCCCCCCC(C(CO)N)O,sphinganine,sphinganine,,HMDB0000269,pubchem:3126,chemspider:3014,kegg:C00836,CAS:3102-56-5,HMDB0000269 +330,305,1643,146876,Energy,TCA Cycle,1450,NAMED,VZCYOOQTPOCHFL-OWOJBTEDSA-N,OC(/C=C/C(O)=O)=O,fumarate,fumarate,,HMDB0000134,pubchem:444972,chemspider:10197150,kegg:C00122,CAS:100-17-8,HMDB0000134 +331,400,36738,156248,Peptide,Gamma-glutamyl Amino Acid,634,NAMED,OWQDWQKWSLFFFR-UHFFFAOYSA-N,O=C(O)C(N)CCC(NC(C(O)=O)CCC(O)=O)=O,gamma-glutamylglutamate,gamma-glutamylglutamate,,HMDB0011737,pubchem:92865,chemspider:83831,kegg:C05282,CAS:1116-22-9,HMDB0011737 +338,305,587,147098,Xenobiotics,Food Component/Plant,4806,NAMED,RGHNJXZEOKUKBD-SQOUGZDYSA-N,OC([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=O,gluconate,gluconate,,HMDB0000625,"pubchem:10690,3085666",chemspider:10240,kegg:C00257,CAS:527-07-1,HMDB0000625 +339,305,396,146390,Lipid,"Fatty Acid, Dicarboxylate",1660,NAMED,JFCQEDHGNNZCLN-UHFFFAOYSA-N,OC(CCCC(O)=O)=O,glutarate (C5-DC),glutarate (C5-DC),,HMDB0000661,"pubchem:743,4418048",chemspider:3618533,kegg:C00489,CAS:110-94-1,HMDB0000661 +340,400,58,160611,Amino Acid,"Glycine, Serine and Threonine Metabolism",1,NAMED,DHMQDGOQFOQNFH-UHFFFAOYSA-N,NCC(O)=O,glycine,glycine,,HMDB0000123,pubchem:750,chemspider:730,kegg:C00037,CAS:56-40-6,HMDB0000123 +342,209,18476,126842,Lipid,Primary Bile Acid Metabolism,3455,NAMED,RFDAIACWWDREDC-FRVQLJSFSA-N,O=C(CNC(CC[C@H]([C@@H]1[C@@]2(C)[C@@H](O)C[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])C[C@@H](O)[C@@]3([H])[C@]2([H])CC1)C)=O)O,glycocholate,glycocholate,,HMDB0000138,pubchem:10140,chemspider:9734,kegg:C01921,"CAS:475-31-0,863-57-0",HMDB0000138 +344,305,43802,147630,Amino Acid,Creatine Metabolism,527,NAMED,BPMFZUMJYQTVII-UHFFFAOYSA-N,NC(NCC(O)=O)=N,guanidinoacetate,guanidinoacetate,,HMDB0000128,pubchem:763,chemspider:743,kegg:C00581,CAS:352-97-6,HMDB0000128 +355,209,59,123153,Amino Acid,Histidine Metabolism,70,NAMED,HNDVDQJCIGZPNO-UHFFFAOYSA-N,NC(C(O)=O)CC1=CN=CN1,histidine,histidine,,HMDB0000177,pubchem:6274,chemspider:752,kegg:C00135,CAS:5934-29-2,HMDB0000177 +356,209,1712,124815,Lipid,Corticosteroids,3306,NAMED,JYGXADMDTFJGBT-VWUMJDOOSA-N,O[C@@]1([C@@](CO)=O)[C@]2(C)[C@](CC1)([H])[C@@](CCC3=CC4=O)([H])[C@]([C@@]3(C)CC4)([H])[C@@H](O)C2,cortisol,cortisol,,HMDB0000063,pubchem:5754,,kegg:C00735,CAS:50-23-7,HMDB0000063 +358,305,590,146416,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",470,NAMED,VVIUBCNYACGLLV-UHFFFAOYSA-N,NCCS(O)=O,hypotaurine,hypotaurine,,HMDB0000965,pubchem:107812,chemspider:96959,kegg:C00519,CAS:300-84-5,HMDB0000965 +361,209,1123,123191,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",4120,NAMED,UGQMRVRMYYASKQ-KQYNXXCUSA-N,O[C@H]1[C@H](N2C(N=CN=C3O)=C3N=C2)O[C@H](CO)[C@H]1O,inosine,inosine,,HMDB0000195,pubchem:6021,chemspider:21241953,kegg:C00294,CAS:58-63-9,HMDB0000195 +362,400,2133,155461,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",4119,NAMED,GRSZFWQUAKGDAV-UHFFFAOYSA-N,OC1C(C(N2C=NC3=C2N=CNC3=O)OC1COP(O)(O)=O)O,inosine 5'-monophosphate (IMP),inosine 5'-monophosphate (IMP),,HMDB0000175,pubchem:8582,chemspider:5482599,kegg:C00130,CAS:4691-65-0,HMDB0000175 +363,305,1124,145716,Lipid,Inositol Metabolism,2202,NAMED,CDAISMWEOUEBRE-GPIVLXJGSA-N,O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O,myo-inositol,myo-inositol,,HMDB0000211,pubchem:892,chemspider:10239179,kegg:C00137,CAS:87-89-8,HMDB0000211 +376,400,1125,155350,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",385,NAMED,AGPKZVBTJJNPAG-UHFFFAOYSA-N,NC(C(O)=O)C(C)CC,isoleucine,isoleucine,,HMDB0000172,pubchem:6306,chemspider:769,"kegg:C06418,C00407,C16424",CAS:73-32-5,HMDB0000172 +381,305,6146,147948,Amino Acid,Lysine Metabolism,123,NAMED,OYIFNHCXNCRBQI-UHFFFAOYSA-N,OC(CCCC(N)C(O)=O)=O,2-aminoadipate,2-aminoadipate,,HMDB0000510,pubchem:92136,chemspider:456,kegg:C00956,"CAS:1118-90-7,542-32-5",HMDB0000510 +391,400,2132,155460,Amino Acid,Urea cycle; Arginine and Proline Metabolism,492,NAMED,RHGKLRLOHDJJDR-UHFFFAOYSA-N,NC(C(O)=O)CCCNC(N)=O,citrulline,citrulline,,HMDB0000904,pubchem:9750,chemspider:810,kegg:C00327,CAS:372-75-8,HMDB0000904 +393,305,567,147468,Carbohydrate,Disaccharides and Oligosaccharides,1305,NAMED,GUBGYTABKSRVRQ-DCSYEGIMSA-N,O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O,lactose,lactose,,HMDB0041627,pubchem:6134,chemspider:5904,kegg:C01970,CAS:5965-66-2,HMDB0041627 +397,400,60,155300,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",332,NAMED,ROHFNLRQFUQHCH-YFKPBYRVSA-N,O=C([C@H](CC(C)C)N)O,leucine,leucine,,HMDB0000687,pubchem:6106,,kegg:C00123,CAS:61-90-5,HMDB0000687 +407,400,1301,155354,Amino Acid,Lysine Metabolism,105,NAMED,KDXKERNSBIXSRK-UHFFFAOYSA-N,NC(C(O)=O)CCCCN,lysine,lysine,,HMDB0003405,pubchem:5962,chemspider:5747,"kegg:C00739,C00047",CAS:56-87-1,HMDB0003405 +409,209,1303,123199,Energy,TCA Cycle,1452,NAMED,BJEPYKJPYRNKOW-UHFFFAOYSA-N,OC(C(O)=O)CC(O)=O,malate,malate,,"HMDB0031518,HMDB0000156,HMDB0000744",pubchem:525,chemspider:510,"kegg:C00149,C00711,C00497",CAS:6915-15-7,HMDB0031518 +413,209,1581,164709,Amino Acid,Tryptophan Metabolism,291,NAMED,DRLFMBDRBRZALE-UHFFFAOYSA-N,COC(C=C1)=CC2=C1NC=C2CCNC(C)=O,melatonin,melatonin,,HMDB0001389,pubchem:896,chemspider:872,"kegg:D08170,C01598",CAS:73-31-4,HMDB0001389 +415,400,1302,155355,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",434,NAMED,FFEARJCKVFRZRR-UHFFFAOYSA-N,CSCCC(N)C(O)=O,methionine,methionine,,HMDB0000696,pubchem:6137,chemspider:5907,kegg:C00073,CAS:63-68-3,HMDB0000696 +418,305,1496,145730,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),1775,NAMED,ZIYVHBGGAOATLY-UHFFFAOYSA-N,O=C(C(C(O)=O)C)O,methylmalonate (MMA),methylmalonate (MMA),,HMDB0000202,pubchem:487,chemspider:473,kegg:C02170,CAS:516-05-2,HMDB0000202 +424,209,1336,125720,Lipid,Long Chain Saturated Fatty Acid,1511,NAMED,IPCSVZSSVZVIGE-UHFFFAOYSA-N,OC(CCCCCCCCCCCCCCC)=O,palmitate (16:0),palmitate (16:0),,HMDB0000220,pubchem:985,chemspider:960,kegg:C00249,CAS:57-10-3,HMDB0000220 +432,400,594,155332,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,4305,NAMED,DFPAKSUCGFBDDF-UHFFFAOYSA-N,NC(C1=CN=CC=C1)=O,nicotinamide,nicotinamide,,HMDB0001406,pubchem:936,chemspider:911,kegg:C00153,CAS:98-92-0,HMDB0001406 +439,209,1358,125724,Lipid,Long Chain Saturated Fatty Acid,1515,NAMED,QIQXTHQIDYTFRH-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC(O)=O,stearate (18:0),stearate (18:0),,HMDB0000827,pubchem:5281,chemspider:5091,kegg:C01530,CAS:57-11-4,HMDB0000827 +444,400,1493,155375,Amino Acid,Urea cycle; Arginine and Proline Metabolism,487,NAMED,AHLPHDHHMVZTML-BYPYZUCNSA-N,O=C(O)[C@@H](N)CCCN,ornithine,ornithine,,HMDB0000214,pubchem:6262,chemspider:6026,kegg:C00077,CAS:3184-13-2,HMDB0000214 +445,305,1505,146440,Nucleotide,"Pyrimidine Metabolism, Orotate containing",4208,NAMED,PXQPEWDEAKTCGB-UHFFFAOYSA-N,O=C(C1=CC(O)=NC(O)=N1)O,orotate,orotate,,HMDB0000226,pubchem:967,chemspider:942,kegg:C00295,CAS:50887-69-9,HMDB0000226 +452,209,33447,126083,Lipid,Long Chain Monounsaturated Fatty Acid,1530,NAMED,SECPZKHBENQXJG-FPLPWBNLSA-N,CCCCCC\C=C/CCCCCCCC(O)=O,palmitoleate (16:1n7),palmitoleate (16:1n7),,HMDB0003229,pubchem:445638,chemspider:393216,kegg:C08362,CAS:373-49-9,HMDB0003229 +460,400,64,155301,Amino Acid,Phenylalanine Metabolism,140,NAMED,COLNVLDHVKWLRT-UHFFFAOYSA-N,NC(C(O)=O)CC1=CC=CC=C1,phenylalanine,phenylalanine,,HMDB0000159,pubchem:6140,chemspider:5910,kegg:C00079,CAS:63-91-2,HMDB0000159 +461,400,42109,156915,Energy,Oxidative Phosphorylation,1469,NAMED,NBIIXXVUZAFLBC-UHFFFAOYSA-N,O=P(O)(O)O,phosphate,phosphate,,HMDB0001429,pubchem:1061,chemspider:1032,kegg:C00009,CAS:7664-38-2,HMDB0001429 +466,209,598,143837,Xenobiotics,Food Component/Plant,5000,NAMED,RLCKHJSFHOZMDR-UHFFFAOYSA-N,CC(CCCC(CCCC(CCCC(C)C)C)C)CC(O)=O,phytanate,phytanate,,HMDB0000801,pubchem:26840,chemspider:10140204,kegg:C01607,CAS:14721-66-5,HMDB0000801 +477,209,38271,151095,Lipid,"Fatty Acid, Branched",1653,NAMED,PAHGJZDQXIOYTH-UHFFFAOYSA-N,CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O,pristanate,pristanate,,HMDB0000795,pubchem:123929,chemspider:110458,,CAS:1189-37-3,HMDB0000795 +480,209,1898,124599,Amino Acid,Urea cycle; Arginine and Proline Metabolism,495,NAMED,ONIBWKKTOPOVIA-UHFFFAOYSA-N,OC(C1CCCN1)=O,proline,proline,,"HMDB0000162,HMDB0003411","pubchem:8988,145742,614",chemspider:128566,"kegg:C00148,C000763",CAS:147-85-3,HMDB0000162 +482,209,527,123163,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1240,NAMED,JVTAAEKCZFNVCJ-UHFFFAOYSA-N,CC(O)C(O)=O,lactate,lactate,,HMDB0000190,pubchem:612,chemspider:592,kegg:C00186,CAS:79-33-4,HMDB0000190 +498,402,1806,165222,Cofactors and Vitamins,Vitamin A Metabolism,4430,NAMED,FPIPGXGPPPQFEQ-OVSJKPMPSA-N,C/C(/C=C/C(C(C)(CCC1)C)=C1C)=C\C=C\C(C)=C\CO,retinol (Vitamin A),retinol (Vitamin A),,HMDB0000305,pubchem:445354,chemspider:393012,kegg:C00473,CAS:68-26-8,HMDB0000305 +501,305,1515,164364,Xenobiotics,Drug - Topical Agents,5960,NAMED,YGSDEFSMJLZEOE-UHFFFAOYSA-N,OC1=C(C(O)=O)C=CC=C1,salicylate,salicylate,,HMDB0001895,pubchem:338,chemspider:331,kegg:C00805,CAS:69-72-7,HMDB0001895 +503,400,1648,155437,Amino Acid,"Glycine, Serine and Threonine Metabolism",10,NAMED,MTCFGRXMJLQNBG-REOHCLBHSA-N,OC([C@@H](N)CO)=O,serine,serine,,HMDB0000187,pubchem:5951,chemspider:5736,kegg:C00065,CAS:56-45-1,HMDB0000187 +504,400,2342,155468,Amino Acid,Tryptophan Metabolism,287,NAMED,QZAYGJVTTNCVMB-UHFFFAOYSA-N,NCCC1=CNC(C=C2)=C1C=C2O,serotonin,serotonin,,HMDB0000259,pubchem:5202,chemspider:5013,kegg:C00780,CAS:153-98-0,HMDB0000259 +507,400,603,155336,Amino Acid,Polyamine Metabolism,552,NAMED,PFNFFQXMRSDOHW-UHFFFAOYSA-N,NCCCNCCCCNCCCN,spermine,spermine,,HMDB0001256,pubchem:1103,chemspider:1072,kegg:C00750,CAS:71-44-3,HMDB0001256 +512,400,2125,155458,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",471,NAMED,XOAAWQZATWQOTB-UHFFFAOYSA-N,NCCS(=O)(O)=O,taurine,taurine,,HMDB0000251,pubchem:1123,chemspider:1091,kegg:C00245,CAS:107-35-7,HMDB0000251 +519,209,1365,125728,Lipid,Long Chain Saturated Fatty Acid,1508,NAMED,TUNFSRHWOTWDNC-UHFFFAOYSA-N,OC(CCCCCCCCCCCCC)=O,myristate (14:0),myristate (14:0),,HMDB0000806,pubchem:11005,chemspider:10539,kegg:C06424,CAS:544-63-8,HMDB0000806 +533,400,1670,155443,Amino Acid,Urea cycle; Arginine and Proline Metabolism,485,NAMED,XSQUKJJJFZCRTK-UHFFFAOYSA-N,O=C(N)N,urea,urea,,HMDB0000294,pubchem:1176,chemspider:1143,kegg:C00086,CAS:57-13-6,HMDB0000294 +535,209,606,123185,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4220,NAMED,DRTQHJPVMGBUCF-UHFFFAOYSA-N,OC1C(N(C=CC2=O)C(N2)=O)OC(CO)C1O,uridine,uridine,,HMDB0000296,pubchem:6029,chemspider:5807,kegg:C00299,CAS:58-96-8,HMDB0000296 +536,209,52602,165330,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4236,NAMED,MXHRCPNRJAMMIM-UHFFFAOYSA-N,O=C(NC1=O)N(C=C1)C(CC2O)OC2CO,2'-deoxyuridine,2'-deoxyuridine,,HMDB0000012,pubchem:13712,chemspider:13118,kegg:C00526,CAS:951-78-0,HMDB0000012 +537,400,607,155340,Amino Acid,Histidine Metabolism,78,NAMED,LOIYMIARKYCTBW-OWOJBTEDSA-N,O=C(O)/C=C/C1=CNC=N1,trans-urocanate,trans-urocanate,,HMDB0000301,pubchem:736715,chemspider:643824,kegg:C00785,CAS:104-98-3,HMDB0000301 +561,400,57,155297,Amino Acid,Glutamate Metabolism,44,NAMED,WHUUTDBJXJRKMK-VKHMYHEASA-N,O=C(O)[C@@H](N)CCC(O)=O,glutamate,glutamate,,HMDB0000148,pubchem:33032,chemspider:591,"kegg:C00025,C00217",CAS:56-86-0,HMDB0000148 +563,400,53,155293,Amino Acid,Glutamate Metabolism,45,NAMED,ZDXPYRJPNDTMRX-VKHMYHEASA-N,OC([C@@H](N)CCC(N)=O)=O,glutamine,glutamine,,HMDB0000641,pubchem:5961,chemspider:5746,kegg:C00064,CAS:56-85-9,HMDB0000641 +564,400,1284,155352,Amino Acid,"Glycine, Serine and Threonine Metabolism",17,NAMED,AYFVYJQAPQTCCC-GBXIJSLDSA-N,N[C@H](C(O)=O)[C@H](O)C,threonine,threonine,,HMDB0000167,pubchem:6288,chemspider:6051,kegg:C00188,CAS:72-19-5,HMDB0000167 +565,400,54,155294,Amino Acid,Tryptophan Metabolism,254,NAMED,QIVBCDIJIAJPQS-VIFPVBQESA-N,O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2,tryptophan,tryptophan,,HMDB0000929,pubchem:6305,chemspider:6066,kegg:C00078,CAS:73-22-3,HMDB0000929 +566,400,1649,155438,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",416,NAMED,KZSNJWFQEVHDMF-BYPYZUCNSA-N,N[C@H](C(O)=O)C(C)C,valine,valine,,HMDB0000883,pubchem:6287,chemspider:6050,kegg:C00183,CAS:72-18-4,HMDB0000883 +572,305,48152,151982,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1223,NAMED,WQZGKKKJIJFFOK-DVKNGEFBSA-N,O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,glucose,glucose,,HMDB0000122,pubchem:5793,chemspider:71358,kegg:C00031,CAS:50-99-7,HMDB0000122 +796,305,4968,152126,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",454,NAMED,TYEYBOSBBBHJIV-UHFFFAOYSA-N,OC(C(CC)=O)=O,alpha-ketobutyrate,alpha-ketobutyrate,,HMDB0000005,pubchem:58,chemspider:2829426,kegg:C00109,CAS:600-18-0,HMDB0000005 +798,209,555,124777,Nucleotide,"Purine Metabolism, Adenine containing",4147,NAMED,OIRDTQYFTABQOQ-KQYNXXCUSA-N,NC1=NC=NC2=C1N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3,adenosine,adenosine,,HMDB0000050,pubchem:60961,chemspider:54923,kegg:C00212,CAS:58-61-7,HMDB0000050 +799,400,3141,155487,Amino Acid,"Glycine, Serine and Threonine Metabolism",7,NAMED,KWIUHFFTVRNATP-UHFFFAOYSA-N,O=C(C[N+](C)(C)C)[O-],betaine,betaine,,HMDB0000043,pubchem:247,"chemspider:19951173,242",kegg:C00719,CAS:107-43-7,HMDB0000043 +800,400,1868,155454,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",455,NAMED,XUJNEKJLAYXESH-REOHCLBHSA-N,SC[C@H](N)C(O)=O,cysteine,cysteine,,HMDB0000574,pubchem:5862,chemspider:5653,kegg:C00097,"CAS:56-89-3,52-90-4",HMDB0000574 +803,305,48153,152039,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",1353,NAMED,WQZGKKKJIJFFOK-DXQLJALPSA-N,O[C@@H]1C(CO)O[C@@H](O)[C@@H](O)[C@H]1O,mannose,mannose,,HMDB0000169,"pubchem:82308,439680,185698,18950",chemspider:141983,"kegg:C00159,C02209,C00936",CAS:3458-28-4,HMDB0000169 +806,400,5086,155492,Amino Acid,"Glycine, Serine and Threonine Metabolism",6,NAMED,FFDGPVCHZBVARC-UHFFFAOYSA-N,CN(C)CC(O)=O,dimethylglycine,dimethylglycine,,HMDB0000092,pubchem:673,chemspider:653,kegg:C03626,CAS:1118-68-9,HMDB0000092 +811,400,1126,155351,Amino Acid,Alanine and Aspartate Metabolism,29,NAMED,QNAYBMKLOCPYGJ-REOHCLBHSA-N,O=C(O)[C@@H](N)C,alanine,alanine,,HMDB0000161,pubchem:5950,chemspider:5735,kegg:C00041,CAS:56-41-7,HMDB0000161 +815,209,1299,124543,Amino Acid,Tyrosine Metabolism,162,NAMED,OUYCCCASQSFEME-QMMMGPOBSA-N,N[C@@H](CC1=CC=C(O)C=C1)C(O)=O,tyrosine,tyrosine,,HMDB0000158,pubchem:6057,chemspider:5833,kegg:C00082,CAS:60-18-4,HMDB0000158 +818,305,15872,147518,Lipid,Fatty Acid Synthesis,1473,NAMED,OFOBLEOULBTSOW-UHFFFAOYSA-N,O=C(O)CC(O)=O,malonate,malonate,,HMDB0000691,pubchem:867,chemspider:844,kegg:C00383,"CAS:26522-22-85-0,141-82-2",HMDB0000691 +821,209,33442,125870,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4222,NAMED,PTJWIQPHWPFNBW-GBNDHIKLSA-N,O[C@]1([H])[C@@](O)([H])[C@](CO)([H])O[C@]1(C2=CNC(NC2=O)=O)[H],pseudouridine,pseudouridine,,HMDB0000767,pubchem:15047,chemspider:21403010,kegg:C02067,CAS:1445-07-4,HMDB0000767 +823,209,42582,123329,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1239,NAMED,LCTONWCANYUPML-UHFFFAOYSA-N,CC(C(O)=O)=O,pyruvate,pyruvate,,HMDB0000243,pubchem:1060,chemspider:96901,kegg:C00022,CAS:127-17-3,HMDB0000243 +825,305,605,146422,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4221,NAMED,ISAKRJDGNUQOIC-UHFFFAOYSA-N,O=C(NC=C1)NC1=O,uracil,uracil,,HMDB0000300,pubchem:1174,chemspider:1141,kegg:C00106,CAS:66-22-8,HMDB0000300 +826,305,15581,146484,Carbohydrate,Pentose Metabolism,1267,NAMED,PYMYPHUHKUWMLA-VPENINKCSA-N,O=C[C@@H]([C@H]([C@@H](CO)O)O)O,xylose,xylose,,HMDB0000098,pubchem:135191,chemspider:85957,kegg:C00181,CAS:609-06-3,HMDB0000098 +827,209,514,123161,Nucleotide,"Pyrimidine Metabolism, Cytidine containing",4252,NAMED,UHDGCWIWMRVCDJ-XVFCMESISA-N,OC[C@@H]1[C@H]([C@H]([C@H](N2C(N=C(C=C2)N)=O)O1)O)O,cytidine,cytidine,,HMDB0000089,pubchem:6175,chemspider:5940,kegg:C00475,CAS:65-46-3,HMDB0000089 +828,305,575,146408,Carbohydrate,Pentose Metabolism,1269,NAMED,SRBFZHDQGSBBOR-SQOUGZDYSA-N,O[C@@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O,arabinose,arabinose,,HMDB0029942,pubchem:66308,chemspider:59687,kegg:C00216,CAS:28697-53-2,HMDB0029942 +848,400,553,155318,Xenobiotics,Tobacco Metabolite,4611,NAMED,UIKROCXWUNQSPJ-VIFPVBQESA-N,O=C1CC[C@@H]([C@]2=CN=CC=C2)N1C,cotinine,cotinine,,HMDB0001046,pubchem:408,chemspider:746405,,CAS:486-56-6,HMDB0001046 +849,400,569,155325,Xenobiotics,Xanthine Metabolism,4591,NAMED,RYYVLZVUVIJVGH-UHFFFAOYSA-N,O=C(N(C)C1=C2N(C)C=N1)N(C)C2=O,caffeine,caffeine,,HMDB0001847,pubchem:2519,chemspider:2424,kegg:C07481,CAS:58-08-2,HMDB0001847 +873,400,5341,155495,Cofactors and Vitamins,Thiamine Metabolism,4421,NAMED,OHQKBYLHTFYNQF-UHFFFAOYSA-N,NC1=C(C[N+]2=CSC(CC[O-])=C2C)C=NC(C)=N1,thiamin (Vitamin B1),thiamin (Vitamin B1),,HMDB0000235,pubchem:1130,,"kegg:DG00125,C00378,D08580",CAS:59-43-8,HMDB0000235 +878,305,48195,153126,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",1347,NAMED,RFSUNEUAIZKAJO-ARQDHWQXSA-N,OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O,fructose,fructose,,HMDB0000660,pubchem:2723872,chemspider:5764,kegg:C00095,CAS:57-48-7,HMDB0000660 +880,400,554,155319,Nucleotide,"Purine Metabolism, Adenine containing",4148,NAMED,GFFGJBXGBJISGV-UHFFFAOYSA-N,NC1=NC=NC2=C1N=CN2,adenine,adenine,,HMDB0000034,pubchem:190,chemspider:185,kegg:C00147,CAS:73-24-5,HMDB0000034 +881,400,573,155326,Nucleotide,"Pyrimidine Metabolism, Cytidine containing",4253,NAMED,OPTASPLRGRRNAP-UHFFFAOYSA-N,NC1=NC(NC=C1)=O,cytosine,cytosine,,HMDB0000630,pubchem:597,chemspider:577,kegg:C00380,CAS:71-30-7,HMDB0000630 +888,209,1642,125736,Lipid,Medium Chain Fatty Acid,1495,NAMED,GHVNFZFCNZKVNT-UHFFFAOYSA-N,CCCCCCCCCC(O)=O,caprate (10:0),caprate (10:0),,HMDB0000511,pubchem:2969,chemspider:2863,kegg:C01571,CAS:334-48-5,HMDB0000511 +891,209,1121,125718,Lipid,Long Chain Saturated Fatty Acid,1513,NAMED,KEMQGTRYUADPNZ-UHFFFAOYSA-N,O=C(O)CCCCCCCCCCCCCCCC,margarate (17:0),margarate (17:0),,HMDB0002259,pubchem:10465,chemspider:10033,,CAS:506-12-7,HMDB0002259 +892,209,1356,125722,Lipid,Long Chain Saturated Fatty Acid,1517,NAMED,ISYWECDDZWTKFF-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCC(O)=O,nonadecanoate (19:0),nonadecanoate (19:0),,HMDB0000772,pubchem:12591,chemspider:12071,kegg:C16535,CAS:646-30-0,HMDB0000772 +893,209,1118,125716,Lipid,Long Chain Saturated Fatty Acid,1518,NAMED,VKOBVWXKNCXXDE-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCC(O)=O,arachidate (20:0),arachidate (20:0),,HMDB0002212,pubchem:10467,chemspider:10035,kegg:C06425,CAS:506-30-9,HMDB0002212 +913,305,15586,146486,Carbohydrate,Glycogen Metabolism,1300,NAMED,GUBGYTABKSRVRQ-ASMJPISFSA-N,O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O)O)O)O,maltose,maltose,,HMDB0000163,pubchem:10991489,chemspider:388469,kegg:C00208,CAS:6363-53-7,HMDB0000163 +917,400,512,155306,Amino Acid,Alanine and Aspartate Metabolism,40,NAMED,DCXYFEDJOCDNAF-REOHCLBHSA-N,NC(C[C@H](N)C(O)=O)=O,asparagine,asparagine,,HMDB0000168,pubchem:6267,chemspider:6031,kegg:C00152,CAS:70-47-3,HMDB0000168 +922,402,1759,211070,Lipid,Dihydroceramides,3013,NAMED,KZTJQXAANJHSCE-OIDHKYIRSA-N,CCCCCCCCCCCCCCCCCC(N[C@H]([C@H](O)CCCCCCCCCCCCCCC)CO)=O,N-stearoyl-sphinganine (d18:0/18:0)*,N-stearoyl-sphinganine (d18:0/18:0)*,,HMDB0011761,pubchem:5283573,chemspider:4446686,,CAS:2304-80-5,HMDB0011761 +923,305,601,145712,Nucleotide,"Pyrimidine Metabolism, Orotate containing",4207,NAMED,UFIVEPVSAGBUSI-UHFFFAOYSA-N,O=C(C(NC1=O)CC(N1)=O)O,dihydroorotate,dihydroorotate,,HMDB03349,pubchem:648,chemspider:628,kegg:C00337,CAS:155-54-4,HMDB03349 +925,209,1644,125738,Lipid,Medium Chain Fatty Acid,1491,NAMED,MNWFXJYAOYHMED-UHFFFAOYSA-N,CCCCCCC(O)=O,heptanoate (7:0),heptanoate (7:0),,HMDB0000666,pubchem:8094,chemspider:7803,kegg:C17714,CAS:111-14-8,HMDB0000666 +926,209,32489,125850,Lipid,Medium Chain Fatty Acid,1490,NAMED,FUZZWVXGSFPDMH-UHFFFAOYSA-N,CCCCCC(O)=O,caproate (6:0),caproate (6:0),,HMDB0000535,pubchem:8892,chemspider:8552,kegg:C01585,CAS:142-62-1,HMDB0000535 +932,209,32492,125852,Lipid,Medium Chain Fatty Acid,1492,NAMED,WWZKQHOCKIZLMA-UHFFFAOYSA-N,CCCCCCCC(O)=O,caprylate (8:0),caprylate (8:0),,HMDB0000482,pubchem:379,chemspider:370,kegg:C06423,CAS:124-07-2,HMDB0000482 +935,305,1519,147116,Carbohydrate,Disaccharides and Oligosaccharides,1326,NAMED,CZMRCDWAGMRECN-UGDNZRGBSA-N,OC[C@]1(O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]([C@@H]([C@@H](CO)O1)O)O,sucrose,sucrose,,HMDB0000258,pubchem:5988,chemspider:5768,kegg:C00089,CAS:57-50-1,HMDB0000258 +980,209,1361,125726,Lipid,Long Chain Saturated Fatty Acid,1510,NAMED,WQEPLUUGTLDZJY-UHFFFAOYSA-N,O=C(O)CCCCCCCCCCCCCC,pentadecanoate (15:0),pentadecanoate (15:0),,HMDB0000826,pubchem:13849,chemspider:13249,kegg:C16537,"CAS:10002-84-2,1002-84-2",HMDB0000826 +1001,400,32306,155905,Amino Acid,Urea cycle; Arginine and Proline Metabolism,513,NAMED,PMMYEEVYMWASQN-DMTCNVIQSA-N,O[C@@H]1C[C@@H](C(O)=O)NC1,trans-4-hydroxyproline,hydroxyproline,,HMDB0000725,pubchem:5810,chemspider:5605,kegg:C01157,CAS:51-35-4,HMDB0000725 +1002,305,1107,146424,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",4134,NAMED,POJWUDADGALRAB-UHFFFAOYSA-N,O=C(N1)C(NC(N)=O)NC1=O,allantoin,allantoin,,HMDB0000462,"pubchem:439714,204,439713",chemspider:199,"kegg:C02348,C01551,C02350",CAS:97-59-6,HMDB0000462 +1004,305,3147,147146,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",4122,NAMED,LRFVTYWOQMYALW-UHFFFAOYSA-N,O=C(N1)C(N=CN2)=C2NC1=O,xanthine,xanthine,,HMDB0000292,pubchem:1188,chemspider:1151,kegg:C00385,CAS:69-89-6,HMDB0000292 +1021,209,1494,123209,Amino Acid,Glutathione Metabolism,579,NAMED,ODHCTXKNWHHXJC-VKHMYHEASA-N,O=C1CC[C@@H]([C@@](O)=O)N1,5-oxoproline,5-oxoproline,,HMDB0000267,"pubchem:439685,7405",chemspider:7127,"kegg:C02237,C01879",CAS:98-79-3,HMDB0000267 +1022,400,1512,155387,Amino Acid,Tryptophan Metabolism,282,NAMED,SIOXPEMLGUPBBT-UHFFFAOYSA-N,O=C(O)C1=NC=CC=C1,picolinate,picolinate,,HMDB0002243,pubchem:1018,chemspider:993,kegg:C10164,CAS:98-98-6,HMDB0002243 +1023,400,1516,155390,Amino Acid,"Glycine, Serine and Threonine Metabolism",5,NAMED,FSYKKLYZXJSNPZ-UHFFFAOYSA-N,CNCC(O)=O,sarcosine,sarcosine,,HMDB0000271,pubchem:1088,chemspider:1057,kegg:C00213,CAS:107-97-1,HMDB0000271 +1024,209,1508,124797,Cofactors and Vitamins,Pantothenate and CoA Metabolism,4337,NAMED,GHOKWGTUZJEAQD-ZETCQYMHSA-N,O=C(NCCC(O)=O)[C@H](O)C(C)(C)CO,pantothenate,pantothenate (Vitamin B5),,HMDB0000210,pubchem:6613,chemspider:6361,kegg:C00864,CAS:137-08-6,HMDB0000210 +1025,400,1444,155369,Amino Acid,Lysine Metabolism,131,NAMED,HXEACLLIILLPRG-UHFFFAOYSA-N,OC(C1NCCCC1)=O,pipecolate,pipecolate,,HMDB0000070,,,,CAS:4043-87-2,HMDB0000070 +1026,400,1600,155428,Lipid,Phospholipid Metabolism,2239,NAMED,SUHOOTKUPISOBE-UHFFFAOYSA-N,NCCOP(O)(O)=O,phosphoethanolamine,phosphoethanolamine (PE),,HMDB0000224,pubchem:1015,chemspider:990,kegg:C00346,CAS:1071-23-4,HMDB0000224 +1052,305,1572,146444,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1243,NAMED,RBNPOMFGQQGHHO-UHFFFAOYSA-N,O=C(O)C(O)CO,glycerate,glycerate,,"HMDB0000139,HMDB0006372","pubchem:439194,752",chemspider:732,kegg:C00258,CAS:600-19-1,HMDB0000139 +1053,400,3155,155489,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4239,NAMED,JSJWCHRYRHKBBW-UHFFFAOYSA-N,OC(CCNC(N)=O)=O,3-ureidopropionate,3-ureidopropionate,,HMDB0000026,pubchem:111,chemspider:109,kegg:C02642,CAS:462-88-4,HMDB0000026 +1082,209,1587,126818,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",336,NAMED,WXNXCEHXYPACJF-ZETCQYMHSA-N,O=C(O)[C@H](CC(C)C)NC(C)=O,N-acetylleucine,N-acetylleucine,,HMDB0011756,pubchem:70912,chemspider:64075,kegg:C02710,CAS:1188-21-2,HMDB0011756 +1083,209,1589,124587,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",435,NAMED,XUYPXLNMDZIRQH-LURJTMIESA-N,O=C(O)[C@H](CCSC)NC(C)=O,N-acetylmethionine,N-acetylmethionine,,HMDB0011745,pubchem:448580,chemspider:395338,kegg:C02712,CAS:65-82-7,HMDB0011745 +1084,209,1591,124807,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",417,NAMED,IHYJTAOFMMMOPX-LURJTMIESA-N,O=C(O)[C@@H](NC(C)=O)C(C)C,N-acetylvaline,N-acetylvaline,,HMDB0011757,pubchem:66789,chemspider:60154,,CAS:96-81-1,HMDB0011757 +1087,209,1552,125983,Lipid,Long Chain Monounsaturated Fatty Acid,1548,NAMED,DPUOLQHDNGRHBS-KTKRTIGZSA-N,OC(CCCCCCCCCCC\C=C/CCCCCCCC)=O,erucate (22:1n9),erucate (22:1n9),,HMDB0002068,"pubchem:8216,5281116",chemspider:7924,kegg:C08316,CAS:112-86-7,HMDB0002068 +1090,402,43807,159596,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,4409,NAMED,BPYKTIZUTYGOLE-KDUUSRDASA-N,CC(C(N\1)=O)=C(C=C)C1=C/C2=C(C)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(C)=C(/C=C4NC(C(C=C)=C/4C)=O)N3)N2,"bilirubin (Z,Z)",bilirubin,,HMDB0000054,pubchem:5280352,chemspider:4444055,kegg:C00486,CAS:635-65-4,HMDB0000054 +1094,209,2761,161549,Amino Acid,Tyrosine Metabolism,245,NAMED,XUIIKFGFIJCVMT-LBPRGKRZSA-N,OC1=C(I)C=C(OC2=C(I)C=C(C[C@H](N)C(O)=O)C=C2I)C=C1I,thyroxine,thyroxine,,HMDB0000248,pubchem:5819,chemspider:5614,kegg:C01829,CAS:51-48-9,HMDB0000248 +1099,209,1573,124583,Nucleotide,"Purine Metabolism, Guanine containing",4183,NAMED,NYHBQMYGNKIUIF-UUOKFMHZSA-N,O=C1C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)=C2N=C(N)N1,guanosine,guanosine,,HMDB0000133,pubchem:6802,chemspider:6544,kegg:C00387,CAS:118-00-3,HMDB0000133 +1102,209,2734,123231,Peptide,Gamma-glutamyl Amino Acid,646,NAMED,VVLXCWVSSLFQDS-QWRGUYRKSA-N,OC(C=C1)=CC=C1C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O,gamma-glutamyltyrosine,gamma-glutamyltyrosine,,HMDB0011741,pubchem:94340,chemspider:85142,,CAS:7432-23-7,HMDB0011741 +1104,400,1584,155418,Xenobiotics,Food Component/Plant,4964,NAMED,KTHADMDGDNYQRX-UHFFFAOYSA-N,O=C(OC)CC1=CNC2=C1C=CC=C2,methyl indole-3-acetate,methyl indole-3-acetate,,HMDB0029738,pubchem:74706,chemspider:67279,,CAS:1912-33-0,HMDB0029738 +1105,402,1561,164189,Cofactors and Vitamins,Tocopherol Metabolism,4361,NAMED,GVJHHUAWPYXKBD-IEOSBIPESA-N,CC1=C2C(O[C@@](CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C)(C)CC2)=C(C)C(C)=C1O,alpha-tocopherol,alpha-tocopherol,,HMDB0001893,pubchem:86472,chemspider:14265,kegg:C02477,"CAS:10191-41-0,59-02-9",HMDB0001893 +1110,209,1585,124585,Amino Acid,Alanine and Aspartate Metabolism,31,NAMED,KTHDTJVBEPMMGL-VKHMYHEASA-N,O=C(O)[C@@H](NC(C)=O)C,N-acetylalanine,N-acetylalanine,,HMDB0000766,pubchem:88064,chemspider:79449,kegg:C02847,CAS:97-69-8,HMDB0000766 +1111,209,1567,124579,Amino Acid,Tyrosine Metabolism,202,NAMED,CGQCWMIAEPEHNQ-UHFFFAOYSA-N,OC(C(O)=O)C1=CC=C(O)C(OC)=C1,vanillylmandelate (VMA),vanillylmandelate (VMA),,HMDB0000291,pubchem:1245,chemspider:1207,kegg:C05584,CAS:55-10-7,HMDB0000291 +1113,209,1558,124571,Amino Acid,Polyamine Metabolism,560,NAMED,UZTFMUBKZQVKLK-UHFFFAOYSA-N,CC(NCCCC(O)=O)=O,4-acetamidobutanoate,4-acetamidobutanoate,,HMDB0003681,pubchem:18189,chemspider:17180,kegg:C02946,CAS:3025-96-5,HMDB0003681 +1114,400,1566,155405,Nucleotide,"Pyrimidine Metabolism, Thymine containing",4284,NAMED,QCHPKSFMDHPSNR-UHFFFAOYSA-N,O=C(O)C(C)CN,3-aminoisobutyrate,3-aminoisobutyrate,,HMDB0002166,pubchem:64956,chemspider:58481,kegg:C05145,"CAS:214139-20-5,10569-72-9",HMDB0002166 +1123,209,1563,125732,Lipid,Primary Bile Acid Metabolism,3457,NAMED,RUDATBOHQWOJDD-LXEZOOAESA-N,C[C@]12CC[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])C[C@@H](O)[C@@]3([H])[C@]1([H])CC[C@@]2(C(CCC(O)=O)C)[H],chenodeoxycholate,chenodeoxycholate,,HMDB0000518,pubchem:10133,,kegg:C02528,"CAS:474-25-9,474-24-9",HMDB0000518 +1124,209,1564,124575,Energy,TCA Cycle,1440,NAMED,KRKNYBCHXYNGOX-UHFFFAOYSA-N,OC(CC(CC(O)=O)(O)C(O)=O)=O,citrate,citrate,,HMDB0000094,pubchem:311,chemspider:305,kegg:C00158,CAS:77-92-9,HMDB0000094 +1125,209,1559,124573,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4232,NAMED,OIVLITBTBDPEFK-UHFFFAOYSA-N,O=C(CCN1)NC1=O,"5,6-dihydrouracil","5,6-dihydrouracil",,HMDB0000076,pubchem:649,chemspider:629,kegg:C00429,CAS:504-07-4,HMDB0000076 +1128,400,42374,156916,Amino Acid,Glutathione Metabolism,580,NAMED,QWCKQJZIFLGMSD-GSVOUGTGSA-N,N[C@H](CC)C(O)=O,2-aminobutyrate,2-aminobutyrate,,HMDB0000452,pubchem:80283,chemspider:388757,kegg:C02356,CAS:1492-24-6,HMDB0000452 +1134,209,1604,124593,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",4132,NAMED,LEHOTFFKMJEONL-UHFFFAOYSA-N,O=C1NC(NC(NC2=O)=O)=C2N1,urate,urate,,HMDB0000289,pubchem:1175,,kegg:C00366,"CAS:120K5305,69-93-2",HMDB0000289 +1135,209,1605,125991,Lipid,Secondary Bile Acid Metabolism,3505,NAMED,RUDATBOHQWOJDD-UZVSRGJWSA-N,O[C@@H]1[C@@]2([H])[C@]3([H])CC[C@@]([C@@H](CCC(O)=O)C)([H])[C@@]3(C)CC[C@]2([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])C1,ursodeoxycholate,ursodeoxycholate,,HMDB0000946,pubchem:31401,chemspider:29131,kegg:C07880,CAS:128-13-2,HMDB0000946 +1137,209,38102,127707,Lipid,Endocannabinoid,2160,NAMED,BOWVQLFMWHZBEF-KTKRTIGZSA-N,O=C(NCCO)CCCCCCC/C=C\CCCCCCCC,oleoyl ethanolamide,oleoyl ethanolamide,,HMDB0002088,pubchem:5283454,chemspider:4446574,,"CAS:111-58-0,11-58-0",HMDB0002088 +1140,400,2730,155470,Peptide,Gamma-glutamyl Amino Acid,635,NAMED,JBFYFLXEJFQWMU-WDSKDSINSA-N,O=C(N)CC[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O,gamma-glutamylglutamine,gamma-glutamylglutamine,,HMDB0011738,pubchem:150914,chemspider:133013,kegg:C05283,CAS:10148-81-9,HMDB0011738 +1141,209,1669,124595,Amino Acid,Tyrosine Metabolism,175,NAMED,KKADPXVIOXHVKN-UHFFFAOYSA-N,OC1=CC=C(CC(C(O)=O)=O)C=C1,4-hydroxyphenylpyruvate,4-hydroxyphenylpyruvate,,HMDB0000707,pubchem:979,chemspider:954,kegg:C01179,CAS:156-39-8,HMDB0000707 +1143,209,40605,223227,Lipid,Short Chain Fatty Acid,1488,NAMED,FERIUCNNQQJTOY-UHFFFAOYSA-N,OC(CCC)=O,butyrate/isobutyrate (4:0),butyrate/isobutyrate (4:0),,HMDB0000039,pubchem:264,chemspider:259,kegg:C00246,CAS:109-92-6,HMDB0000039 +1162,400,32377,155919,Carbohydrate,Aminosugar Metabolism,1419,NAMED,SQVRNKJHWKZAKO-UHFFFAOYSA-N,OC1(C(O)=O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1,N-acetylneuraminate,N-acetylneuraminate,,HMDB0000230,pubchem:439197,chemspider:10292217,kegg:C00270,CAS:131-48-6,HMDB0000230 +1215,400,48149,157725,Carbohydrate,Aminosugar Metabolism,1431,NAMED,YTTRPBWEMMPYSW-VFFCQLMOSA-N,O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](NC(CC(N)C(O)=O)=O)[C@@H]1NC(C)=O,N-acetylglucosaminylasparagine,N-acetylglucosaminylasparagine,,HMDB0000489,pubchem:123826,chemspider:21403014,kegg:C04540,CAS:2776-93-4,HMDB0000489 +1218,400,33963,156059,Lipid,Ketone Bodies,1937,NAMED,WDJHALXBUFZDSR-UHFFFAOYSA-N,O=C(CC(C)=O)O,acetoacetate,acetoacetate,,HMDB0000060,pubchem:96,chemspider:94,kegg:C00164,CAS:3483-11-2,HMDB0000060 +1221,400,27718,155838,Amino Acid,Creatine Metabolism,528,NAMED,CVSVTCORWBXHQV-UHFFFAOYSA-N,CN(C(N)=N)CC(O)=O,creatine,creatine,,HMDB0000064,pubchem:586,chemspider:566,kegg:C00300,CAS:57-00-1,HMDB0000064 +1224,400,18368,155661,Amino Acid,Glutathione Metabolism,578,NAMED,KDJVKDYFFTWHBO-UHFFFAOYSA-N,O=C(NCC(O)=O)C(N)CSSCC(N)C(NCC(O)=O)=O,"cys-gly, oxidized","cys-gly, oxidized",,,pubchem:333293,chemspider:295316,,CAS:7729-20-6,pubchem:333293 +1230,209,18474,124889,Lipid,Estrogenic Steroids,3427,NAMED,JKKFKPJIXZFSSB-DFGXFYAUSA-N,C[C@@](CC1)(C2=O)[C@](CC2)([H])[C@@](CC3)([H])[C@]1([H])C(C=C4)=C3C=C4OS(O)(=O)=O,estrone 3-sulfate,estrone 3-sulfate,,HMDB0001425,pubchem:3001028,chemspider:16740220,kegg:C02538,CAS:438-67-5,HMDB0001425 +1231,209,17805,126039,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1571,NAMED,XSXIVVZCUAHUJO-HZJYTTRNSA-N,O=C(O)CCCCCCCCC/C=C\C/C=C\CCCCC,dihomo-linoleate (20:2n6),dihomolinoleate (20:2n6),,HMDB0005060,pubchem:6439848,chemspider:4944228,kegg:C16525,CAS:2091-39-6,HMDB0005060 +1235,400,18245,155638,Peptide,Gamma-glutamyl Amino Acid,637,NAMED,PXVCMZCJAUJLJP-YUMQZZPRSA-N,O=C(O)[C@@H](N)CCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O,gamma-glutamylhistidine,gamma-glutamylhistidine,,HMDB0029151,pubchem:7017195,chemspider:5380197,,CAS:37460-15-4,HMDB0029151 +1239,209,17945,126830,Lipid,"Fatty Acid, Monohydroxy",1972,NAMED,KIHBGTRZFAVZRV-QGZVFWFLSA-N,OC([C@H](O)CCCCCCCCCCCCCCCC)=O,2-hydroxystearate,2-hydroxystearate,,HMDB0062549,"pubchem:439887,439885,69417",chemspider:62625,"kegg:C03042,C03045",CAS:629-22-1,HMDB0062549 +1242,400,15650,155564,Nucleotide,"Purine Metabolism, Adenine containing",4154,NAMED,GFYLSDSUCHVORB-IOSLPCCCSA-N,N=C1C2=C(N([C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)C=N2)N=CN1C,N1-methyladenosine,1-methyladenosine,,HMDB0003331,pubchem:27476,chemspider:4573813,kegg:C02494,CAS:15763-06-1,HMDB0003331 +1254,209,15122,126021,Lipid,Glycerolipid Metabolism,2842,NAMED,PEDCQBHIVMGVHV-UHFFFAOYSA-N,OC(CO)CO,glycerol,glycerol,,HMDB0000131,pubchem:753,chemspider:733,kegg:C00116,CAS:56-81-5,HMDB0000131 +1256,400,15506,155556,Lipid,Phospholipid Metabolism,2233,NAMED,CRBHXDCYXIISFC-UHFFFAOYSA-N,[O-]CC[N+](C)(C)C,choline,choline,,HMDB0000097,pubchem:305,chemspider:149278,kegg:C00114,CAS:67-48-1,HMDB0000097 +1258,400,57746,213341,Amino Acid,Tryptophan Metabolism,275,NAMED,RWZYAGGXGHYGMB-UHFFFAOYSA-N,OC(C1=CC=CC=C1N)=O,anthranilate,anthranilate,,HMDB0001123,pubchem:227,chemspider:222,kegg:C00108,CAS:118-92-3,HMDB0001123 +1268,400,18369,155662,Peptide,Gamma-glutamyl Amino Acid,639,NAMED,MYFMARDICOWMQP-YUMQZZPRSA-N,CC(C)C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O,gamma-glutamylleucine,gamma-glutamylleucine,,HMDB0011171,pubchem:151023,chemspider:133115,,CAS:2566-39-4,HMDB0011171 +1342,400,12017,155509,Amino Acid,Tyrosine Metabolism,204,NAMED,PFDUUKDQEHURQC-ZETCQYMHSA-N,COC1=C(O)C=CC(C[C@@H](C(O)=O)N)=C1,3-methoxytyrosine,3-methoxytyrosine,,HMDB0001434,pubchem:9307,chemspider:8948,,CAS:300-48-1,HMDB0001434 +1382,402,44619,159615,Xenobiotics,Drug - Psychoactive,5860,NAMED,RTHCYVBBDHJXIQ-UHFFFAOYSA-N,FC(F)(F)C(C=C1)=CC=C1OC(C2=CC=CC=C2)CCNC,fluoxetine,fluoxetine,,HMDB0014615,pubchem:3386,chemspider:3269,kegg:D00326,CAS:59333-67-4,HMDB0014615 +1383,209,12032,126015,Xenobiotics,"Drug - Analgesics, Anesthetics",5375,NAMED,RZVAJINKPMORJF-UHFFFAOYSA-N,OC1=CC=C(NC(C)=O)C=C1,4-acetamidophenol,4-acetamidophenol,,HMDB0001859,pubchem:1983,chemspider:1906,kegg:C06804,CAS:103-90-2,HMDB0001859 +1384,209,12122,124623,Xenobiotics,"Drug - Analgesics, Anesthetics",5391,NAMED,CMWTZPSULFXXJA-VIFPVBQESA-N,COC1=CC=C2C(C=CC([C@H](C)C(O)=O)=C2)=C1,naproxen,naproxen,,HMDB0001923,pubchem:156391,chemspider:137720,kegg:C01517,CAS:22204-53-1,HMDB0001923 +1387,209,12380,151407,Xenobiotics,Drug - Neurological,5843,NAMED,FTALBRSUTCGOEG-UHFFFAOYSA-N,NC1=NC2=CC=C(OC(F)(F)F)C=C2S1,riluzole,riluzole,,HMDB0014878,pubchem:5070,chemspider:4892,kegg:C07937,CAS:1744-22-5,HMDB0014878 +1388,209,2772,152418,Xenobiotics,Drug - Neurological,5811,NAMED,KJADKKWYZYXHBB-UHFFFAOYSA-N,CC1(OC2COC3(OC(C)(OC3C2O1)C)COS(N)(=O)=O)C,topiramate,topiramate,,HMDB0005034,pubchem:5284627,chemspider:4447672,kegg:D00537,CAS:97240-79-4,HMDB0005034 +1442,209,12129,126017,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",363,NAMED,AXFYFNCPONWUHW-UHFFFAOYSA-N,CC(C)(O)CC(O)=O,beta-hydroxyisovalerate,beta-hydroxyisovalerate,,HMDB0000754,pubchem:69362,chemspider:62571,,CAS:625-08-1,HMDB0000754 +1487,209,17799,124883,Xenobiotics,"Drug - Analgesics, Anesthetics",5395,NAMED,HEFNNWSXXWATRW-UHFFFAOYSA-N,CC(C1=CC=C(CC(C)C)C=C1)C(O)=O,ibuprofen,ibuprofen,,HMDB0001925,pubchem:3672,chemspider:3544,kegg:C01588,CAS:15687-27-1,HMDB0001925 +1488,402,32463,158509,Lipid,Endocannabinoid,2168,NAMED,LGEQQWMQCRIYKG-DOFZRALJSA-N,O=C(NCCO)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC,arachidonoyl ethanolamide,arachidonoyl ethanolamide,,HMDB0004080,pubchem:5281969,chemspider:4445241,kegg:C11695,CAS:94421-68-8,HMDB0004080 +1489,402,38165,159012,Lipid,Endocannabinoid,2163,NAMED,HXYVTAGFYLMHSO-UHFFFAOYSA-N,CCCCCCCCCCCCCCCC(NCCO)=O,palmitoyl ethanolamide,palmitoyl ethanolamide,,HMDB0002100,pubchem:4671,chemspider:4509,kegg:C16512,CAS:544-31-0,HMDB0002100 +1506,209,32462,143855,Lipid,Fatty Acid Metabolism (Acyl Glycine),1828,NAMED,YCRHZEHWEYAHCO-HZJYTTRNSA-N,O=C(O)CNC(CCCCCCC/C=C\C/C=C\CCCCC)=O,N-linoleoylglycine,N-linoleoylglycine,,,pubchem:6433346,chemspider:4938516,,CAS:2764-03-6,pubchem:6433346 +1518,402,44877,164219,Lipid,Ceramides,3022,NAMED,YDNKGFDKKRUKPY-TURZORIXSA-N,OC[C@@H]([C@H](O)/C=C/CCCCCCCCCCCCC)NC(CCCCCCCCCCCCCCC)=O,N-palmitoyl-sphingosine (d18:1/16:0),N-palmitoyl-sphingosine (d18:1/16:0),,HMDB0004949,pubchem:5283564,chemspider:4446677,,CAS:24696-26-2,HMDB0004949 +1526,402,19263,164198,Lipid,Phosphatidylethanolamine (PE),2409,NAMED,FHQVHHIBKUMWTI-OTMQOFQLSA-N,CCCCCCCC\C=C/CCCCCCCC(O[C@](COC(CCCCCCCCCCCCCCC)=O)(COP([O-])(OCC[N+]([H])([H])[H])=O)[H])=O,1-palmitoyl-2-oleoyl-GPE (16:0/18:1),1-palmitoyl-2-oleoyl-GPE (16:0/18:1),,HMDB0005320,pubchem:5283496,chemspider:4446615,,CAS:26662-94-2,HMDB0005320 +1528,305,52450,165113,Lipid,Phosphatidylinositol (PI),2537,NAMED,BSNJSZUDOMPYIR-DMDPBSJXSA-N,O=C(CCCCCCC/C=C\C/C=C\CCCCC)O[C@@H](COP(OC1C(O)C(O)C(O)C(O)C1O)(O)=O)COC(CCCCCCCCCCCCCCC)=O,1-palmitoyl-2-linoleoyl-GPI (16:0/18:2),1-palmitoyl-2-linoleoyl-GPI (16:0/18:2),,HMDB0009784,pubchem:46891795,chemspider:21403024,,,HMDB0009784 +1537,402,42446,165129,Lipid,Phosphatidylcholine (PC),2287,NAMED,JLPULHDHAOZNQI-ZTIMHPMXSA-N,O=P([O-])(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OCC[N+](C)(C)C,1-palmitoyl-2-linoleoyl-GPC (16:0/18:2),1-palmitoyl-2-linoleoyl-GPC (16:0/18:2),,HMDB0007973,pubchem:5287971,chemspider:4450224,,CAS:40811-94-7,HMDB0007973 +1538,402,19503,164530,Lipid,Sphingomyelins,3106,NAMED,LKQLRGMMMAHREN-YJFXYUILSA-N,CCCCCCCCCCCCCCCCCC(N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H])=O,stearoyl sphingomyelin (d18:1/18:0),stearoyl sphingomyelin (d18:1/18:0),,HMDB0001348,pubchem:6453725,chemspider:4956085,kegg:C00550,"CAS:85187-10-6,85187-10-6",HMDB0001348 +1539,402,52461,165127,Lipid,Phosphatidylcholine (PC),2284,NAMED,WTJKGGKOPKCXLL-PFDVCBLKSA-N,O=C(CCCCCCC/C=C\CCCCCCCC)O[C@@H](COC(CCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O,1-palmitoyl-2-oleoyl-GPC (16:0/18:1),1-palmitoyl-2-oleoyl-GPC (16:0/18:1),,HMDB0007972,pubchem:6436017,chemspider:4940699,kegg:C13875,"CAS:26853-31-6,26853-31-6",HMDB0007972 +1547,402,54979,208064,Lipid,Ceramides,3026,NAMED,VODZWWMEJITOND-NXCSZAMKSA-N,OC[C@H](NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC,N-stearoyl-sphingosine (d18:1/18:0)*,N-stearoyl-sphingosine (d18:1/18:0)*,,HMDB0004950,pubchem:5283565,chemspider:4446678,,CAS:104404-17-3,HMDB0004950 +1628,209,32346,124921,Lipid,Primary Bile Acid Metabolism,3462,NAMED,GHCZAUBVMUEKKP-AZDOMVTHSA-N,O=C(NCC(O)=O)CC[C@@H](C)[C@@H]1[C@](CC[C@H]2[C@@]3([H])[C@H](O)C[C@@]4([H])C2(C)CC[C@@H](O)C4)(C)[C@]3([H])CC1,glycochenodeoxycholate,glycochenodeoxycholate,,HMDB0000637,pubchem:12544,,kegg:C05466,CAS:16564-43-5,HMDB0000637 +1629,209,18494,124667,Lipid,Primary Bile Acid Metabolism,3463,NAMED,BHTRKEVKTKCXOH-BJLOMENOSA-N,C[C@@]12[C@@]([H])(CC[C@@]2([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[C@@]([C@@H](C[C@]3([H])C[C@H](O)CC4)O)([H])[C@]([C@]34C)([H])CC1,taurochenodeoxycholate,taurochenodeoxycholate,,HMDB0000951,pubchem:387316,chemspider:343282,kegg:C05465,CAS:6009-98-9,HMDB0000951 +1648,209,18497,125762,Lipid,Primary Bile Acid Metabolism,3456,NAMED,WBWWGRHZICKQGZ-HGVCTONRSA-N,C[C@@]12[C@@]([H])(CC[C@]2([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[C@@]([C@H](O)C[C@@]3([H])[C@@]4(CC[C@@H](O)C3)C)([H])[C@@]4([H])C[C@@H]1O,taurocholate,taurocholate,,HMDB0000036,"pubchem:6675,46783527",,kegg:C05122,CAS:145-42-6,HMDB0000036 +1668,209,12261,124839,Lipid,Secondary Bile Acid Metabolism,3490,NAMED,AWDRATDZQPNJFN-RZGBOAIJSA-N,C[C@@]12[C@@]([H])(CC[C@]2([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[C@@](CC[C@@]3([H])[C@@]4(CC[C@@H](O)C3)C)([H])[C@@]4([H])C[C@@H]1O,taurodeoxycholate,taurodeoxycholate,,HMDB0000896,pubchem:2733768,chemspider:2015539,kegg:C05463,CAS:207737-97-1,HMDB0000896 +1869,209,18281,124655,Xenobiotics,Benzoate Metabolism,4467,NAMED,ONJSZLXSECQROL-UHFFFAOYSA-N,O=C(C1=CC=CC=C1O)NCC(O)=O,2-hydroxyhippurate (salicylurate),2-hydroxyhippurate (salicylurate),,HMDB0000840,pubchem:10253,chemspider:9835,kegg:C07588,CAS:487-54-7,HMDB0000840 +2028,400,18037,155637,Xenobiotics,Drug - Cardiovascular,5642,NAMED,IUBSYMUCCVWXPE-UHFFFAOYSA-N,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,metoprolol,metoprolol,,HMDB0001932,pubchem:4171,chemspider:4027,kegg:D02358,CAS:56392-17-7,HMDB0001932 +2029,209,18362,124661,Lipid,"Fatty Acid, Dicarboxylate",1680,NAMED,BDJRBEYXGGNYIS-UHFFFAOYSA-N,O=C(O)CCCCCCCC(O)=O,azelate (C9-DC),azelate (C9-DC),,HMDB0000784,pubchem:2266,chemspider:2179,kegg:C08261,CAS:123-99-9,HMDB0000784 +2048,209,45721,145263,Xenobiotics,"Drug - Analgesics, Anesthetics",5377,NAMED,DVPRQNKJGQEICH-JTQLQIEISA-N,O=C(C)NC1=CC(SC[C@@H](C(O)=O)NC(C)=O)=C(O)C=C1,3-(N-acetyl-L-cystein-S-yl) acetaminophen,3-(N-acetyl-L-cystein-S-yl) acetaminophen,,,pubchem:83967,chemspider:75765,,CAS:52372-86-8,pubchem:83967 +2049,209,37475,127693,Xenobiotics,"Drug - Analgesics, Anesthetics",5378,NAMED,IGTYILLPRJOVFY-UHFFFAOYSA-N,CC(NC1=CC=C(OS(=O)(O)=O)C=C1)=O,4-acetaminophen sulfate,4-acetaminophen sulfate,,HMDB0059911,pubchem:83939,chemspider:75741,kegg:C06804,"CAS:32113-41-0,10066-90-7",HMDB0059911 +2050,209,18467,126840,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1561,NAMED,JAZBEHYOTPTENJ-JLNKQSITSA-N,O=C(O)CCC\C=C/C/C=C\C/C=C\C/C=C\C/C=C\CC,eicosapentaenoate (EPA; 20:5n3),eicosapentaenoate (EPA; 20:5n3),,HMDB0001999,pubchem:446284,chemspider:393682,kegg:C06428,"CAS:10-2005-9,10417-94-4",HMDB0001999 +2051,305,15745,146490,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",410,NAMED,WXUAQHNMJWJLTG-UHFFFAOYSA-N,CC(C(O)=O)CC(O)=O,methylsuccinate,methylsuccinate,,HMDB0001844,pubchem:10349,chemspider:9922,,CAS:498-21-5,HMDB0001844 +2054,305,15765,147158,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",407,NAMED,UKFXDFUAPNAMPJ-UHFFFAOYSA-N,CCC(C(O)=O)C(O)=O,ethylmalonate,ethylmalonate,,HMDB0000622,pubchem:11756,chemspider:11263,,CAS:601-75-2,HMDB0000622 +100000007,400,15500,155554,Lipid,Carnitine Metabolism,1933,NAMED,PHIQHXFUZVPYII-ZCFIWIBFSA-N,[O-]C(C[C@@H](O)C[N+](C)(C)C)=O,carnitine,carnitine,,HMDB0000062,pubchem:288,chemspider:10455,"kegg:C00487,C00308",CAS:461-05-2,HMDB0000062 +100000008,209,15778,124867,Xenobiotics,Benzoate Metabolism,4477,NAMED,WPYMKLBDIGXBTP-UHFFFAOYSA-N,OC(C1=CC=CC=C1)=O,benzoate,benzoate,,HMDB0001870,pubchem:243,chemspider:238,kegg:C00180,CAS:65-85-0,HMDB0001870 +100000010,209,15749,126035,Xenobiotics,Benzoate Metabolism,4575,NAMED,XMIIGOLPHOKFCH-UHFFFAOYSA-N,OC(CCC1=CC=CC=C1)=O,3-phenylpropionate (hydrocinnamate),3-phenylpropionate (hydrocinnamate),,HMDB0000764,pubchem:107,chemspider:10181339,kegg:C05629,CAS:501-52-0,HMDB0000764 +100000011,209,57745,213340,Amino Acid,Phenylalanine Metabolism,155,NAMED,WLJVXDMOQOGPHL-UHFFFAOYSA-N,O=C(O)CC1=CC=CC=C1,phenylacetate,phenylacetate,,HMDB0000209,pubchem:999,chemspider:10181341,kegg:C07086,CAS:103-82-2,HMDB0000209 +100000014,209,15753,124647,Xenobiotics,Benzoate Metabolism,4463,NAMED,QIAFMBKCNZACKA-UHFFFAOYSA-N,O=C(C1=CC=CC=C1)NCC(O)=O,hippurate,hippurate,,HMDB0000714,pubchem:464,chemspider:451,kegg:C01586,CAS:495-69-2,HMDB0000714 +100000015,209,15679,123267,Amino Acid,Tryptophan Metabolism,278,NAMED,FBZONXHGGPHHIY-UHFFFAOYSA-N,OC1=C2C(C(O)=CC(C(O)=O)=N2)=CC=C1,xanthurenate,xanthurenate,,HMDB0000881,pubchem:5699,chemspider:5497,kegg:C02470,CAS:59-007,HMDB0000881 +100000016,209,15730,123269,Lipid,"Fatty Acid, Dicarboxylate",1677,NAMED,TYFQFVWCELRYAO-UHFFFAOYSA-N,OC(CCCCCCC(O)=O)=O,suberate (C8-DC),suberate (C8-DC),,HMDB0000893,pubchem:10457,chemspider:10025,kegg:C08278,CAS:505-48-6,HMDB0000893 +100000036,209,15676,123263,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",394,NAMED,JVQYSWDUAOAHFM-UHFFFAOYSA-N,CCC(C)C(C(O)=O)=O,3-methyl-2-oxovalerate,3-methyl-2-oxovalerate,,HMDB0000491,"pubchem:439286,440877",chemspider:46,"kegg:C03465,C06008,C00671","CAS:51829-07-3,1460-34-0",HMDB0000491 +100000039,400,18374,155665,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",440,NAMED,QEFRNWWLZKMPFJ-YGVKFDHGSA-N,O=C(O)[C@@H](N)CCS(C)=O,methionine sulfoxide,methionine sulfoxide,,HMDB0002005,pubchem:158980,chemspider:139840,kegg:C02989,CAS:3226-65-1,HMDB0002005 +100000042,209,15677,123265,Amino Acid,Histidine Metabolism,72,NAMED,JDHILDINMRGULE-LURJTMIESA-N,N[C@H](C(O)=O)CC1=CN=CN1C,3-methylhistidine,3-methylhistidine,,HMDB0000479,pubchem:64969,chemspider:58494,kegg:C01152,CAS:368-16-1,HMDB0000479 +100000043,209,15736,126033,Xenobiotics,"Drug - Analgesics, Anesthetics",5379,NAMED,IPROLSVTVHAQLE-UHFFFAOYSA-N,OC1C(C(O)=O)OC(OC2=CC=C(NC(C)=O)C=C2)C(O)C1O,4-acetamidophenylglucuronide,4-acetamidophenylglucuronide,,HMDB0010316,"pubchem:4022661,83944",chemspider:3239926,,CAS:120595-80-4,HMDB0010316 +100000044,209,15747,123273,Amino Acid,Histidine Metabolism,87,NAMED,MYYIAHXIVFADCU-QMMMGPOBSA-N,CN1C=NC=C1C[C@@H]([C@@](O)=O)NC(CCN)=O,anserine,anserine,,HMDB0000194,pubchem:112072,chemspider:100482,kegg:C01262,CAS:10030-52-1,HMDB0000194 +100000054,400,15685,155573,Amino Acid,Lysine Metabolism,119,NAMED,YSMODUONRAFBET-AKGZTFGVSA-N,N[C@@H](CCC(O)CN)C(O)=O,5-hydroxylysine,5-hydroxylysine,,HMDB0000450,pubchem:3032849,chemspider:1002,kegg:C16741,CAS:13204-98-3,HMDB0000450 +100000081,209,18486,144833,Xenobiotics,Drug - Antineoplastic,5611,NAMED,FBOZXECLQNJBKD-ZDUSSCGKSA-N,NC1=NC(N)=C(N=C(CN(C)C2=CC=C(C(N[C@H]([C@](O)=O)CCC(O)=O)=O)C=C2)C=N3)C3=N1,methotrexate,methotrexate,,HMDB0014703,pubchem:126941,chemspider:112728,"kegg:C01937,D00142",CAS:59-05-2,HMDB0014703 +100000096,400,15681,155572,Amino Acid,Guanidino and Acetamido Metabolism,563,NAMED,TUHVEAJXIMEOSA-UHFFFAOYSA-N,N=C(N)NCCCC(O)=O,4-guanidinobutanoate,4-guanidinobutanoate,,HMDB0003464,pubchem:500,chemspider:486,kegg:C01035,"CAS:463-003,463-00-3",HMDB0003464 +100000141,209,47892,151549,Cofactors and Vitamins,Lipoate Metabolism,4420,NAMED,AGBQKNBQESQNJD-UHFFFAOYSA-N,O=C(O)CCCCC1SSCC1,alpha-lipoate,alpha-lipoate,,HMDB0001451,pubchem:6112,chemspider:841,kegg:C16241,CAS:1077-28-7,HMDB0001451 +100000257,305,15443,146478,Carbohydrate,Aminosugar Metabolism,1407,NAMED,AEMOLEFTQBMNLQ-QIUUJYRFSA-N,O[C@@H]1O[C@H]([C@](O)=O)[C@@H](O)[C@H](O)[C@H]1O,glucuronate,glucuronate,,HMDB0000127,"pubchem:441478,23677976,94715,65041,444791",chemspider:58552,kegg:C16245,CAS:207300-70-7,HMDB0000127 +100000258,400,43847,157058,Lipid,Glycerolipid Metabolism,2843,NAMED,AWUCVROLDVIAJX-UHFFFAOYSA-N,O=P(O)(OCC(CO)O)O,glycerol 3-phosphate,glycerol 3-phosphate,,HMDB0000126,pubchem:754,chemspider:734,kegg:C0093,CAS:29849-82-9,HMDB0000126 +100000263,400,15716,155583,Amino Acid,Histidine Metabolism,83,NAMED,ACZFBYCNAVEFLC-UHFFFAOYSA-N,OC(C(O)=O)CC1=CN=CN1,imidazole lactate,imidazole lactate,,HMDB0002320,pubchem:793,chemspider:389128,kegg:C05568,CAS:14403-45-3,HMDB0002320 +100000265,400,15140,155539,Amino Acid,Tryptophan Metabolism,267,NAMED,YGPSJZOEDVAXAB-QMMMGPOBSA-N,N[C@H](C(O)=O)CC(C1=CC=CC=C1N)=O,kynurenine,kynurenine,,HMDB0000684,pubchem:161166,chemspider:141580,kegg:C00328,CAS:2922-83-0,HMDB0000684 +100000269,400,15990,155613,Lipid,Phospholipid Metabolism,2237,NAMED,SUHOQUVVVLNYQR-MRVPVSSYSA-N,O=P(OCC[N+](C)(C)C)([O-])OC[C@H](O)CO,glycerophosphorylcholine (GPC),glycerophosphorylcholine (GPC),,HMDB0000086,pubchem:71920,chemspider:571409,kegg:C00670,CAS:28319-77-9,HMDB0000086 +100000282,400,15720,155584,Amino Acid,Glutamate Metabolism,47,NAMED,RFMMMVDNIPUKGG-YFKPBYRVSA-N,O=C(O)CC[C@@H](C(O)=O)NC(C)=O,N-acetylglutamate,N-acetylglutamate,,HMDB0001138,pubchem:70914,chemspider:1266066,kegg:C00624,CAS:5817-08-3,HMDB0001138 +100000295,209,15336,123251,Xenobiotics,Food Component/Plant,5074,NAMED,FEWJPZIEWOKRBE-JCYAYHJZSA-N,OC([C@H](O)[C@@H](O)C(O)=O)=O,tartarate,tartarate,,"HMDB0000956,HMDB0062642","pubchem:444305,875",chemspider:852,"kegg:C00552,C02107,C00898","CAS:87-69-4,6106-24-7",HMDB0000956 +100000406,305,15772,146492,Carbohydrate,Pentose Metabolism,1262,NAMED,HEBKCHPVOIAQTA-ZXFHETKHSA-N,OC[C@@H](O)[C@@H](O)[C@@H](O)CO,ribitol,ribitol,,"HMDB0002917,HMDB0001851,HMDB0000568,HMDB0000508",pubchem:6912,chemspider:10254628,"kegg:C00379,C01904,C00474,C00532",CAS:488-81-3,HMDB0002917 +100000409,305,15667,152132,Xenobiotics,Food Component/Plant,4781,NAMED,BITYXLXUCSKTJS-UHFFFAOYSA-N,OC(CC(O)=O)(C(C)C)C(O)=O,2-isopropylmalate,2-isopropylmalate,,HMDB0000402,pubchem:77,chemspider:76,kegg:C02504,CAS:3237-44-3,HMDB0000402 +100000436,209,18477,123291,Lipid,Secondary Bile Acid Metabolism,3488,NAMED,WVULKSPCQVQLCU-BUXLTGKBSA-N,O=C(NCC(O)=O)CC[C@@H](C)[C@@H]1[C@@]2(C)[C@@H](O)C[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])CC[C@@]3([H])[C@@]2(CC1)[H],glycodeoxycholate,glycodeoxycholate,,HMDB00631,pubchem:3035026,,kegg:C05464,CAS:360-65-6,HMDB00631 +100000437,209,18394,125760,Xenobiotics,Xanthine Metabolism,4594,NAMED,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,O=C(N1C)C(N=CN2)=C2N(C)C1=O,theophylline,theophylline,,HMDB0001889,pubchem:2153,chemspider:2068,kegg:C07130,CAS:58-55-9,HMDB0001889 +100000442,305,18335,146498,Xenobiotics,Food Component/Plant,4906,NAMED,AAWZDTNXLSGCEK-WYWMIBKRSA-N,O[C@@]1([C@](O)(C[C@@](C(O)=O)(C[C@]1(O)[H])O)[H])[H],quinate,quinate,,HMDB0003072,pubchem:6508,chemspider:10246715,kegg:C00296,CAS:77-95-2,HMDB0003072 +100000445,400,18392,155668,Xenobiotics,Xanthine Metabolism,4593,NAMED,YAPQBXQYLJRXSA-UHFFFAOYSA-N,CN1C=NC(N(C(N2)=O)C)=C1C2=O,theobromine,theobromine,,HMDB0002825,pubchem:5429,chemspider:5236,kegg:C07480,CAS:83-67-0,HMDB0002825 +100000447,305,18280,152144,Amino Acid,Tyrosine Metabolism,219,NAMED,WXTMDXOMEHJXQO-UHFFFAOYSA-N,O=C(O)C1=CC(O)=CC=C1O,gentisate,gentisate,,HMDB0000152,pubchem:3469,chemspider:3350,kegg:C00628,CAS:490-79-9,HMDB0000152 +100000453,209,18254,124653,Xenobiotics,Xanthine Metabolism,4592,NAMED,QUNWUDVFRNGTCO-UHFFFAOYSA-N,O=C(N2C)NC1=C(N(C)C=N1)C2=O,paraxanthine,paraxanthine,,HMDB0001860,pubchem:4687,chemspider:4525,kegg:C13747,CAS:611-59-6,HMDB0001860 +100000463,209,18349,124659,Amino Acid,Tryptophan Metabolism,298,NAMED,XGILAAMKEQUXLS-UHFFFAOYSA-N,OC(C(O)=O)CC1=CNC2=C1C=CC=C2,indolelactate,indolelactate,,HMDB0000671,pubchem:92904,chemspider:83867,kegg:C02043,CAS:832-97-3,HMDB0000671 +100000467,209,27672,123315,Amino Acid,Tryptophan Metabolism,322,NAMED,BXFFHSIDQOFMLE-UHFFFAOYSA-N,O=S(OC2=CNC1=CC=CC=C12)(O)=O,3-indoxyl sulfate,3-indoxyl sulfate,,HMDB0000682,pubchem:10258,chemspider:9840,,CAS:2642-37-7,HMDB0000682 +100000491,400,33422,156014,Peptide,Gamma-glutamyl Amino Acid,643,NAMED,XHHOHZPNYFQJKL-QWRGUYRKSA-N,O=C(O)[C@H](CC1=CC=CC=C1)NC(CC[C@@H](C(O)=O)N)=O,gamma-glutamylphenylalanine,gamma-glutamylphenylalanine,,HMDB0000594,pubchem:111299,chemspider:99868,,CAS:7432-24-8,HMDB0000594 +100000551,209,22116,124905,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",343,NAMED,BKAJNAXTPSGJCU-UHFFFAOYSA-N,CC(C)CC(C(O)=O)=O,4-methyl-2-oxopentanoate,4-methyl-2-oxopentanoate,,HMDB0000695,pubchem:70,chemspider:69,kegg:C00233,CAS:816-66-0,HMDB0000695 +100000579,400,22196,221338,Xenobiotics,Drug - Neurological,5838,NAMED,INGSNVSERUZOAK-UHFFFAOYSA-N,O=C(O)C(C1CCCCN1)C2=CC=CC=C2,ritalinic acid,ritalinic acid,,HMDB0042008,pubchem:86863,chemspider:78360,,CAS:19395-41-6,HMDB0042008 +100000580,209,20675,123293,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1220,NAMED,MPCAJMNYNOGXPB-SLPGGIOYSA-N,O[C@@H]1[C@@H](CO)OC[C@H](O)[C@H]1O,"1,5-anhydroglucitol (1,5-AG)","1,5-anhydroglucitol (1,5-AG)",,HMDB0002712,pubchem:64960,,kegg:C07326,CAS:154-58-5,HMDB0002712 +100000584,209,19266,125764,Lipid,Monoacylglycerol,2874,NAMED,RCRCTBLIHCHWDZ-DOFZRALJSA-N,CCCCC\C=C/C\C=C/C\C=C/C/C=C\CCCC(OC(CO)CO)=O,2-arachidonoylglycerol (20:4),2-arachidonoylglycerol (20:4),,HMDB0004666,pubchem:5282280,chemspider:4445451,kegg:C13856,CAS:53847-30-6,HMDB0004666 +100000616,402,52449,208070,Lipid,Phosphatidylinositol (PI),2557,NAMED,KRTOMQDUKGRFDJ-YKOKTLGVSA-N,CCCCCCCCCCCCCCCCCC(OC[C@]([H])(COP(O)(O[C@](C(O)(C(O)(C(O)([C@](O)1[H])[H])[H])[H])([C@]1(O)[H])[H])=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O,1-stearoyl-2-arachidonoyl-GPI (18:0/20:4),1-stearoyl-2-arachidonoyl-GPI (18:0/20:4),,HMDB0009815,,chemspider:21403055,,CAS:383907-33-3,HMDB0009815 +100000626,402,34445,158668,Lipid,Sphingosines,3162,NAMED,DUYSYHSSBDVJSM-KRWOKUGFSA-N,OP([O-])(OC[C@@]([H])([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[NH3+])=O,sphingosine 1-phosphate,sphingosine 1-phosphate,,HMDB0000277,pubchem:5283560,chemspider:4446673,kegg:C06124,CAS:26993-30-6,HMDB0000277 +100000630,209,19260,126848,Lipid,Lysophospholipid,2704,NAMED,JZWNYZVVZXZRRH-YFKVPUFHSA-N,CCCCCCCC\C=C/CCCCCCCC(OC[C@]([H])(COP(O)(OC[C@]([NH3+])(C([O-])=O)[H])=O)O)=O,1-oleoyl-GPS (18:1),1-oleoyl-GPS (18:1),,HMDB0061694,pubchem:85036846,chemspider:7826049,,CAS:326589-90-6,HMDB0061694 +100000639,402,19265,180966,Lipid,Phosphatidylserine (PS),2506,NAMED,AJFWREUFUPEYII-PAHWMLEVSA-N,CCCCCCCCCCCCCCCCCC(OC[C@]([H])(COP(O)(OC[C@]([NH3+])(C([O-])=O)[H])=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)=O,1-stearoyl-2-oleoyl-GPS (18:0/18:1),1-stearoyl-2-oleoyl-GPS (18:0/18:1),,HMDB0010163,pubchem:9547087,chemspider:7826037,,,HMDB0010163 +100000656,209,19324,128173,Lipid,Lysophospholipid,2722,NAMED,MXAFDFDAIFZFET-CLBYPKMISA-N,[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCCCCCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O,1-stearoyl-GPI (18:0),1-stearoyl-GPI (18:0),,HMDB0240261,"pubchem:71581135,42607495",chemspider:21403067,,CAS:796963-93-4,HMDB0240261 +100000657,402,19130,164201,Lipid,Phosphatidylcholine (PC),2279,NAMED,KILNVBDSWZSGLL-KXQOOQHDSA-N,CCCCCCCCCCCCCCCC(OC[C@]([H])(COP([O-])(OCC[N+](C)(C)C)=O)OC(CCCCCCCCCCCCCCC)=O)=O,"1,2-dipalmitoyl-GPC (16:0/16:0)","1,2-dipalmitoyl-GPC (16:0/16:0)",,HMDB0000564,pubchem:452110,chemspider:398235,kegg:D03585,CAS:63-89-8,HMDB0000564 +100000665,209,44675,126139,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1564,NAMED,MBMBGCFOFBJSGT-KUBAVDMBSA-N,CC\C=C/C\C=C/C\C=C/C/C=C\C/C=C\C/C=C\CCC(O)=O,docosahexaenoate (DHA; 22:6n3),docosahexaenoate (DHA; 22:6n3),,HMDB0002183,pubchem:445580,chemspider:393183,kegg:C06429,CAS:6217-54-5,HMDB0002183 +100000672,402,19258,164196,Lipid,Phosphatidylcholine (PC),2263,NAMED,RFVFQQWKPSOBED-PSXMRANNSA-N,CCCCCCCCCCCCCCCC(O[C@](COC(CCCCCCCCCCCCC)=O)(COP([O-])(OCC[N+](C)(C)C)=O)[H])=O,1-myristoyl-2-palmitoyl-GPC (14:0/16:0),1-myristoyl-2-palmitoyl-GPC (14:0/16:0),,HMDB0007869,pubchem:129657,chemspider:114798,,CAS:69525-80-0,HMDB0007869 +100000673,209,21320,127565,Xenobiotics,Drug - Antibiotic,5479,NAMED,GSDSWSVVBLHKDQ-UHFFFAOYSA-N,FC1=C(N2CCN(C)CC2)C3=C4C(C(C(C(O)=O)=CN4C(C)CO3)=O)=C1,ofloxacin,ofloxacin,,HMDB0015296,pubchem:4583,chemspider:4422,"kegg:D00453,C07321,DG00616",CAS:82419-36-1,HMDB0015296 +100000687,209,57614,212170,Xenobiotics,Drug - Antibiotic,5480,NAMED,MYSWGUAQZAJSOK-UHFFFAOYSA-N,OC(C1=CN(C2CC2)C3=CC(N4CCNCC4)=C(F)C=C3C1=O)=O,ciprofloxacin,ciprofloxacin,,HMDB0014677,pubchem:2764,chemspider:2662,kegg:C05349,CAS:85721-33-1,HMDB0014677 +100000706,209,22132,124683,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",347,NAMED,LVRFTAZAXQPQHI-UHFFFAOYSA-N,OC(C(CC(C)C)O)=O,alpha-hydroxyisocaproate,alpha-hydroxyisocaproate,,"HMDB0000665,HMDB00746,HMDB0000624","pubchem:83697,92779,439960",chemspider:75520,kegg:C03264,CAS:10303-64-7,HMDB0000665 +100000707,305,20676,147767,Lipid,"Fatty Acid, Dicarboxylate",1672,NAMED,VZCYOOQTPOCHFL-UHFFFAOYSA-N,O=C(C=CC(O)=O)O,maleate,maleate,,HMDB0000176,pubchem:444266,chemspider:392248,kegg:C01384,CAS:110-16-7,HMDB0000176 +100000708,209,44656,126996,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",351,NAMED,GWYFCOCPABKNJV-UHFFFAOYSA-N,CC(C)CC(O)=O,isovalerate (i5:0),isovalerate (C5),,HMDB0000718,pubchem:10430,chemspider:10001,kegg:C08262,CAS:503-74-2,HMDB0000718 +100000711,209,44620,126992,Xenobiotics,Benzoate Metabolism,4518,NAMED,HOFGLAYWQRGTKC-UHFFFAOYSA-N,O=S(OC1=CC=C(C(C)=O)C=C1)(O)=O,4-acetylphenol sulfate,4-acetylphenyl sulfate,,,pubchem:4684006,chemspider:3872009,,,pubchem:4684006 +100000715,400,48114,157704,Amino Acid,Guanidino and Acetamido Metabolism,562,NAMED,CHJJGSNFBQVOTG-UHFFFAOYSA-N,N=C(N)NC,1-methylguanidine,1-methylguanidine,,HMDB0001522,pubchem:10111,chemspider:28576,kegg:C02294,CAS:22661-87-6,HMDB0001522 +100000726,402,21078,238607,Xenobiotics,Drug - Psychoactive,5911,NAMED,CXOXHMZGEKVPMT-UHFFFAOYSA-N,O=C(N1C)CC(N(C2=CC=CC=C2)C3=C1C=CC(Cl)=C3)=O,Clobazam,Clobazam,,HMDB14493,pubchem:2789,chemspider:2687,kegg:D01253,CAS:22316-47-8,HMDB14493 +100000732,402,64535,238653,Xenobiotics,Drug - Psychoactive,5921,NAMED,DIWRORZWFLOCLC-UHFFFAOYSA-N,O=C(N1)C(O)N=C(C2=CC=CC=C2Cl)C3=C1C=CC(Cl)=C3,lorazepam,lorazepam,,HMDB0014332,pubchem:3958,chemspider:3821,kegg:D00365,CAS:846-49-1,HMDB0014332 +100000733,305,64385,237460,Xenobiotics,"Drug - Analgesics, Anesthetics",5419,NAMED,VYMDGNCVAMGZFE-UHFFFAOYSA-N,O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(C1CCCC)=O,phenylbutazone,phenylbutazone,,HMDB14950,pubchem:4781,chemspider:4617,kegg:C07440,CAS:50-33-9,HMDB14950 +100000740,402,38301,159035,Xenobiotics,Drug - Respiratory,5948,NAMED,MKXZASYAUGDDCJ-CGTJXYLNSA-N,[H][C@]1([C@H]2C3)[C@@](CCCC1)(CCN2C)C4=C3C=CC(OC)=C4,dextromethorphan,dextromethorphan,,HMDB0001920,pubchem:5360696,chemspider:13109865,"kegg:D03744,DG01078,C06947",CAS:18046-32-7,HMDB0001920 +100000743,209,22036,126061,Lipid,"Fatty Acid, Monohydroxy",1961,NAMED,JKRDADVRIYVCCY-UHFFFAOYSA-N,O=C(C(CCCCCC)O)O,2-hydroxyoctanoate,2-hydroxyoctanoate,,HMDB0002264,"pubchem:94180,6995013,5312860",chemspider:84994,,CAS:617-73-2,HMDB0002264 +100000765,209,22177,128187,Xenobiotics,Food Component/Plant,4748,NAMED,JOOXCMJARBKPKM-UHFFFAOYSA-N,CC(CCC(O)=O)=O,levulinate (4-oxovalerate),levulinate (4-oxovalerate),,HMDB0000720,pubchem:11579,chemspider:11091,,CAS:123-76-2,HMDB0000720 +100000773,209,22001,126860,Lipid,"Fatty Acid, Monohydroxy",1981,NAMED,NDPLAKGOSZHTPH-UHFFFAOYSA-N,OC(CC(O)=O)CCCCC,3-hydroxyoctanoate,3-hydroxyoctanoate,,HMDB0001954,pubchem:26613,chemspider:24791,kegg:C20793,CAS:88930-08-9,HMDB0001954 +100000774,209,22130,124681,Amino Acid,Phenylalanine Metabolism,151,NAMED,VOXXWSYKYCBWHO-UHFFFAOYSA-N,OC(C(O)=O)CC1=CC=CC=C1,phenyllactate (PLA),phenyllactate (PLA),,"HMDB0000779,HMDB0000563",pubchem:3848,chemspider:3715,kegg:C05607,CAS:828-01-3,HMDB0000779 +100000776,402,44681,159624,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)",1865,NAMED,XOMRRQXKHMYMOC-UHFFFAOYSA-N,[O-]C(CC(OC(CCCCCCCCCCCCCCC)=O)C[N+](C)(C)C)=O,palmitoylcarnitine (C16),palmitoylcarnitine (C16),,HMDB0000222,pubchem:461,chemspider:448,kegg:C02990,CAS:6865-14-1,HMDB0000222 +100000779,209,22290,128191,Xenobiotics,Drug - Neurological,5813,NAMED,NIJJYAXOARWZEE-UHFFFAOYSA-N,O=C(O)C(CCC)CCC,valproate,valproate (2-propylpentanoate),,HMDB0001877,pubchem:3121,chemspider:3009,kegg:C07185,CAS:99-66-1,HMDB0001877 +100000781,400,32328,155906,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)",1845,NAMED,VVPRQWTYSNDTEA-UHFFFAOYSA-N,O=C(CCCCC)OC(CC([O-])=O)C[N+](C)(C)C,hexanoylcarnitine (C6),hexanoylcarnitine (C6),,HMDB0000756,pubchem:6426853,chemspider:4932273,,CAS:6920-35-0,HMDB0000756 +100000784,400,22206,155811,Xenobiotics,Food Component/Plant,5075,NAMED,DATAGRPVKZEWHA-YFKPBYRVSA-N,N[C@@H](CCC(NCC)=O)C(O)=O,theanine,theanine,,HMDB0034365,pubchem:439378,chemspider:388498,kegg:C01047,CAS:3081-61-6,HMDB0034365 +100000787,305,22185,147184,Amino Acid,Alanine and Aspartate Metabolism,37,NAMED,OTCCIMWXFLJLIA-BYPYZUCNSA-N,OC([C@@H](NC(C)=O)CC(O)=O)=O,N-acetylaspartate (NAA),N-acetylaspartate (NAA),,HMDB0000812,pubchem:65065,chemspider:58576,kegg:C01042,"CAS:997-55-7,997-55-7",HMDB0000812 +100000790,400,22174,238367,Xenobiotics,Drug - Antibiotic,5545,NAMED,QRXWMOHMRWLFEY-UHFFFAOYSA-N,O=C(C1=CC=NC=C1)NN,isoniazid,isoniazid,,HMDB15086,pubchem:3767,chemspider:3635,kegg:C07054,CAS:54-85-3,HMDB15086 +100000792,209,32425,124935,Lipid,Androgenic Steroids,3338,NAMED,CZWCKYRVOZZJNM-DYIPZHMLSA-N,[H][C@@]1(CC[C@]2(C)[C@]3(CCC2=O)[H])[C@@]4(C)C(C[C@H](OS(=O)(O)=O)CC4)=CC[C@]13[H],dehydroepiandrosterone sulfate (DHEA-S),dehydroepiandrosterone sulfate (DHEA-S),,HMDB0001032,pubchem:12594,chemspider:12074,kegg:C04555,CAS:651-48-9,HMDB0001032 +100000802,400,32198,155890,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Short Chain)",1841,NAMED,RDHQFKQIGNGIED-MRVPVSSYSA-N,C[N+](C)(C)C[C@H](OC(C)=O)CC([O-])=O,acetylcarnitine (C2),acetylcarnitine (C2),,HMDB0000201,pubchem:7045767,chemspider:5406074,kegg:C02571,CAS:5080-50-2,HMDB0000201 +100000808,400,22176,155804,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",461,NAMED,NOKPBJYHPHHWAN-REOHCLBHSA-N,N[C@H](C(O)=O)CSS(O)(=O)=O,cysteine s-sulfate,cysteine s-sulfate,,HMDB0000731,pubchem:115015,chemspider:102939,kegg:C05824,CAS:1637-71-4,HMDB0000731 +100000825,209,21126,166572,Xenobiotics,Chemical,6083,NAMED,GCNTZFIIOFTKIY-UHFFFAOYSA-N,OC1=CC=NC=C1,4-hydroxypyridine,4-hydroxypyridine,,,pubchem:12290,chemspider:11787,,CAS:626-64-2,pubchem:12290 +100000840,209,20693,143841,Xenobiotics,Food Component/Plant,5207,NAMED,ROBFUDYVXSDBQM-UHFFFAOYSA-N,O=C(C(O)C(O)=O)O,tartronate (hydroxymalonate),tartronate (hydroxymalonate),,HMDB0035227,pubchem:45,chemspider:44,kegg:C02287,CAS:80-69-3,HMDB0035227 +100000841,209,20694,143843,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,4357,NAMED,MUBZPKHOEPUJKR-UHFFFAOYSA-N,O=C(O)C(O)=O,oxalate (ethanedioate),oxalate (ethanedioate),,HMDB0002329,pubchem:971,chemspider:946,kegg:C00209,CAS:144-62-7,HMDB0002329 +100000846,305,20699,146508,Xenobiotics,Food Component/Plant,4896,NAMED,UNXHWFMMPAWVPI-UHFFFAOYSA-N,OCC(O)C(CO)O,erythritol,erythritol,,HMDB0002994,pubchem:222285,chemspider:13835932,kegg:C00503,CAS:149-32-6,HMDB0002994 +100000856,209,20710,124893,Xenobiotics,Chemical,6206,NAMED,LENZDBCJOHFCAS-UHFFFAOYSA-N,NC(CO)(CO)CO,trizma acetate,trizma acetate,,,pubchem:16218782,chemspider:73346,kegg:C07182,CAS:6850-28-8,pubchem:16218782 +100000861,400,21132,155745,Xenobiotics,Food Component/Plant,4774,NAMED,GGOZGYRTNQBSSA-UHFFFAOYSA-N,OC1=NC=CC=C1O,"2,3-dihydroxypyridine","2,3-dihydroxypyridine",,,pubchem:28115,chemspider:26153,,CAS:16867-04-2,pubchem:28115 +100000862,209,21133,126055,Xenobiotics,Benzoate Metabolism,4487,NAMED,FJKROLUGYXJWQN-UHFFFAOYSA-N,OC1=CC=C(C(O)=O)C=C1,4-hydroxybenzoate,4-hydroxybenzoate,,HMDB0000500,pubchem:135,chemspider:132,kegg:C00156,CAS:99-96-7,HMDB0000500 +100000870,209,21151,124899,Xenobiotics,Food Component/Plant,5042,NAMED,CVHZOJJKTDOEJC-UHFFFAOYSA-N,O=S(C1=CC=CC=C1C2=O)(N2)=O,saccharin,saccharin,,HMDB0029723,pubchem:5143,chemspider:4959,kegg:C12283,CAS:81-07-2,HMDB0029723 +100000900,400,21025,155725,Xenobiotics,Chemical,6165,NAMED,NBZBKCUXIYYUSX-UHFFFAOYSA-N,O=C(O)CNCC(O)=O,iminodiacetate (IDA),iminodiacetate (IDA),,HMDB0011753,pubchem:8897,chemspider:8557,kegg:C19911,CAS:142-73-4,HMDB0011753 +100000924,209,21184,126057,Lipid,Monoacylglycerol,2856,NAMED,RZRNAYUHWVFMIP-KTKRTIGZSA-N,O=C(OCC(O)CO)CCCCCCC/C=C\CCCCCCCC,1-oleoylglycerol (18:1),1-oleoylglycerol (18:1),,HMDB0011567,pubchem:5283468,chemspider:4446588,,CAS:111-03-5,HMDB0011567 +100000936,209,44526,124713,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",423,NAMED,QHKABHOOEWYVLI-UHFFFAOYSA-N,OC(C(C(C)C)=O)=O,3-methyl-2-oxobutyrate,3-methyl-2-oxobutyrate,,HMDB0000019,pubchem:49,chemspider:48,kegg:C00141,CAS:3715-29-5,HMDB0000019 +100000943,209,21232,126858,Lipid,Monoacylglycerol,2872,NAMED,UPWGQKDVAURUGE-KTKRTIGZSA-N,O=C(OC(CO)CO)CCCCCCC/C=C\CCCCCCCC,2-oleoylglycerol (18:1),2-oleoylglycerol (18:1),,HMDB0011537,pubchem:5319879,chemspider:4478086,,CAS:3443-84-3,HMDB0011537 +100000961,400,22137,155792,Amino Acid,Urea cycle; Arginine and Proline Metabolism,493,NAMED,QUOGESRFPZDMMT-YFKPBYRVSA-N,N[C@H](C(O)=O)CCCCNC(N)=N,homoarginine,homoarginine,,HMDB0000670,pubchem:9085,chemspider:8732,kegg:C01924,CAS:156-86-5,HMDB0000670 +100000963,400,22138,155793,Amino Acid,Urea cycle; Arginine and Proline Metabolism,494,NAMED,XIGSAGMEBXLVJJ-YFKPBYRVSA-N,N[C@H](C(O)=O)CCCCNC(N)=O,homocitrulline,homocitrulline,,HMDB0000679,pubchem:65072,chemspider:58582,kegg:C02427,CAS:1190-49-4,HMDB0000679 +100000967,402,22154,158341,Peptide,Polypeptide,1065,NAMED,QXZGBUJJYSLZLT-FDISYFBBSA-N,O=C(N[C@H](C(N[C@H](C(N1[C@H](C(N[C@H](C(N[C@@H](CCCNC(N)=N)C(O)=O)=O)CC2=CC=CC=C2)=O)CCC1)=O)CO)=O)CC3=CC=CC=C3)CNC([C@H]4N(C([C@H]5N(C([C@H](CCCNC(N)=N)N)=O)CCC5)=O)CCC4)=O,bradykinin,bradykinin,,HMDB0004246,pubchem:439201,chemspider:388341,kegg:C00306,CAS:58-82-2,HMDB0004246 +100000979,209,22112,164719,Xenobiotics,Benzoate Metabolism,4474,NAMED,OLSDAJRAVOVKLG-UHFFFAOYSA-N,OC(C(O)C1=CC=CC(O)=C1)=O,3-hydroxymandelate,3-hydroxymandelate,,HMDB0000750,pubchem:86957,chemspider:78444,,CAS:17119-15-2,HMDB0000750 +100000984,400,27605,235039,Xenobiotics,Drug - Antibiotic,5528,NAMED,MQJKPEGWNLWLTK-UHFFFAOYSA-N,O=S(C1=CC=C(N)C=C1)(C2=CC=C(N)C=C2)=O,dapson,dapson,,HMDB0014395,pubchem:2955,chemspider:2849,"kegg:C07666,D00592",CAS:80-08-0,HMDB0014395 +100000987,209,32506,125864,Lipid,Monoacylglycerol,2873,NAMED,IEPGNWMPIFDNSD-HZJYTTRNSA-N,O=C(OC(CO)CO)CCCCCCC/C=C\C/C=C\CCCCC,2-linoleoylglycerol (18:2),2-linoleoylglycerol (18:2),,HMDB0011538,pubchem:5365676,chemspider:4517636,,CAS:3443-82-1,HMDB0011538 +100000997,209,22053,123301,Lipid,"Fatty Acid, Monohydroxy",1983,NAMED,FYSSBMZUBSBFJL-UHFFFAOYSA-N,OC(CC(O)=O)CCCCCCC,3-hydroxydecanoate,3-hydroxydecanoate,,HMDB0002203,pubchem:26612,chemspider:24790,,CAS:5561-87-5,HMDB0002203 +100000998,400,22158,155797,Amino Acid,Glutamate Metabolism,63,NAMED,XFTRTWQBIOMVPK-UHFFFAOYSA-N,OC(CC(O)(C)C(O)=O)=O,citramalate,citramalate,,HMDB0000426,pubchem:1081,chemspider:1051,kegg:C00815,CAS:6236-10-8,HMDB0000426 +100001002,209,22163,124685,Xenobiotics,Chemical,6156,NAMED,KCXVZYZYPLLWCC-UHFFFAOYSA-N,O=C(CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)O,EDTA,EDTA,,HMDB0015109,pubchem:6049,chemspider:5826,kegg:C00284,CAS:60-00-4,HMDB0015109 +100001006,400,27710,155837,Amino Acid,"Glycine, Serine and Threonine Metabolism",2,NAMED,OKJIRPAQVSHGFK-UHFFFAOYSA-N,O=C(O)C(NC(C)=O)[H],N-acetylglycine,N-acetylglycine,,HMDB0000532,pubchem:10972,chemspider:10507,,CAS:543-24-8,HMDB0000532 +100001007,305,27731,147186,Carbohydrate,Pentose Metabolism,1263,NAMED,QXKAIJAYHKCRRA-BXXZVTAOSA-N,OC([C@H](O)[C@H](O)[C@H](O)CO)=O,ribonate,ribonate,,HMDB0000867,pubchem:5460677,chemspider:4574162,kegg:C01685,CAS:5336-08-3,HMDB0000867 +100001010,402,27507,234929,Xenobiotics,Drug - Psychoactive,5923,NAMED,QHSMEGADRFZVNE-UHFFFAOYSA-N,FC1=CC=CC=C1C2=NCC3=CN=C(CO)N3C4=C2C=C(Cl)C=C4,1'-hydroxymidazolam,1'-hydroxymidazolam,,HMDB0061089,pubchem:107917,chemspider:97043,,CAS:59468-90-5,HMDB0061089 +100001022,305,27738,146524,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,4354,NAMED,JPIJQSOTBSSVTP-UHFFFAOYSA-N,O=C(O)C(O)([H])C([H])(O)CO,threonate,threonate,,"HMDB0062620,HMDB0000943","pubchem:151152,5460407",chemspider:133224,kegg:C01620,CAS:70753-61-6,HMDB0062620 +100001026,305,27719,152158,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",1373,NAMED,RGHNJXZEOKUKBD-MGCNEYSASA-N,O[C@H]([C@H]([C@H]([C@@H](CO)O)O)O)C(O)=O,galactonate,galactonate,,HMDB0000565,"pubchem:12310779,128869",chemspider:114198,"kegg:C00880,C15930",CAS:299-28-5,HMDB0000565 +100001033,402,27414,164190,Lipid,Sterol,3222,NAMED,KZJWDPNRJALLNS-XGEQACPASA-N,C[C@@]1([C@]([C@@H](CC[C@@H]([C@H](C)C)CC)C)([H])CC2)[C@@]2([H])[C@@](CC=C3[C@@]4(CC[C@H](O)C3)C)([H])[C@@]4([H])CC1,beta-sitosterol,beta-sitosterol,,HMDB0000852,pubchem:222284,chemspider:192962,kegg:C01753,CAS:83-46-5,HMDB0000852 +100001034,209,27513,126866,Amino Acid,Tryptophan Metabolism,299,NAMED,SEOVTRFCIGRIMH-UHFFFAOYSA-N,OC(CC1=CNC2=C1C=CC=C2)=O,indoleacetate,indoleacetate,,HMDB0000197,pubchem:802,chemspider:780,kegg:C00954,CAS:6505-45-9,HMDB0000197 +100001040,209,27447,126071,Lipid,Monoacylglycerol,2857,NAMED,WECGLUPZRHILCT-HZJYTTRNSA-N,CCCCC/C=C\C/C=C\CCCCCCCC(OCC(O)CO)=O,1-linoleoylglycerol (18:2),1-linoleoylglycerol (18:2),,HMDB0011568,pubchem:5283469,chemspider:4446589,,CAS:2277-28-3,HMDB0011568 +100001051,209,30460,124693,Amino Acid,Histidine Metabolism,71,NAMED,BRMWTNUJHUMWMS-LURJTMIESA-N,N[C@H](C(O)=O)CC1=CN(C)C=N1,1-methylhistidine,1-methylhistidine,,HMDB0000001,pubchem:92105,chemspider:83153,kegg:C01152,CAS:332-80-9,HMDB0000001 +100001054,400,32412,155935,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),1769,NAMED,QWYFHHGCZUCMBN-SECBINFHSA-N,CCCC(O[C@H](CC([O-])=O)C[N+](C)(C)C)=O,butyrylcarnitine (C4),butyrylcarnitine (C4),,HMDB0002013,pubchem:439829,chemspider:184820,kegg:C02862,CAS:25576-40-3,HMDB0002013 +100001055,400,33441,156017,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",426,NAMED,LRCNOZRCYBNMEP-VIFPVBQESA-N,CC(C)C(O[C@@H](CC([O-])=O)C[N+](C)(C)C)=O,isobutyrylcarnitine (C4),isobutyrylcarnitine (C4),,HMDB0000736,pubchem:168379,,,CAS:25518-49-4,HMDB0000736 +100001064,209,31912,151471,Lipid,Secondary Bile Acid Metabolism,3500,NAMED,XBSQTYHEGZTYJE-PGVYWSLXSA-N,O[C@@H](C[C@]1(CC[C@]([C@@]([H])2CC3)([H])[C@](CC[C@@]2(C)[C@]3([H])[C@@H](CCC(NCC(O)=O)=O)C)4[H])[H])CC[C@@]14C,glycolithocholate,glycolithocholate,,HMDB0000698,pubchem:115245,chemspider:103116,kegg:C15557,CAS:474-74-8,HMDB0000698 +100001073,209,31591,126075,Lipid,Androgenic Steroids,3351,NAMED,ZMITXKRGXGRMKS-HLUDHZFRSA-N,C[C@]1([C@](CC2)([H])[C@]3([H])CC[C@@]4([H])C[C@H](OS(=O)(O)=O)CC[C@]4(C)[C@@]3([H])CC1)C2=O,androsterone sulfate,androsterone sulfate,,HMDB0002759,pubchem:159663,chemspider:19988780,,CAS:2479-86-9,HMDB0002759 +100001083,209,32405,125818,Amino Acid,Tryptophan Metabolism,305,NAMED,GOLXRNDWAUTYKT-UHFFFAOYSA-N,OC(CCC1=CNC2=C1C=CC=C2)=O,indolepropionate,indolepropionate,,HMDB0002302,pubchem:3744,chemspider:3613,,CAS:830-96-6,HMDB0002302 +100001086,209,31536,125774,Xenobiotics,Food Component/Plant,4968,NAMED,KSPQDMRTZZYQLM-UHFFFAOYSA-N,O=C(NCC(O)=O)C1=CC=CO1,N-(2-furoyl)glycine,N-(2-furoyl)glycine,,HMDB0000439,pubchem:21863,chemspider:20549,,"CAS:5657-19-2,5657-19-2",HMDB0000439 +100001092,400,32401,155930,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,4323,NAMED,WWNNZCOKKKDOPX-UHFFFAOYSA-N,C[N+]1=CC(C([O-])=O)=CC=C1,trigonelline (N'-methylnicotinate),trigonelline (N'-methylnicotinate),,HMDB0000875,pubchem:5570,chemspider:5369,kegg:C01004,CAS:535-83-1,HMDB0000875 +100001102,209,32388,125800,Lipid,"Fatty Acid, Dicarboxylate",1687,NAMED,TVIDDXQYHWJXFK-UHFFFAOYSA-N,OC(CCCCCCCCCCC(O)=O)=O,dodecanedioate (C12-DC),dodecanedioate (C12),,HMDB0000623,pubchem:12736,chemspider:12213,kegg:C02678,CAS:693-23-2,HMDB0000623 +100001104,209,32390,125802,Amino Acid,Tyrosine Metabolism,163,NAMED,CAHKINHBCWCHCF-JTQLQIEISA-N,OC1=CC=C(C[C@@H](C(O)=O)NC(C)=O)C=C1,N-acetyltyrosine,N-acetyltyrosine,,HMDB0000866,pubchem:68310,chemspider:61606,,CAS:537-55-3,HMDB0000866 +100001106,209,32391,125804,Xenobiotics,Xanthine Metabolism,4597,NAMED,OTSBKHHWSQYEHK-UHFFFAOYSA-N,CN1C(N(C(N2)=C(C1=O)NC2=O)C)=O,"1,3-dimethylurate","1,3-dimethylurate",,HMDB0001857,pubchem:70346,chemspider:63527,,CAS:944-73-0,HMDB0001857 +100001108,209,32445,125834,Xenobiotics,Xanthine Metabolism,4602,NAMED,GMSNIKWWOQHZGF-UHFFFAOYSA-N,O=C1N(C)C2=C(N=CN2)C(N1)=O,3-methylxanthine,3-methylxanthine,,HMDB0001886,pubchem:70639,chemspider:63805,kegg:C16357,CAS:1076-22-8,HMDB0001886 +100001112,209,32457,151499,Lipid,"Fatty Acid, Monohydroxy",1986,NAMED,MUCMKTPAZLSKTL-UHFFFAOYSA-N,OC(CC(CCCCCCCCC)O)=O,3-hydroxylaurate,3-hydroxylaurate,,HMDB0000387,pubchem:94216,chemspider:85026,,CAS:53941-38-1,HMDB0000387 +100001121,209,31555,124697,Cofactors and Vitamins,Vitamin B6 Metabolism,4452,NAMED,HXACOUQIXZGNBF-UHFFFAOYSA-N,OC1=C(C(O)=O)C(CO)=CN=C1C,pyridoxate,pyridoxate,,HMDB0000017,pubchem:6723,chemspider:6467,kegg:C00847,CAS:82-82-6,HMDB0000017 +100001126,209,43829,125876,Peptide,Gamma-glutamyl Amino Acid,647,NAMED,AQAKHZVPOOGUCK-XPUUQOCRSA-N,O=C(N[C@H]([C@@](O)=O)C(C)C)CC[C@@H]([C@](O)=O)N,gamma-glutamylvaline,gamma-glutamylvaline,,HMDB0011172,pubchem:7015683,,,CAS:2746-34-1,HMDB0011172 +100001145,209,31943,125798,Lipid,"Fatty Acid, Monohydroxy",1985,NAMED,OQYZCCKCJQWHIE-UHFFFAOYSA-N,OC(CC(O)CCCCCCC(O)=O)=O,3-hydroxysebacate,3-hydroxysebacate,,HMDB0000350,pubchem:3017884,chemspider:2285525,,CAS:73141-46-5,HMDB0000350 +100001148,209,31938,125792,Lipid,"Fatty Acid, Monohydroxy",1996,NAMED,YDCRNMJQROAWFT-UHFFFAOYSA-N,CC(O)CCCC(O)=O,5-hydroxyhexanoate,5-hydroxyhexanoate,,"HMDB0000409,HMDB0000525",pubchem:170748,chemspider:149280,,CAS:44843-89-2,HMDB0000409 +100001150,209,31932,143851,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),1773,NAMED,WOMAZEJKVZLLFE-UHFFFAOYSA-N,O=C(CC)NCC(O)=O,propionylglycine,propionylglycine (C3),,HMDB0000783,pubchem:98681,chemspider:89122,,CAS:21709-90-0,HMDB0000783 +100001151,209,31850,125782,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),1770,NAMED,WPSSBBPLVMTKRN-UHFFFAOYSA-N,O=C(CNC(CCC)=O)O,butyrylglycine,butyrylglycine (C4),,HMDB0000808,pubchem:88412,chemspider:79766,,CAS:20208-73-5,HMDB0000808 +100001155,209,31928,125790,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",399,NAMED,HOACIBQKYRHBOW-UHFFFAOYSA-N,O=C(O)CNC(C(C)CC)=O,2-methylbutyrylglycine,2-methylbutyrylglycine (C5),,HMDB0000339,pubchem:193872,chemspider:168243,,CAS:52320-67-9,HMDB0000339 +100001162,400,32452,155955,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),1772,NAMED,UFAHZIUFPNSHSL-UHFFFAOYSA-N,[O-]C(CC(OC(CC)=O)C[N+](C)(C)C)=O,propionylcarnitine (C3),propionylcarnitine (C3),,HMDB0000824,pubchem:107738,chemspider:96904,kegg:C03017,CAS:17298-37-2,HMDB0000824 +100001167,400,35127,156146,Amino Acid,Urea cycle; Arginine and Proline Metabolism,515,NAMED,ONPXCLZMBSJLSP-ALKRTJFJSA-N,OC([C@H]1N(C([C@H]2NCCC2)=O)CC(O)C1)=O,pro-hydroxy-pro,prolylhydroxyproline,,HMDB0006695,pubchem:11902893,chemspider:9847785,,CAS:18684-24-7,HMDB0006695 +100001170,209,32397,125810,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",405,NAMED,ZMZQVAUJTDKQGE-UHFFFAOYSA-N,O=C(O)C(CC)CO,3-hydroxy-2-ethylpropionate,3-hydroxy-2-ethylpropionate,,HMDB0000396,pubchem:188979,chemspider:164207,,CAS:4374-62-3,HMDB0000396 +100001178,209,31787,142911,Lipid,"Fatty Acid, Dicarboxylate",1706,NAMED,WMCQWXZMVIETAO-UHFFFAOYSA-N,CCCC1=C(C)C(C(O)=O)=C(CCC(O)=O)O1,3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF),3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF),,HMDB0061112,pubchem:123979,chemspider:110498,,CAS:86879-39-2,HMDB0061112 +100001180,209,32413,125822,Lipid,"Fatty Acid, Monohydroxy",1968,NAMED,JYZJYKOZGGEXSX-UHFFFAOYSA-N,OC(C(O)=O)CCCCCCCCCCCC,2-hydroxymyristate,2-hydroxymyristate,,HMDB0002261,pubchem:1563,chemspider:1508,kegg:C13790,CAS:2507-55-3,HMDB0002261 +100001181,209,32504,125862,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1563,NAMED,YUFFSWGQGVEMMI-JLNKQSITSA-N,O=C(O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC,docosapentaenoate (n3 DPA; 22:5n3),docosapentaenoate (DPA; 22:5n3),,"HMDB0006528,HMDB0001976",pubchem:6441454,,kegg:C16513,CAS:2234-74-4,HMDB0006528 +100001182,209,32415,125824,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1578,NAMED,HVGRZDASOHMCSK-AVQMFFATSA-N,CCCCC/C=C/C/C=C/CCCCCCCCCCCC(O)=O,docosadienoate (22:2n6),docosadienoate (22:2n6),,HMDB0061714,pubchem:5282807,chemspider:4445934,kegg:C16533,CAS:7370-49-2,HMDB0061714 +100001193,209,32980,125866,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1576,NAMED,TWSWSIQAPQLDBP-CGRWFSSPSA-N,O=C(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)O,adrenate (22:4n6),adrenate (22:4n6),,HMDB0002226,"pubchem:5282844,5497181",chemspider:4445971,kegg:C16527,CAS:2091-25-0,HMDB0002226 +100001195,209,32417,125826,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1565,NAMED,WBBQTNCISCKUMU-IUQGRGSQSA-N,CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(O)=O,docosatrienoate (22:3n3),docosatrienoate (22:3n3),,HMDB0002823,pubchem:5312556,chemspider:4471981,kegg:C16534,CAS:59708-86-0,HMDB0002823 +100001197,209,32497,125854,Lipid,Medium Chain Fatty Acid,1501,NAMED,FRPZMMHWLSIFAZ-UHFFFAOYSA-N,O=C(CCCCCCCCC=C)O[H],10-undecenoate (11:1n1),10-undecenoate (11:1n1),,HMDB0033724,pubchem:14891,chemspider:10771160,kegg:C13910,CAS:1333-28-4,HMDB0033724 +100001208,400,32350,155911,Amino Acid,Histidine Metabolism,91,NAMED,ZHCKPJGJQOPTLB-UHFFFAOYSA-N,O=C(O)CC1=CN(C)C=N1,1-methyl-4-imidazoleacetate,1-methyl-4-imidazoleacetate,,HMDB0002820,pubchem:75810,chemspider:68319,kegg:C05828,CAS:2625-49-2,HMDB0002820 +100001211,209,32398,125812,Lipid,"Fatty Acid, Dicarboxylate",1682,NAMED,CXMXRPHRNRROMY-UHFFFAOYSA-N,OC(CCCCCCCCC(O)=O)=O,sebacate (C10-DC),sebacate (C10-DC),,HMDB0000792,pubchem:5192,chemspider:5004,kegg:C08277,CAS:111-20-6,HMDB0000792 +100001212,400,32446,155951,Amino Acid,Guanidino and Acetamido Metabolism,564,NAMED,VVHOUVWJCQOYGG-UHFFFAOYSA-N,N=C(N)NC(C(O)=O)CC(O)=O,guanidinosuccinate,guanidinosuccinate,,HMDB0003157,pubchem:439918,chemspider:88329,kegg:C03139,CAS:6133-30-8,HMDB0003157 +100001216,402,33418,164181,Cofactors and Vitamins,Tocopherol Metabolism,4365,NAMED,GZIFEOYASATJEH-VHFRWLAGSA-N,OC1=CC(C)=C2O[C@@](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(C)CCC2=C1,delta-tocopherol,delta-tocopherol,,HMDB0002902,pubchem:92094,chemspider:83144,kegg:C14151,CAS:119-13-1,HMDB0002902 +100001226,209,32426,144353,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,4413,NAMED,OBHRVMZSZIDDEK-UHFFFAOYSA-N,CC1=C(CC(NC2=O)C(CC)=C2C)NC(CC3=C(CCC(O)=O)C(C)=C(CC(NC4=O)C(C)=C4CC)N3)=C1CCC(O)=O,I-urobilinogen,I-urobilinogen,,HMDB0004157,pubchem:9548718,chemspider:24980,kegg:C05789,CAS:14684-37-8,HMDB0004157 +100001229,209,33969,126890,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1558,NAMED,JIWBIWFOSCKQMA-LTKCOYKYSA-N,CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O,stearidonate (18:4n3),stearidonate (18:4n3),,HMDB0006547,pubchem:5312508,chemspider:4471933,kegg:C16300,CAS:111174-40-4,HMDB0006547 +100001232,209,33968,126127,Lipid,Medium Chain Fatty Acid,1505,NAMED,IJBFSOLHRKELLR-FPLPWBNLSA-N,CCCCCC\C=C/CCCC(O)=O,5-dodecenoate (12:1n7),5-dodecenoate (12:1n7),,HMDB0000529,pubchem:5312378,chemspider:4471803,,CAS:2430-94-6,HMDB0000529 +100001247,402,33936,158581,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)",1853,NAMED,CXTATJFJDMJMIY-UHFFFAOYSA-N,[O-]C(CC(C[N+](C)(C)C)OC(CCCCCCC)=O)=O,octanoylcarnitine (C8),octanoylcarnitine (C8),,HMDB0000791,"pubchem:123701,11953814",chemspider:110274,kegg:C02838,CAS:3671-77-0,HMDB0000791 +100001250,209,33983,126892,Lipid,Primary Bile Acid Metabolism,3467,NAMED,XSOLDPYUICCHJX-OEYGYFRSSA-N,O=S(CCNC(CC[C@@H](C)[C@@]1([H])CCC2C3[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C)=O)(O)=O,tauro-beta-muricholate,tauro-beta-muricholate,,HMDB0000932,"pubchem:121596216,21124703,168408",chemspider:147312,,CAS:25696-60-0,HMDB0000932 +100001251,402,33941,158585,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)",1861,NAMED,LZOSYCMHQXPBFU-UHFFFAOYSA-N,[O-]C(CC(C[N+](C)(C)C)OC(CCCCCCCCC)=O)=O,decanoylcarnitine (C10),decanoylcarnitine (C10),,HMDB0000651,pubchem:10245190,chemspider:8420677,,CAS:1492-27-9,HMDB0000651 +100001253,305,33943,146952,Amino Acid,Glutamate Metabolism,48,NAMED,KSMRODHGGIIXDV-YFKPBYRVSA-N,OC([C@H](CCC(N)=O)NC(C)=O)=O,N-acetylglutamine,N-acetylglutamine,,HMDB0006029,pubchem:182230,chemspider:158492,kegg:C02716,CAS:2490-97-3,HMDB0006029 +100001254,209,33959,126119,Amino Acid,Tryptophan Metabolism,255,NAMED,DZTHIGRZJZPRDV-LBPRGKRZSA-N,O=C(O)[C@@H](NC(C)=O)CC1=CNC2=C1C=CC=C2,N-acetyltryptophan,N-acetyltryptophan,,HMDB0013713,"pubchem:439917,700653",chemspider:610602,kegg:C03137,CAS:1218-34-4,HMDB0013713 +100001256,209,33950,126109,Amino Acid,Phenylalanine Metabolism,141,NAMED,CBQJSKKFNMDLON-JTQLQIEISA-N,O=C(O)[C@@H](NC(C)=O)CC1=CC=CC=C1,N-acetylphenylalanine,N-acetylphenylalanine,,HMDB0000512,pubchem:74839,chemspider:67404,kegg:C03519,CAS:2018-61-3,HMDB0000512 +100001257,305,33942,147568,Amino Acid,Alanine and Aspartate Metabolism,42,NAMED,HXFOXFJUNFFYMO-BYPYZUCNSA-N,OC([C@@H](NC(C)=O)CC(N)=O)=O,N-acetylasparagine,N-acetylasparagine,,HMDB0006028,pubchem:99715,chemspider:90090,,CAS:4033-40-3,HMDB0006028 +100001263,402,33955,158599,Lipid,Lysophospholipid,2601,NAMED,ASWBNKHCZGQVJV-UHFFFAOYSA-N,O=P(OCC[N+](C)(C)C)([O-])OCC(O)COC(CCCCCCCCCCCCCCC)=O,1-palmitoyl-GPC (16:0),1-palmitoyl-GPC (16:0),,HMDB0010382,pubchem:86554,chemspider:78064,kegg:C04102,CAS:17364-16-8,HMDB0010382 +100001266,400,33953,156051,Amino Acid,Urea cycle; Arginine and Proline Metabolism,499,NAMED,SNEIUMQYRCDYCH-LURJTMIESA-N,O=C(O)[C@@H](NC(C)=O)CCCNC(N)=N,N-acetylarginine,N-acetylarginine,,HMDB0004620,pubchem:67427,chemspider:60752,kegg:C02562,CAS:155-84-0,HMDB0004620 +100001267,402,33935,158580,Xenobiotics,Food Component/Plant,5006,NAMED,MXXWOMGUGJBKIW-YPCIICBESA-N,O=C(N1CCCCC1)/C=C/C=C/C2=CC(OCO3)=C3C=C2,piperine,piperine,,HMDB0029377,pubchem:638024,chemspider:553590,kegg:C03882,CAS:94-62-2,HMDB0029377 +100001269,402,33997,164179,Lipid,Sterol,3225,NAMED,SGNBVLSWZMBQTH-PODYLUTMSA-N,C[C@H](CC[C@@H](C)C(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C,campesterol,campesterol,,HMDB0002869,pubchem:173183,chemspider:151215,kegg:C01789,CAS:474-62-4,HMDB0002869 +100001270,402,33952,158596,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)",1863,NAMED,PSHXNVGSVNEJBD-UHFFFAOYSA-N,O=C(CCCCCCCCCCCCC)OC(CC([O-])=O)C[N+](C)(C)C,myristoylcarnitine (C14),myristoylcarnitine (C14),,HMDB000506,pubchem:6426854,chemspider:4932274,,CAS:18822-89-4,HMDB000506 +100001271,402,33961,158603,Lipid,Lysophospholipid,2612,NAMED,IHNKQIMGVNPMTC-RUZDIDTESA-N,O[C@H](COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O,1-stearoyl-GPC (18:0),1-stearoyl-GPC (18:0),,HMDB0010384,pubchem:497300,chemspider:435389,,CAS:19420-57-6,HMDB0010384 +100001272,402,48258,160285,Lipid,Lysophospholipid,2614,NAMED,YAMUFBLWGFFICM-PTGWMXDISA-N,O[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O,1-oleoyl-GPC (18:1),1-oleoyl-GPC (18:1),,HMDB0002815,pubchem:16081932,chemspider:17240641,kegg:C03916,CAS:19420-56-5,HMDB0002815 +100001274,305,33939,147566,Amino Acid,"Glycine, Serine and Threonine Metabolism",18,NAMED,PEDXUVCGOLSNLQ-UHFFFAOYSA-N,CC(O)C(C(O)=O)NC(C)=O,N-acetylthreonine,N-acetylthreonine,,HMDB0062557,pubchem:152204,chemspider:3841173,,CAS:17093-74-2,HMDB0062557 +100001275,209,33945,126103,Peptide,Acetylated Peptides,1190,NAMED,UTYVDVLMYQPLQB-UHFFFAOYSA-N,OC(CNC(CC1=CC=CC=C1)=O)=O,phenylacetylglycine,phenylacetylglycine,,HMDB0000821,pubchem:68144,chemspider:61452,kegg:C05598,CAS:500-98-1,HMDB0000821 +100001276,209,33967,126125,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",387,NAMED,JDTWZSUNGHMMJM-MSZQBOFLSA-N,CC(N[C@H](C(O)=O)C(C)CC)=O,N-acetylisoleucine,N-acetylisoleucine,,HMDB0061684,pubchem:306109,chemspider:2081100,,CAS:3077-46-1,HMDB0061684 +100001277,209,33972,126131,Lipid,Long Chain Monounsaturated Fatty Acid,1541,NAMED,BBOWBNGUEWHNQZ-KTKRTIGZSA-N,O=C(O)CCCCCCCC/C=C\CCCCCCCC,10-nonadecenoate (19:1n9),10-nonadecenoate (19:1n9),,HMDB0013622,pubchem:5312513,chemspider:4471938,,CAS:73033-09-7,HMDB0013622 +100001278,209,33971,126129,Lipid,Long Chain Monounsaturated Fatty Acid,1532,NAMED,GDTXICBNEOEPAZ-FPLPWBNLSA-N,O=C(O)CCCCCCCC/C=C\CCCCCC,10-heptadecenoate (17:1n7),10-heptadecenoate (17:1n7),,HMDB0060038,pubchem:5312435,chemspider:4471860,,CAS:29743-97-3,HMDB0060038 +100001279,209,34093,126896,Lipid,Secondary Bile Acid Metabolism,3526,NAMED,DKPMWHFRUGMUKF-OAEKOJLISA-N,C[C@]12CC[C@@H](O)C[C@@]1([H])[C@@H](O)[C@@H](O)C3C2CC[C@@]4(C)C3CCC4C(CCC(O)=O)C,hyocholate,hyocholate,,HMDB0000760,pubchem:92805,chemspider:21403098,kegg:C17649,CAS:547-75-1,HMDB0000760 +100001287,209,33973,126133,Lipid,Androgenic Steroids,3343,NAMED,ZMITXKRGXGRMKS-FMLJXKFRSA-N,O=C1CCC2C3CC[C@@]4([H])C[C@@H](OS(=O)(O)=O)CC[C@]4(C)C3CC[C@@]21C,epiandrosterone sulfate,epiandrosterone sulfate,,HMDB0062657,pubchem:9929317,chemspider:21403101,kegg:C04555,CAS:22229-22-7,HMDB0062657 +100001292,209,34420,126946,Peptide,Polypeptide,1068,NAMED,VCEHWDBVPZFHAG-POFDKVPJSA-N,O=C(N[C@H](C(N[C@H](C(N1[C@H](C(N[C@H](C(O)=O)CC2=CC=CC=C2)=O)CCC1)=O)CO)=O)CC3=CC=CC=C3)CNC([C@H]4N(C([C@H]5N(C([C@H](CCCNC(N)=N)N)=O)CCC5)=O)CCC4)=O,"bradykinin, des-arg(9)","bradykinin, des-arg(9)",,HMDB04246,pubchem:105044,chemspider:94778,kegg:C00306,CAS:15958-92-6,HMDB04246 +100001293,305,33946,147200,Amino Acid,Histidine Metabolism,73,NAMED,KBOJOGQFRVVWBH-ZETCQYMHSA-N,OC([C@@H](NC(C)=O)CC1=CNC=N1)=O,N-acetylhistidine,N-acetylhistidine,,HMDB0032055,pubchem:75619,chemspider:68142,kegg:C02997,CAS:39145-52-3,HMDB0032055 +100001294,400,33949,156047,Peptide,Gamma-glutamyl Amino Acid,636,NAMED,ACIJGUBIMXQCMF-BYPYZUCNSA-N,O=C(O)[C@@H](N)CCC(NCC(O)=O)=O,gamma-glutamylglycine,gamma-glutamylglycine,,HMDB0011667,pubchem:100099,chemspider:145071,,CAS:1948-29-4,HMDB0011667 +100001295,209,33947,126107,Peptide,Gamma-glutamyl Amino Acid,645,NAMED,CATMPQFFVNKDEY-AAEUAGOBSA-N,O=C(O)[C@@H](N)CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O,gamma-glutamyltryptophan,gamma-glutamyltryptophan,,HMDB0029160,pubchem:3989307,chemspider:2302065,,CAS:66471-20-3,HMDB0029160 +100001296,400,34384,156088,Xenobiotics,Food Component/Plant,5064,NAMED,CMUNUTVVOOHQPW-LURJTMIESA-N,C[N+]1(C)[C@H]([C@@]([O-])=O)CCC1,stachydrine,stachydrine,,HMDB0004827,pubchem:115244,chemspider:103115,kegg:C10172,CAS:4136-37-2,HMDB0004827 +100001300,305,46537,146562,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",424,NAMED,NGEWQZIDQIYUNV-UHFFFAOYSA-N,OC(C(O)=O)C(C)C,alpha-hydroxyisovalerate,alpha-hydroxyisovalerate,,HMDB0000407,pubchem:99823,chemspider:90190,,CAS:600-37-3,HMDB0000407 +100001309,400,32882,155992,Xenobiotics,Drug - Psychoactive,5862,NAMED,RCOBKSKAZMVBHT-NCWAPJAISA-N,CC1[C@@](OCC(C)(C)N1)(O)[C@]2=CC(Cl)=CC=C2,hydroxybupropion,hydroxybupropion,,HMDB0012235,pubchem:446,chemspider:21403106,,,HMDB0012235 +100001310,400,33013,155997,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,4308,NAMED,BUCXGWMZJBKEMD-UHFFFAOYSA-N,NC(C1=C[N+](C2C(C(C(C[O-])O2)O)O)=CC=C1)=O,nicotinamide riboside,nicotinamide riboside,,HMDB0000855,pubchem:439924,,kegg:C03150,CAS:1341-23-7,HMDB0000855 +100001313,400,44872,157084,Peptide,Gamma-glutamyl Amino Acid,642,NAMED,RQNSKRXMANOPQY-BQBZGAKWSA-N,O=C(O)[C@H](CCSC)NC(CC[C@@H](C(O)=O)N)=O,gamma-glutamylmethionine,gamma-glutamylmethionine,,HMDB0029155,pubchem:7009567,chemspider:5373147,,CAS:17663-87-5,HMDB0029155 +100001314,400,33364,156009,Peptide,Gamma-glutamyl Amino Acid,644,NAMED,GWNXFCYUJXASDX-JUZNGCLZSA-N,CC(O)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O,gamma-glutamylthreonine,gamma-glutamylthreonine,,HMDB0029159,pubchem:76078708,chemspider:21403107,,CAS:5652-48-2,HMDB0029159 +100001315,209,36103,143727,Xenobiotics,Benzoate Metabolism,4553,NAMED,WGNAKZGUSRVWRH-UHFFFAOYSA-N,O=S(OC1=CC=C(C)C=C1)(O)=O,p-cresol sulfate,p-cresol sulfate,,HMDB0011635,pubchem:4615423,chemspider:3806480,,CAS:3233-57-7,HMDB0011635 +100001316,400,33471,156023,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,4303,NAMED,PUEDDPCUCPRQNY-ZYUZMQFOSA-N,O[C@H]([C@@H]1O)[C@@H](O[C@@H]1CO)[N@+]2=CC(C([O-])=O)=CC=C2,nicotinate ribonucleoside,nicotinate ribonucleoside,,HMDB0006809,pubchem:161233,chemspider:141635,kegg:C05841,CAS:2625-49-2,HMDB0006809 +100001317,400,33139,156003,Xenobiotics,Drug - Metabolic,5771,NAMED,HYAFETHFCAUJAY-UHFFFAOYSA-N,O=C(N1)C(SC1=O)CC(C=C2)=CC=C2OCCC(N=C3)=CC=C3CC,pioglitazone,pioglitazone,,HMDB0015264,pubchem:4829,chemspider:4663,"kegg:D08378,C07675, +DG00117",CAS:112529-15-4,HMDB0015264 +100001320,305,42420,148204,Carbohydrate,Aminosugar Metabolism,1432,NAMED,JPIJQSOTBSSVTP-PWNYCUMCSA-N,OC[C@@H](O)[C@@H](O)C(O)=O,erythronate*,erythronate*,,HMDB0000613,pubchem:2781043,chemspider:2061231,,CAS:88759-55-1,HMDB0000613 +100001322,209,57709,212497,Peptide,Fibrinogen Cleavage Peptide,1157,NAMED,JWICNZAGYSIBAR-UHFFFAOYSA-N,O=C(NC(CC(C)C)C(NC(C)C(NC(CCC(O)=O)C(NCC(NCC(NCC(NC(C(C)C)C(NC(CCCNC(N)=N)C(O)=O)=O)=O)=O)=O)=O)=O)=O)C(CC1=CC=CC=C1)NC(C(CC(O)=O)NC(CNC(C(CCC(O)=O)NC(CNC(C(CO)NC(C(CC(O)=O)NC(C(C)N)=O)=O)=O)=O)=O)=O)=O,Fibrinopeptide A*,ADSGEGDFXAEGGGVR*,,,pubchem:25081464,chemspider:14654187,,CAS:25422-31-5,pubchem:25081464 +100001323,209,31548,147074,Peptide,Fibrinogen Cleavage Peptide,1165,NAMED,JAMFMQAPZKXSKC-UHFFFAOYSA-N,O=C(NC(CC(C)C)C(NC(C)C(NC(CCC(O)=O)C(NCC(NCC(NCC(NC(C(C)C)C(NC(CCCNC(N)=N)C(O)=O)=O)=O)=O)=O)=O)=O)=O)C(CC1=CC=CC=C1)NC(C(CC(O)=O)NC(CNC(C(CCC(O)=O)NC(CNC(C(CO)NC(C(CC(O)=O)N)=O)=O)=O)=O)=O)=O,"Fibrinopeptide A, des-ala(1)*",DSGEGDFXAEGGGVR*,,,pubchem:132993922,chemspider:21403111,,,pubchem:132993922 +100001324,209,57712,212501,Peptide,Fibrinogen Cleavage Peptide,1166,NAMED,DROFZMGQYLJNLQ-UHFFFAOYSA-N,O=C(NC(CC(C)C)C(NC(C)C(NC(CCC(O)=O)C(NCC(NCC(NCC(NC(C(C)C)C(NC(CCCNC(N)=N)C(O)=O)=O)=O)=O)=O)=O)=O)=O)C(CC1=CC=CC=C1)NC(C(CC(O)=O)NC(CNC(C(CCC(O)=O)NC(CNC(C(COP(O)(O)=O)NC(C(CC(O)=O)NC(C(C)N)=O)=O)=O)=O)=O)=O)=O,"Fibrinopeptide A, phosphono-ser(3)*",ADpSGEGDFXAEGGGVR*,,,pubchem:132993923,chemspider:21403112,,CAS:886023-52-5,pubchem:132993923 +100001332,209,33384,144296,Xenobiotics,"Drug - Analgesics, Anesthetics",5405,NAMED,OEPADIDIUZTYOX-UHFFFAOYSA-N,OC1=CC=CC=C1C(NCC(OC2C(O)C(O)C(O)C(C(O)=O)O2)=O)=O,salicyluric glucuronide*,salicyluric glucuronide*,,HMDB0240252,pubchem:121596205,chemspider:21403117,,,HMDB0240252 +100001335,209,33587,143715,Lipid,Long Chain Monounsaturated Fatty Acid,1544,NAMED,BITHHVVYSMSWAG-KTKRTIGZSA-N,O=C(O)CCCCCCCCC/C=C\CCCCCCCC,eicosenoate (20:1),eicosenoate (20:1n9 or 1n11),,"HMDB0002231,HMDB0062436","pubchem:5282768,5282769,94159",chemspider:4445895,kegg:C16526,,HMDB0002231 +100001337,209,34035,143703,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1570,NAMED,DTOSIQBPPRVQHS-PDBXOOCHSA-N,O=C(O)CCCCCCC/C=C\C/C=C\C/C=C\CC,linolenate [alpha or gamma; (18:3n3 or 6)],linolenate (18:3n3 or 3n6),,"HMDB0003073,HMDB0001388","pubchem:5280933,5280934",chemspider:4444437,"kegg:C06426,C06427",,HMDB0003073 +100001359,209,46173,144239,Energy,TCA Cycle,1442,NAMED,,,aconitate [cis or trans],aconitate [cis or trans],,"HMDB0000958,HMDB000072","pubchem:444212,643757",,"kegg:C004174,C02341",,HMDB0000958 +100001385,400,34109,156073,Xenobiotics,Drug - Cardiovascular,5643,NAMED,PUQIRTNPJRFRCZ-UHFFFAOYSA-N,CC(C)NCC(O)COC1=CC=C(CC(O)=O)C=C1,metoprolol acid metabolite*,metoprolol acid metabolite*,,,pubchem:62936,chemspider:56653,,CAS:56392-14-4,pubchem:62936 +100001386,402,41754,159409,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,4408,NAMED,GGIDWJQWCUJYRY-UHFFFAOYSA-K,CC1=C(CCC(O)=O)C(/C=C(C(CCC([O-])=O)=C/2C)\[N-]C2=C/C3=N/C(C(C=C)=C3C)=C\4)=N/C1=C\C(N([Fe+2])C4=C5C)=C5C=C,heme,heme,,HMDB0003178,pubchem:26945,,kegg:C00032,CAS:14875-96-8,HMDB0003178 +100001391,402,34409,158657,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)",1867,NAMED,FNPHNLNTJNMAEE-HSZRJFAPSA-N,[O-]C(C[C@@H](OC(CCCCCCCCCCCCCCCCC)=O)C[N+](C)(C)C)=O,stearoylcarnitine (C18),stearoylcarnitine (C18),,HMDB0000848,pubchem:3006797,chemspider:21233653,,CAS:18822-91-8,HMDB0000848 +100001392,402,34534,158670,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)",1862,NAMED,FUJLYHJROOYKRA-UHFFFAOYSA-N,[O-]C(CC(C[N+](C)(C)C)OC(CCCCCCCCCCC)=O)=O,laurylcarnitine (C12),laurylcarnitine (C12),,HMDB000225,pubchem:168381,chemspider:8602997,,CAS:25518-54-1,HMDB000225 +100001393,400,34407,156109,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",354,NAMED,IGQBPDJNUXPEMT-UHFFFAOYSA-N,[O-]C(CC(C[N+](C)(C)C)OC(CC(C)C)=O)=O,isovalerylcarnitine (C5),isovalerylcarnitine (C5),,HMDB0000688,pubchem:169235,chemspider:4932271,kegg:C20826,CAS:31023-24-2,HMDB0000688 +100001395,402,34419,158662,Lipid,Lysophospholipid,2617,NAMED,SPJFYYJXNPEZDW-UTJQPWESSA-N,O=P(OCC(O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)([O-])OCC[N+](C)(C)C,1-linoleoyl-GPC (18:2),1-linoleoyl-GPC (18:2),,HMDB0010386,pubchem:11988421,chemspider:10160888,kegg:C04100,,HMDB0010386 +100001396,400,34390,156093,Xenobiotics,Xanthine Metabolism,4603,NAMED,PFWLFWPASULGAN-UHFFFAOYSA-N,OC1=C(N2C)C(N=C2)=NC(O)=N1,7-methylxanthine,7-methylxanthine,,HMDB0001991,pubchem:68374,chemspider:61660,kegg:C16353,CAS:552-62-5,HMDB0001991 +100001397,209,34404,126930,Xenobiotics,Xanthine Metabolism,4600,NAMED,BYXCFUMGEBZDDI-UHFFFAOYSA-N,CN(C(N1C)=O)C(NC2=O)=C(N2C)C1=O,"1,3,7-trimethylurate","1,3,7-trimethylurate",,HMDB0002123,pubchem:79437,chemspider:71754,kegg:C16361,CAS:5415-44-1,HMDB0002123 +100001398,209,34399,126922,Xenobiotics,Xanthine Metabolism,4599,NAMED,HMLZLHKHNBLLJD-UHFFFAOYSA-N,CN1C(NC(C(N2C)=C1NC2=O)=O)=O,"3,7-dimethylurate","3,7-dimethylurate",,HMDB0001982,pubchem:83126,chemspider:74994,kegg:C16360,CAS:13087-49-5,HMDB0001982 +100001399,209,34400,126924,Xenobiotics,Xanthine Metabolism,4598,NAMED,NOFNCLGCUJJPKU-UHFFFAOYSA-N,CN1C(NC(N2)=C(C1=O)N(C)C2=O)=O,"1,7-dimethylurate","1,7-dimethylurate",,HMDB0011103,pubchem:91611,chemspider:82720,kegg:C16356,CAS:33868-03-0,HMDB0011103 +100001400,400,34395,156098,Xenobiotics,Xanthine Metabolism,4595,NAMED,QFDRTQONISXGJA-UHFFFAOYSA-N,CN1C(NC(N2)=C(C1=O)NC2=O)=O,1-methylurate,1-methylurate,,HMDB0003099,pubchem:69726,chemspider:62926,kegg:C16359,CAS:708-79-2,HMDB0003099 +100001401,400,34378,161488,Amino Acid,Urea cycle; Arginine and Proline Metabolism,486,NAMED,XGEGHDBEHXKFPX-UHFFFAOYSA-N,NC(NC)=O,methylurea,methylurea,,,pubchem:11719,chemspider:11227,kegg:C16363,CAS:598-50-5,pubchem:11719 +100001403,305,34424,165245,Xenobiotics,Xanthine Metabolism,4604,NAMED,POQOTWQIYYNXAT-UHFFFAOYSA-N,O=C(NC(N)=C1NC(C)=O)N(C)C1=O,5-acetylamino-6-amino-3-methyluracil,5-acetylamino-6-amino-3-methyluracil,,HMDB0004400,pubchem:88299,chemspider:79659,kegg:C16366,CAS:1196153-01-1,HMDB0004400 +100001404,209,34402,150358,Amino Acid,Tryptophan Metabolism,317,NAMED,JTEDVYBZBROSJT-UHFFFAOYSA-N,OC(CCCC1=CNC2=C1C=CC=C2)=O,indolebutyrate,indolebutyrate,,HMDB0002096,pubchem:8617,chemspider:8298,kegg:C11284,CAS:133-32-4,HMDB0002096 +100001405,209,34389,126906,Xenobiotics,Xanthine Metabolism,4601,NAMED,MVOYJPOZRLFTCP-UHFFFAOYSA-N,O=C(N1C)NC2=C(NC=N2)C1=O,1-methylxanthine,1-methylxanthine,,HMDB0010738,pubchem:80220,chemspider:72464,kegg:C16358,CAS:6136-37-4,HMDB0010738 +100001409,400,48351,179271,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",4127,NAMED,WJNGQIYEQLPJMN-UHFFFAOYSA-N,OC(C1O)C(OC1CO)N(C=N2)C(N=CN3C)=C2C3=O,N1-methylinosine,N1-methylinosine,,HMDB0002721,pubchem:650095,chemspider:513976,,CAS:20245-33-4,HMDB0002721 +100001412,400,35137,156155,Nucleotide,"Purine Metabolism, Guanine containing",4193,NAMED,RSPURTUNRHNVGF-IOSLPCCCSA-N,O=C1C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)=C2N=C(N(C)C)N1,"N2,N2-dimethylguanosine","N2,N2-dimethylguanosine",,HMDB0004824,pubchem:135501639,chemspider:83878,,CAS:2140-67-2,HMDB0004824 +100001413,400,35130,156149,Nucleotide,"Pyrimidine Metabolism, Cytidine containing",4257,NAMED,NIDVTARKFBZMOT-PEBGCTIMSA-N,O[C@]1([H])[C@@](O)([H])[C@](CO)([H])O[C@]1(N2C(N=C(NC(C)=O)C=C2)=O)[H],N4-acetylcytidine,N4-acetylcytidine,,HMDB0005923,pubchem:107461,chemspider:96702,,CAS:3768-18-1,HMDB0005923 +100001415,209,35157,126974,Nucleotide,"Purine Metabolism, Adenine containing",4165,NAMED,UNUYMBPXEFMLNW-HZPYULPISA-N,OC(C)C(C(O)=O)NC(NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)=O,N6-carbamoylthreonyladenosine,N6-carbamoylthreonyladenosine,,HMDB0041623,pubchem:161466,chemspider:141829,,CAS:24719-82-2,HMDB0041623 +100001416,305,35172,147813,Nucleotide,"Pyrimidine Metabolism, Orotate containing",4210,NAMED,FKCRAVPPBFWEJD-XVFCMESISA-N,O=C(C=C(C(O)=O)N1[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O2)NC1=O,orotidine,orotidine,,HMDB0000788,pubchem:92751,chemspider:83729,,CAS:314-50-1,HMDB0000788 +100001417,209,35126,126960,Peptide,Acetylated Peptides,1187,NAMED,JFLIEFSWGNOPJJ-JTQLQIEISA-N,O=C(CC1=CC=CC=C1)N[C@@H](CCC(N)=O)C(O)=O,phenylacetylglutamine,phenylacetylglutamine,,HMDB0006344,pubchem:92258,chemspider:270643,kegg:C04148,CAS:28047-15-6,HMDB0006344 +100001423,209,35527,127577,Xenobiotics,Benzoate Metabolism,4471,NAMED,ZMHLUFWWWPBTIU-UHFFFAOYSA-N,O=C(NCC(O)=O)C1=CC=C(O)C=C1,4-hydroxyhippurate,4-hydroxyhippurate,,HMDB0013678,pubchem:151012,chemspider:133104,,CAS:2482-25-9,HMDB0013678 +100001425,209,61833,218435,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4223,NAMED,ZPTBLXKRQACLCR-XVFCMESISA-N,OC[C@H]1O[C@@H](N2CCC(NC2=O)=O)[C@@H]([C@@H]1O)O,"5,6-dihydrouridine","5,6-dihydrouridine",,HMDB0000497,pubchem:94312,chemspider:85115,,CAS:5627-05-4,HMDB0000497 +100001426,209,62924,220780,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4245,NAMED,YXNIEZJFCGTDKV-UHFFFAOYSA-N,OCC1C(O)C(O)C(N2C=CC(N(CCC(C(O)=O)N)C2=O)=O)O1,3-(3-amino-3-carboxypropyl)uridine*,3-(3-amino-3-carboxypropyl)uridine*,,,pubchem:171198,chemspider:149669,,CAS:52745-94-5,pubchem:171198 +100001433,209,34397,126918,Lipid,Monoacylglycerol,2863,NAMED,DCPCOKIYJYGMDN-DOFZRALJSA-N,O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OCC(O)CO,1-arachidonylglycerol (20:4),1-arachidonylglycerol (20:4),,HMDB11578,"pubchem:16019980,5282281",chemspider:4445452,kegg:C13857,CAS:35474-99-8,HMDB11578 +100001435,209,34393,126910,Lipid,Monoacylglycerol,2858,NAMED,XQBHBEXBUZDCRY-QNEBEIHSSA-N,O=C(OCC(O)CO)CCCC\C=C/C\C=C/C\C=C/CCCCC,1-linolenoylglycerol (18:3),1-linolenoylglycerol (18:3),,HMDB0011569,pubchem:53480978,chemspider:21403134,,CAS:124151-74-2,HMDB0011569 +100001437,400,35159,161190,Amino Acid,Glutathione Metabolism,573,NAMED,BNRXZEPOHPEEAS-UHFFFAOYSA-N,NC(C(O)=O)CCC(NC(CSSCC(N)C(O)=O)C(NCC(O)=O)=O)=O,cysteine-glutathione disulfide,cysteine-glutathione disulfide,,HMDB0000656,pubchem:3080690,chemspider:3455404,kegg:R00900,CAS:13081-14-6,HMDB0000656 +100001446,209,35136,128207,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4225,NAMED,DWRXFEITVBNRMK-JXOAFFINSA-N,O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N(C=C2C)C(NC2=O)=O,5-methyluridine (ribothymidine),5-methyluridine (ribothymidine),,HMDB0000884,pubchem:445408,chemspider:393058,,CAS:1463-10-1,HMDB0000884 +100001452,209,35107,126956,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",353,NAMED,ZRQXMKMBBMNNQC-UHFFFAOYSA-N,O=C(O)CNC(CC(C)C)=O,isovalerylglycine,isovalerylglycine,,HMDB00678,pubchem:546304,chemspider:475516,,CAS:16284-60-9,HMDB00678 +100001454,209,62915,220767,Lipid,"Fatty Acid, Dicarboxylate",1688,NAMED,FYVQCLGZFXHEGL-UHFFFAOYSA-N,O=C(O)CC(O)CCCCCCCCC(O)=O,3-hydroxydodecanedioate*,3-hydroxydodecanedioate*,,HMDB0000413,pubchem:16663321,chemspider:13628081,,CAS:34574-69-1,HMDB0000413 +100001455,305,35121,147210,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,4324,NAMED,ZBSGKPYXQINNGF-UHFFFAOYSA-N,O=C(C1=CC=CN=C1)NCC(O)=O,nicotinurate (nicotinoylglycine),nicotinurate,,HMDB0003269,pubchem:68499,chemspider:61774,kegg:C05380,CAS:583-08-4,HMDB0003269 +100001456,400,35114,156140,Nucleotide,"Purine Metabolism, Guanine containing",4187,NAMED,FZWGECJQACGGTI-UHFFFAOYSA-N,O=C1C(N2C)=C(N=C2)N=C(N)N1,7-methylguanine,7-methylguanine,,HMDB0000897,pubchem:135398679,chemspider:10883,kegg:C02242,CAS:578-76-7,HMDB0000897 +100001461,402,42398,159466,Lipid,Lysophospholipid,2670,NAMED,BBYWOYAFBUOUFP-JOCHJYFZSA-N,O=P(OCC[NH3+])([O-])OC[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O,1-stearoyl-GPE (18:0),1-stearoyl-GPE (18:0),,HMDB0011130,pubchem:9547068,chemspider:7826018,,CAS:69747-55-3,HMDB0011130 +100001462,209,34437,126952,Lipid,Lysophospholipid,2712,NAMED,HFJVKBVEKQHVTO-OZAIVSQSSA-N,O=P(OCC(O)CO)(O)OC[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O,1-stearoyl-GPG (18:0),1-stearoyl-GPG (18:0),,,,,,,chemspider:21403138 +100001466,400,35132,156151,Nucleotide,"Pyrimidine Metabolism, Cytidine containing",4255,NAMED,RDPUKVRQKWBSPK-ZOQUXTDFSA-N,O[C@]([C@@]1(O)[H])([C@](O[C@](CO)1[H])([H])N2C=CC(N(C)C2=O)=N)[H],3-methylcytidine,3-methylcytidine,,HMDB0240577,pubchem:14237477,chemspider:9164190,,CAS:21028-20-6,HMDB0240577 +100001468,209,40469,143005,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,4325,NAMED,JLQSXXWTCJPCBC-UHFFFAOYSA-N,O=C(C1=C([H])N(C(C([H])=C1[H])=O)C([H])([H])[H])N([H])[H],N1-Methyl-2-pyridone-5-carboxamide,N1-Methyl-2-pyridone-5-carboxamide,,HMDB0004193,pubchem:69698,chemspider:62899,kegg:C05842,CAS:701-44-0,HMDB0004193 +100001472,209,35174,126980,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1580,NAMED,UNSRRHDPHVZAHH-YOILPLPUSA-N,O=C(O)CCC\C=C/C/C=C\C/C=C\CCCCCCCC,mead acid (20:3n9),mead acid (20:3n9),,HMDB0010378,pubchem:5312531,chemspider:4471956,,CAS:20590-32-3,HMDB0010378 +100001481,209,35153,128209,Lipid,Monoacylglycerol,2867,NAMED,JWPHORDRFVRZPP-KUBAVDMBSA-N,O=C(OCC(O)CO)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC,1-docosahexaenoylglycerol (22:6),1-docosahexaenoylglycerol (22:6),,HMDB0011587,pubchem:53480995,chemspider:10477810,,,HMDB0011587 +100001485,400,34456,156123,Peptide,Gamma-glutamyl Amino Acid,638,NAMED,SNCKGJWJABDZHI-SIPWABPFSA-N,CCC(C)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O,gamma-glutamylisoleucine*,gamma-glutamylisoleucine*,,HMDB0011170,pubchem:22885096,chemspider:21403145,,,HMDB0011170 +100001501,402,35160,158710,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1887,NAMED,IPOLTUVFXFHAHI-WHIOSMTNSA-N,[O-]C(C[C@@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)C[N+](C)(C)C)=O,oleoylcarnitine (C18:1),oleoylcarnitine (C18:1),,HMDB0005065,pubchem:6441392,chemspider:21403150,,CAS:38677-66-6,HMDB0005065 +100001509,400,45095,157090,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",397,NAMED,IHCPDBBYTYJYIL-UHFFFAOYSA-N,CCC(C)C(OC(CC([O-])=O)C[N+](C)(C)C)=O,2-methylbutyrylcarnitine (C5),2-methylbutyrylcarnitine (C5),,HMDB0000378,pubchem:6426901,chemspider:4932320,,CAS:31023-25-3,HMDB0000378 +100001510,209,32553,143728,Amino Acid,Tyrosine Metabolism,190,NAMED,CTYRPMDGLDAWRQ-UHFFFAOYSA-N,OS(OC1=CC=CC=C1)(=O)=O,phenol sulfate,phenol sulfate,,HMDB0060015,pubchem:74426,chemspider:67018,kegg:C02180,CAS:937-34-8,HMDB0060015 +100001511,402,33230,158553,Lipid,Lysophospholipid,2603,NAMED,LFUDDCMNKWEORN-KHPPLWFESA-N,O=P(OCC[N+](C)(C)C)([O-])OCC(O)COC(CCCCCCC/C=C\CCCCCC)=O,1-palmitoleoyl-GPC (16:1)*,1-palmitoleoyl-GPC* (16:1)*,,HMDB0010383,pubchem:24779461,chemspider:21403152,,,HMDB0010383 +100001527,209,35436,128227,Lipid,Fatty Acid Metabolism (Acyl Glycine),1806,NAMED,UPCKIPHSXMXJOX-UHFFFAOYSA-N,O=C(O)CNC(CCCCC)=O,hexanoylglycine,hexanoylglycine (C6),,HMDB0000701,pubchem:99463,chemspider:89859,,CAS:24003-67-6,HMDB0000701 +100001538,400,35661,156219,Xenobiotics,"Drug - Analgesics, Anesthetics",5422,NAMED,NNJVILVZKWQKPM-UHFFFAOYSA-N,CC1=CC=CC(C)=C1NC(CN(CC)CC)=O,lidocaine,lidocaine,,HMDB0014426,pubchem:3676,chemspider:3548,kegg:D00358,CAS:137-58-6,HMDB0014426 +100001539,400,33080,156000,Xenobiotics,"Drug - Analgesics, Anesthetics",5423,NAMED,WRMRXPASUROZGT-UHFFFAOYSA-N,CC1=CC=CC(C)=C1NC(CNCC)=O,N-ethylglycinexylidide,N-ethylglycinexylidide,,HMDB0060656,pubchem:24415,chemspider:22824,kegg:C16561,CAS:7728-40-7,HMDB0060656 +100001540,400,46225,157124,Partially Characterized Molecules,Partially Characterized Molecules,6453,NAMED,NPWMTBZSRRLQNJ-UHFFFAOYSA-N,O=C(CCC1N)NC1=O,glutamine_degradant*,glutamine_degradant*,,,,,,,CAS:2353-44-8 +100001541,209,36746,128281,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",395,NAMED,RILPIWOPNGRASR-UHFFFAOYSA-N,O=C(C(C(CC)C)O)O,2-hydroxy-3-methylvalerate,2-hydroxy-3-methylvalerate,,HMDB0000317,pubchem:164623,chemspider:144317,,CAS:488-15-3,HMDB0000317 +100001550,400,33009,155996,Xenobiotics,Food Component/Plant,4934,NAMED,XULZWQRXYTVUTE-ZETCQYMHSA-N,C[N+]1(C)[C@@H](CCCC1)[C@]([O-])=O,homostachydrine*,homostachydrine*,,HMDB0033433,pubchem:441447,chemspider:390180,kegg:C08283,CAS:1195-94-4,HMDB0033433 +100001551,402,33228,158552,Lipid,Lysophospholipid,2636,NAMED,LAXQYRRMGGEGOH-JXRLJXCWSA-N,C[N+](C)(C)CCOP(OC[C@@](O)([H])COC(CCC\C=C/C\C=C/C/C=C\C/C=C\CCCCC)=O)([O-])=O,1-arachidonoyl-GPC (20:4n6)*,1-arachidonoyl-GPC* (20:4)*,,HMDB0010395,pubchem:24779476,chemspider:21403155,kegg:C05208,,HMDB0010395 +100001562,209,35253,126137,Lipid,Lysophospholipid,2602,NAMED,NEGQHKSYEYVFTD-HSZRJFAPSA-N,OC[C@](OC(CCCCCCCCCCCCCCC)=O)([H])COP(OCC[N+](C)(C)C)([O-])=O,2-palmitoyl-GPC (16:0)*,2-palmitoyl-GPC* (16:0)*,,HMDB0061702,pubchem:15061532,chemspider:21403165,,,HMDB0061702 +100001567,402,35631,158748,Lipid,Lysophospholipid,2663,NAMED,YVYMBNSKXOXSKW-HXUWFJFHSA-N,O=P(OCC[NH3+])([O-])OC[C@H](O)COC(CCCCCCCCCCCCCCC)=O,1-palmitoyl-GPE (16:0),1-palmitoyl-GPE (16:0),,HMDB0011503,pubchem:9547069,chemspider:7826019,,CAS:53862-35-4,HMDB0011503 +100001569,402,35628,158745,Lipid,Lysophospholipid,2672,NAMED,PYVRVRFVLRNJLY-MZMPXXGTSA-N,O=P(OCC[NH3+])([O-])OC[C@H](O)COC(CCCCCCC\C=C/CCCCCCCC)=O,1-oleoyl-GPE (18:1),1-oleoyl-GPE (18:1),,HMDB0011506,pubchem:9547071,chemspider:7826021,,CAS:89576-29-4,HMDB0011506 +100001570,402,36600,158788,Lipid,Lysophospholipid,2674,NAMED,DBHKHNGBVGWQJE-HZJYTTRNSA-N,O=P(OCC(O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(O)OCCN,1-linoleoyl-GPE (18:2)*,1-linoleoyl-GPE (18:2)*,,HMDB0011507,pubchem:52925130,chemspider:21403170,,,HMDB0011507 +100001571,402,35186,158719,Lipid,Lysophospholipid,2687,NAMED,ROPRRXYVXLDXQO-XSQXPFHXSA-N,NCCOP(OC[C@@](O)([H])COC(CCC\C=C/C\C=C/C/C=C\C/C=C\CCCCC)=O)(O)=O,1-arachidonoyl-GPE (20:4n6)*,1-arachidonoyl-GPE (20:4n6)*,,HMDB0011517,pubchem:42607465,chemspider:21403171,,,HMDB0011517 +100001577,209,48434,155079,Amino Acid,Urea cycle; Arginine and Proline Metabolism,504,NAMED,WMQMIOYQXNRROC-LURJTMIESA-N,OC([C@@H](NC(C)=O)CCCNC(N)=O)=O,N-acetylcitrulline,N-acetylcitrulline,,HMDB0000856,pubchem:656979,chemspider:571213,"kegg:C15532,C02851",CAS:33965-42-3,HMDB0000856 +100001579,209,35675,128275,Lipid,"Fatty Acid, Monohydroxy",1969,NAMED,JGHSBPIZNUXPLA-UHFFFAOYSA-N,O=C(O)C(O)CCCCCCCCCCCCCC,2-hydroxypalmitate,2-hydroxypalmitate,,HMDB0031057,"pubchem:12575964,92836,11065598",chemspider:83805,,CAS:764-67-0,HMDB0031057 +100001580,209,37478,127695,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1577,NAMED,AVKOENOBFIYBSA-WMPRHZDHSA-N,OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O,docosapentaenoate (n6 DPA; 22:5n6),docosapentaenoate (n6 DPA; 22:5n6),,HMDB0001976,pubchem:6441454,chemspider:4945614,kegg:C16513,CAS:25182-74-5,HMDB0001976 +100001586,305,46957,148205,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,4358,NAMED,RGHNJXZEOKUKBD-NRXMZTRTSA-N,OC([C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)=O,gulonate*,gulonate*,,HMDB0003290,pubchem:152304,chemspider:7969943,kegg:C00800,CAS:20246-53-1,HMDB0003290 +100001590,209,35437,128229,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",427,NAMED,DCICDMMXFIELDF-UHFFFAOYSA-N,O=C(O)CNC(C(C)C)=O,isobutyrylglycine,isobutyrylglycine (C4),,HMDB0000730,pubchem:10855600,chemspider:9030891,,CAS:15926-18-8,HMDB0000730 +100001593,400,44664,157075,Amino Acid,Lysine Metabolism,127,NAMED,NXJAXUYOQLTISD-UHFFFAOYSA-N,[O-]C(CC(C[N+](C)(C)C)OC(CCCC(O)=O)=O)=O,glutarylcarnitine (C5-DC),glutarylcarnitine (C5-DC),,HMDB0013130,pubchem:71317118,chemspider:21403175,,CAS:102636-82-8,HMDB0013130 +100001594,400,35433,156184,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",364,NAMED,IGLHHSKNBDXCEY-UHFFFAOYSA-N,[O-]C(CC(C[N+](C)(C)C)OC(CC(O)(C)C)=O)=O,beta-hydroxyisovaleroylcarnitine,beta-hydroxyisovaleroylcarnitine,,,,,,CAS:99159-87-2,chemspider:21403176 +100001596,400,35482,156193,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),1776,NAMED,XROYFEWIXXCPAW-UHFFFAOYSA-N,[O-]C(CC(C[N+](C)(C)C)OC(C(C)C(O)=O)=O)=O,2-methylmalonylcarnitine (C4-DC),2-methylmalonylcarnitine (C4-DC),,HMDB0013133,pubchem:53481628,chemspider:21403178,,CAS:149181-64-6,HMDB0013133 +100001597,400,35428,156182,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",400,NAMED,WURBQCVBQNMUQT-RMKNXTFCSA-N,[O-]C(CC(C[N+](C)(C)C)OC(/C(C)=C/C)=O)=O,tiglylcarnitine (C5:1-DC),tiglyl carnitine (C5),,HMDB0002366,pubchem:22833596,chemspider:17216200,,CAS:64191-86-2,HMDB0002366 +100001604,209,35322,144222,Xenobiotics,Drug - Topical Agents,5966,NAMED,FPXPQMOQWJZYBL-UHFFFAOYSA-N,OC1=CC=C(C=C1)OS(=O)(O)=O,hydroquinone sulfate,hydroquinone sulfate,,HMDB0240263,pubchem:161220,chemspider:141624,kegg:C00530,CAS:123-31-9,HMDB0240263 +100001605,209,35320,143730,Xenobiotics,Benzoate Metabolism,4499,NAMED,MZPWKJZDOCIALD-UHFFFAOYSA-N,O=S(OC1=C(O)C=CC=C1)(O)=O,catechol sulfate,catechol sulfate,,HMDB0059724,pubchem:3083879,chemspider:2341024,,CAS:4918-96-1,HMDB0059724 +100001606,305,35324,238705,Lipid,Sterol,3194,NAMED,BHYOQNUELFTYRT-UHFFFAOYSA-N,CC1(C2C(C)CCCC(C)C)C(CC2)C(CC=C3C4(CCC(OS(=O)(O)=O)C3)C)C4CC1,cholesterol sulfate,cholesterol sulfate,,HMDB00653,pubchem:65076,chemspider:4371550,kegg:C18043,CAS:2864-50-8,HMDB00653 +100001609,209,36776,128301,Lipid,Sterol,3207,NAMED,SATGKQGFUDXGAX-MYWFJNCASA-N,O=C(C(CCC[C@H]([C@H]1CC[C@H]2[C@H]3[C@@H]([C@]4(C)C(C[C@H]3O)=CC(CC4)=O)CC[C@@]21C)C)C)O,7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca),7-HOCA,,HMDB0012458,pubchem:3081085,chemspider:2338765,kegg:C17337,CAS:115538-85-7,HMDB0012458 +100001612,400,35665,156223,Amino Acid,Glutamate Metabolism,55,NAMED,OPVPGKGADVGKTG-UHFFFAOYSA-N,CC(NC(C(NC(CCC(O)=O)C(O)=O)=O)CC(O)=O)=O,N-acetyl-aspartyl-glutamate (NAAG),N-acetyl-aspartyl-glutamate (NAAG),,HMDB0001067,pubchem:188803,chemspider:5065,kegg:C12270,CAS:3106-85-2,HMDB0001067 +100001613,209,35669,128271,Lipid,"Fatty Acid, Dicarboxylate",1692,NAMED,HQHCYKULIHKCEB-UHFFFAOYSA-N,O=C(O)CCCCCCCCCCCCC(O)=O,tetradecanedioate (C14-DC),tetradecanedioate (C14),,HMDB0000872,pubchem:13185,chemspider:12630,,CAS:821-38-5,HMDB0000872 +100001614,209,35678,128277,Lipid,"Fatty Acid, Dicarboxylate",1696,NAMED,QQHJDPROMQRDLA-UHFFFAOYSA-N,O=C(O)CCCCCCCCCCCCCCC(O)=O,hexadecanedioate (C16-DC),hexadecanedioate (C16),,HMDB0000672,pubchem:10459,chemspider:10027,kegg:C19615,CAS:505-54-4,HMDB0000672 +100001615,209,36754,128289,Lipid,"Fatty Acid, Dicarboxylate",1699,NAMED,BNJOQKFENDDGSC-UHFFFAOYSA-N,O=C(O)CCCCCCCCCCCCCCCCC(O)=O,octadecanedioate (C18-DC),octadecanedioate (C18),,HMDB0000782,pubchem:70095,chemspider:63283,,CAS:871-70-5,HMDB0000782 +100001617,209,42395,128311,Lipid,"Fatty Acid, Dicarboxylate",1684,NAMED,LWBHHRRTOZQPDM-UHFFFAOYSA-N,O=C(O)CCCCCCCCCC(O)=O,undecanedioate (C11-DC),undecanedioate (C11-DC),,HMDB0000888,pubchem:15816,chemspider:15037,,CAS:1852-04-6,HMDB0000888 +100001620,400,37455,156380,Lipid,Phospholipid Metabolism,2241,NAMED,JZNWSCPGTDBMEW-UHFFFAOYSA-N,O=P(OCCN)(O)OCC(CO)O,glycerophosphoethanolamine,glycerophosphoethanolamine,,HMDB0000114,pubchem:123874,chemspider:110410,kegg:C01233,CAS:33049-08-0,HMDB0000114 +100001624,209,35635,128251,Xenobiotics,Benzoate Metabolism,4572,NAMED,QVWAEZJXDYOKEH-UHFFFAOYSA-N,O=C(CCC1=CC(O)=CC=C1)O,3-(3-hydroxyphenyl)propionate,3-(3-hydroxyphenyl)propionate,,HMDB0000375,pubchem:91,chemspider:89,kegg:C11457,CAS:621-54-5,HMDB0000375 +100001635,400,35651,156211,Xenobiotics,Chemical,6155,NAMED,WQXNXVUDBPYKBA-YFKPBYRVSA-N,O=[C@](O)[C@H]1N=C(C)NCC1,ectoine,ectoine,,HMDB0240650,pubchem:126041,chemspider:112069,kegg:C06231,CAS:96702-03-3,HMDB0240650 +100001654,209,34214,142524,Lipid,Lysophospholipid,2732,NAMED,LXUGKKVCSTYZFK-OSKOXSHBSA-N,[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)O)=O)([C@]1(O)[H])[H])O,1-arachidonoyl-GPI (20:4)*,1-arachidonoyl-GPI* (20:4)*,,HMDB0061690,pubchem:121596217,,,,HMDB0061690 +100001655,209,35305,146820,Lipid,Lysophospholipid,2718,NAMED,UOXRPRZMAROFPH-AQFLIPHUSA-N,[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCCCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O,1-palmitoyl-GPI (16:0),1-palmitoyl-GPI* (16:0),,HMDB0061695,pubchem:71296207,,,,HMDB0061695 +100001657,209,32620,142564,Lipid,Secondary Bile Acid Metabolism,3501,NAMED,FHXBAFXQVZOILS-OETIFKLTSA-N,C[C@]12[C@@]([C@@]([C@@](CC2)([H])[C@](CC3)(C)[C@@]4([H])C[C@@H]3OS(=O)(O)=O)(CC4)[H])([H])CC[C@]1([H])[C@H](C)CCC(NCC(O)=O)=O,glycolithocholate sulfate*,glycolithocholate sulfate*,,HMDB0002639,pubchem:72222,chemspider:65188,kegg:C11301,CAS:15324-64-8,HMDB0002639 +100001658,209,36850,128309,Lipid,Secondary Bile Acid Metabolism,3503,NAMED,HSNPMXROZIQAQD-VUIPEFFGSA-N,C[C@@]([C@]([C@@](CC1)([H])[C@@]2([H])[C@](CC3)(C)[C@]1([H])C[C@@H]3OS(=O)(O)=O)(CC4)[H])(CC2)[C@]4([H])[C@H](C)CCC(NCCS(O)(=O)=O)=O,taurolithocholate 3-sulfate,taurolithocholate 3-sulfate,,HMDB0002580,pubchem:440071,chemspider:389078,kegg:C03642,CAS:64936-83-0,HMDB0002580 +100001662,400,36747,156251,Lipid,Carnitine Metabolism,1932,NAMED,JHPNVNIEXXLNTR-UHFFFAOYSA-N,C[N+](C)(C)CCCC([O-])=O,deoxycarnitine,deoxycarnitine,,HMDB0001161,pubchem:22620,chemspider:705,kegg:C01181,CAS:6249-56-5,HMDB0001161 +100001664,209,48130,151119,Nucleotide,"Purine Metabolism, Adenine containing",4175,NAMED,VKGZCEJTCKHMRL-UHFFFAOYSA-N,OCC(O1)C(O)C(O)C1N2C=NC3=C(NC(CC(O)=O)C(O)=O)N=CN=C32,N6-succinyladenosine,N6-succinyladenosine,,HMDB0000912,pubchem:165243,,,CAS:4542-23-8,HMDB0000912 +100001668,400,61868,218616,Amino Acid,Histidine Metabolism,96,NAMED,AHPWEWASPTZMEK-UHFFFAOYSA-N,OCC(O1)C(O)C(O)C1N2C=NC(CC(O)=O)=C2,1-ribosyl-imidazoleacetate*,1-ribosyl-imidazoleacetate*,,HMDB0002331,pubchem:440569,chemspider:4292299,kegg:C05131,CAS:29605-99-0,HMDB0002331 +100001716,400,35971,235041,Xenobiotics,Drug - Psychoactive,5890,NAMED,KVWDHTXUZHCGIO-UHFFFAOYSA-N,CN(CC1)CCN1C2=NC3=CC=CC=C3NC4=C2C=C(C)S4,olanzapine,olanzapine,,HMDB0005012,pubchem:135398745,chemspider:10442212,kegg:C07322,CAS:132539-06-1,HMDB0005012 +100001721,305,36751,145848,Amino Acid,Lysine Metabolism,106,NAMED,VEYYWZRYIYDQJM-ZETCQYMHSA-N,OC([C@H](CCCCN)NC(C)=O)=O,N2-acetyllysine,N2-acetyllysine,,HMDB0000446,pubchem:92907,chemspider:83869,kegg:C12989,CAS:1946-82-3,HMDB0000446 +100001730,305,62952,220827,Lipid,"Fatty Acid, Dihydroxy",2038,NAMED,DZAIOXUZHHTJKN-UHFFFAOYSA-N,O=C(CC(CO)O)O,"3,4-dihydroxybutyrate","3,4-dihydroxybutyrate",,HMDB0000337,pubchem:150929,,,CAS:51267-44-8,HMDB0000337 +100001731,209,42087,143935,Amino Acid,Tryptophan Metabolism,307,NAMED,DVJIJAYHBZALOJ-UHFFFAOYSA-N,O=C(NC(CCC(N)=O)C(O)=O)CC1=CNC2=C1C=CC=C2,indoleacetylglutamine,indoleacetylglutamine,,HMDB0013240,pubchem:25200879,,,,HMDB0013240 +100001733,209,54907,208284,Lipid,Fatty Acid Metabolism (Acyl Glutamine),1782,NAMED,NONGMLDQXRDGIT-UHFFFAOYSA-N,O=C(CCCCC)NC(CCC(N)=O)C(O)=O,hexanoylglutamine,hexanoylglutamine,,,,,,,HMDB0242182 +100001734,209,36752,128287,Amino Acid,Lysine Metabolism,107,NAMED,DTERQYGMUDWYAZ-ZETCQYMHSA-N,N[C@@H](CCCCNC(C)=O)C(O)=O,N6-acetyllysine,N6-acetyllysine,,HMDB0000206,pubchem:92832,chemspider:83801,kegg:C02727,CAS:692-04-6,HMDB0000206 +100001739,209,35718,143707,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1573,NAMED,AHANXAKGNAKFSK-PDBXOOCHSA-N,CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=O,dihomo-linolenate (20:3n3 or n6),dihomolinolenate (20:3n3 or 3n6),,HMDB0002925,pubchem:5280581,chemspider:4471954,kegg:C03242,CAS:17046-59-2,HMDB0002925 +100001740,305,46142,146560,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",1352,NAMED,FBPFZTCFMRRESA-UHFFFAOYSA-N,OCC(O)C(O)C(O)C(O)CO,mannitol/sorbitol,mannitol/sorbitol,,"HMDB0000247,HMDB0000765","pubchem:5780,6251",chemspider:440,"kegg:C00392,C00794",,HMDB0000247 +100001743,400,37097,156317,Amino Acid,Tryptophan Metabolism,264,NAMED,AOHCBEAZXHZMOR-ZDUSSCGKSA-N,O=C([O-])[C@@H]([N@+](C)(C)C)CC1=CNC2=C1C=CC=C2,tryptophan betaine,tryptophan betaine,,HMDB0061115,pubchem:442106,chemspider:390633,kegg:C09213,CAS:20671-76-5,HMDB0061115 +100001755,209,36098,144223,Xenobiotics,Benzoate Metabolism,4526,NAMED,IETVQHUKTKKBFF-UHFFFAOYSA-N,O=S(OC1=CC=C(C=C)C=C1)(O)=O,4-vinylphenol sulfate,4-vinylphenol sulfate,,HMDB0062775,pubchem:6426766,chemspider:4932200,kegg:C05627,CAS:2628-17-3,HMDB0062775 +100001756,209,36099,144224,Xenobiotics,Benzoate Metabolism,4524,NAMED,DWZGLEPNCRFCEP-UHFFFAOYSA-N,O=S(OC1=CC=C(CC)C=C1)(O)=O,4-ethylphenylsulfate,4-ethylphenyl sulfate,,HMDB0062551,pubchem:20822574,,kegg:C13637,CAS:123-07-9,HMDB0062551 +100001757,209,36095,144225,Xenobiotics,Food Component/Plant,5078,NAMED,NODSEPOUFZPJEQ-UHFFFAOYSA-N,CC(C)C1=CC=C(C)C=C1OS(=O)(O)=O,thymol sulfate,thymol sulfate,,HMDB0062720,pubchem:12456386,chemspider:10709958,kegg:C09908,CAS:89-83-8,HMDB0062720 +100001765,305,36749,146966,Lipid,"Fatty Acid, Dicarboxylate",1670,NAMED,SYEOWUNSTUDKGM-UHFFFAOYSA-N,O=C(O)CC(C)CCC(O)=O,3-methyladipate,3-methyladipate,,HMDB0000555,pubchem:12292,chemspider:11789,,CAS:3058-01-3,HMDB0000555 +100001767,209,48428,155071,Xenobiotics,Food Component/Plant,5118,NAMED,VTYFITADLSVOAS-UHFFFAOYSA-N,NC(C(O)=O)CCCCN1C(C=O)=CC=C1CO,pyrraline,pyrraline,,HMDB0033143,pubchem:14274616,chemspider:19980286,kegg:C21013,CAS:74509-14-1,HMDB0033143 +100001777,209,36602,146821,Lipid,Lysophospholipid,2724,NAMED,UGDOFRYHDCDVHD-JCASDCETSA-N,[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCC/C=C\CCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O,1-oleoyl-GPI (18:1),1-oleoyl-GPI (18:1),,HMDB0061693,pubchem:86289645,,,,HMDB0061693 +100001778,209,36594,146822,Lipid,Lysophospholipid,2726,NAMED,SAHCQBPGXQFTRA-WNOZMNFTSA-N,[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)O)=O)([C@]1(O)[H])[H])O,1-linoleoyl-GPI (18:2)*,1-linoleoyl-GPI* (18:2)*,,HMDB0240597,pubchem:11124828,,,,HMDB0240597 +100001787,209,46331,145275,Xenobiotics,"Drug - Analgesics, Anesthetics",5393,NAMED,XWJUDDGELKXYNO-QMMMGPOBSA-N,OC1=CC=C2C(C=CC([C@H](C)C(O)=O)=C2)=C1,desmethylnaproxen,desmethylnaproxen,,HMDB0013989,pubchem:162920,chemspider:18640362,,CAS:52079-10-4,HMDB0013989 +100001788,209,46106,143713,Xenobiotics,"Drug - Analgesics, Anesthetics",5394,NAMED,BNKMSCMOWGCUOF-QMMMGPOBSA-N,C[C@H](C(O)=O)C1=CC2=CC=C(OS(=O)(O)=O)C=C2C=C1,desmethylnaproxen sulfate,desmethylnaproxen sulfate,,,pubchem:184679,chemspider:160559,,,pubchem:184679 +100001791,209,33173,142539,Xenobiotics,"Drug - Analgesics, Anesthetics",5380,NAMED,HRLQZTOIKWEZBN-UHFFFAOYSA-N,CC(NC1=C(O)C=C(OS(=O)(O)=O)C=C1)=O,2-hydroxyacetaminophen sulfate*,2-hydroxyacetaminophen sulfate*,,HMDB0062547,pubchem:86290013,chemspider:34448632,,,HMDB0062547 +100001793,209,47031,148286,Xenobiotics,"Drug - Analgesics, Anesthetics",5381,NAMED,NZKKXAGORRATJB-UHFFFAOYSA-N,CC(NC1=C(OC)C=C(OS(=O)(O)=O)C=C1)=O,2-methoxyacetaminophen sulfate*,2-methoxyacetaminophen sulfate*,,HMDB0062550,pubchem:86290014,chemspider:34448633,,,HMDB0062550 +100001795,209,33161,153167,Xenobiotics,"Drug - Analgesics, Anesthetics",5382,NAMED,GDCCQRYSPGZVPX-UHFFFAOYSA-N,CC(NC1=C(OC)C=C(OC2OC(C(O)=O)C(O)C(O)C2O)C=C1)=O,2-methoxyacetaminophen glucuronide*,2-methoxyacetaminophen glucuronide*,,HMDB0240215,pubchem:121596203,chemspider:52083351,,,HMDB0240215 +100001797,400,34365,156081,Xenobiotics,"Drug - Analgesics, Anesthetics",5383,NAMED,LLHICPSCVFRWDT-UHFFFAOYSA-N,CC(NC1=CC=C(O)C(SCC(C(O)=O)N)=C1)=O,3-(cystein-S-yl)acetaminophen*,3-(cystein-S-yl)acetaminophen*,,HMDB0240217,pubchem:171264,chemspider:4403253,,CAS:53446-10-9,HMDB0240217 +100001806,209,36845,143732,Xenobiotics,Benzoate Metabolism,4560,NAMED,CYGSXDXRHXMAOV-UHFFFAOYSA-N,O=S(OC1=CC=CC=C1C)(O)=O,o-cresol sulfate,o-cresol sulfate,,HMDB0011635,pubchem:11615528,chemspider:9790277,,,HMDB0011635 +100001809,209,36847,143734,Xenobiotics,Benzoate Metabolism,4521,NAMED,TXENPQZYQPWRAV-UHFFFAOYSA-N,O=S(OC1=C(CC)C=CC=C1)(O)=O,2-ethylphenylsulfate,2-ethylphenylsulfate,,,,,,, +100001810,400,36808,156271,Amino Acid,Urea cycle; Arginine and Proline Metabolism,498,NAMED,YDGMGEXADBMOMJ-LURJTMIESA-N,N[C@@H](CCCNC(N(C)C)=N)C(O)=O,dimethylarginine (SDMA + ADMA),dimethylarginine (ADMA + SDMA),,"HMDB0003334,HMDB0001539","pubchem:123831,169148",chemspider:110375,"kegg:C21189,C03626",CAS:102783-24-4,HMDB0003334 +100001843,400,37063,156289,Peptide,Gamma-glutamyl Amino Acid,632,NAMED,WQXXXVRAFAKQJM-WHFBIAKZSA-N,C[C@H](NC(CC[C@H](N)C(O)=O)=O)C(O)=O,gamma-glutamylalanine,gamma-glutamylalanine,,HMDB0029142,pubchem:440103,chemspider:389104,kegg:C03738,CAS:5875-41-2,HMDB0029142 +100001851,305,37076,147598,Amino Acid,"Glycine, Serine and Threonine Metabolism",11,NAMED,JJIHLJJYMXLCOY-BYPYZUCNSA-N,OC[C@@H](C(O)=O)NC(C)=O,N-acetylserine,N-acetylserine,,HMDB0002931,pubchem:65249,chemspider:58744,,CAS:97-14-3,HMDB0002931 +100001856,402,42448,164202,Lipid,Phosphatidylethanolamine (PE),2426,NAMED,JQKOHRZNEOQNJE-AYBNWLFXSA-N,O=C(CCCCCCC/C=C/CCCCCCCC)O[C@@H](COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCC)=O,1-stearoyl-2-oleoyl-GPE (18:0/18:1),1-stearoyl-2-oleoyl-GPE (18:0/18:1),,HMDB0008993,pubchem:9546742,,,,HMDB0008993 +100001859,305,37112,145854,Lipid,Inositol Metabolism,2203,NAMED,CDAISMWEOUEBRE-LKPKBOIGSA-N,O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,chiro-inositol,chiro-inositol,,HMDB0240209,,chemspider:10254647,kegg:C19891,CAS:643-12-9,HMDB0240209 +100001868,209,37181,144354,Xenobiotics,Food Component/Plant,5089,NAMED,KFDHKOFCRYUXLA-UHFFFAOYSA-N,C=CCC1=CC=C(OS(=O)(O)=O)C=C1,4-allylphenol sulfate,4-allylphenol sulfate,,,pubchem:66633409,,,,pubchem:66633409 +100001869,402,42450,164205,Lipid,Phosphatidylcholine (PC),2334,NAMED,PSVRFUPOQYJOOZ-QNPWAGBNSA-N,C[N+](C)(CCOP([O-])(OC[C@@]([H])(COC(CCCCCCCCCCCCCCCCC)=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)C,1-stearoyl-2-arachidonoyl-GPC (18:0/20:4),1-stearoyl-2-arachidonoyl-GPC (18:0/20:4),,HMDB0008048,pubchem:16219824,chemspider:17347139,,CAS:35418-59-8,HMDB0008048 +100001870,402,42449,164197,Lipid,Phosphatidylethanolamine (PE),2411,NAMED,HBZNVZIRJWODIB-NHCUFCNUSA-N,O=C(CCCCCCC/C=C\C/C=C\CCCCC)O[C@@H](COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCC)=O,1-palmitoyl-2-linoleoyl-GPE (16:0/18:2),1-palmitoyl-2-linoleoyl-GPE (16:0/18:2),,HMDB0005322,pubchem:9546747,chemspider:7825697,,,HMDB0005322 +100001872,402,52235,164206,Lipid,Phosphatidylserine (PS),2509,NAMED,SVOUGFFDROZBJI-DNALCEECSA-N,O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(O)(OC[C@]([NH3+])(C([O-])=O)[H])=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O,1-stearoyl-2-arachidonoyl-GPS (18:0/20:4),1-stearoyl-2-arachidonoyl-GPS (18:0/20:4),,HMDB0012383,pubchem:24779545,,,,HMDB0012383 +100001876,402,52605,165336,Lipid,Sphingolipid Synthesis,3002,NAMED,YHEDRJPUIRMZMP-UHFFFAOYSA-N,OP(O)(OCC(C(CCCCCCCCCCCCCCC)O)N)=O,sphinganine-1-phosphate,sphinganine-1-phosphate,,HMDB0001383,pubchem:520,chemspider:505,,CAS:19794-97-9,HMDB0001383 +100001882,402,52234,164199,Lipid,Hexosylceramides (HCER),3059,NAMED,YMYQEDCYNANIPI-OQRGLTFYSA-N,OC1C(CO)OC(OC[C@H](NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)C1O,glycosyl-N-stearoyl-sphingosine (d18:1/18:0),glycosyl-N-stearoyl-sphingosine (d18:1/18:0),,,,,,, +100001925,400,37104,156323,Peptide,Dipeptide,762,NAMED,SZJNCZMRZAUNQT-IUCAKERBSA-N,O=C(N[C@H]1CC(C)C)[C@H]2N(CCC2)C1=O,cyclo(leu-pro),cyclo(leu-pro),,HMDB0034276,pubchem:7074739,chemspider:5428292,,CAS:2873-36-1,HMDB0034276 +100001933,402,37033,158830,Xenobiotics,Drug - Neurological,5823,NAMED,FFGPTBGBLSHEPO-UHFFFAOYSA-N,O=C(N1C2=C(C=CC3=CC=CC=C13)C=CC=C2)N,carbamazepine,carbamazepine,,HMDB0014704,pubchem:2554,chemspider:2457,"kegg:C06868,D00252",CAS:298-46-4,HMDB0014704 +100001946,400,37077,156299,Peptide,Dipeptide,745,NAMED,OWOHLURDBZHNGG-YFKPBYRVSA-N,O=C(NC1)[C@H](CCC2)N2C1=O,cyclo(gly-pro),cyclo(gly-pro),,,pubchem:193540,chemspider:112149,,CAS:3705-27-9,pubchem:193540 +100001948,400,37058,156287,Energy,TCA Cycle,1448,NAMED,HAEVNYBCYZZDFL-UHFFFAOYSA-N,[O-]C(CC(C[N+](C)(C)C)OC(CCC(O)=O)=O)=O,succinylcarnitine (C4-DC),succinylcarnitine (C4-DC),,HMDB0061717,pubchem:71464481,chemspider:28639166,,CAS:256928-74-2,HMDB0061717 +100001950,402,32586,158528,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,4410,NAMED,BPYKTIZUTYGOLE-VVCLLGATSA-N,CC(C(N/1)=O)=C(C=C)C1=C/C2=C(C)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(C)=C(/C=C4NC(C(C=C)=C\4C)=O)N3)N2,"bilirubin (E,E)*","bilirubin (E,E)*",,HMDB0240584,pubchem:129320511,chemspider:4474753,,,HMDB0240584 +100001951,402,47886,160233,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,4411,NAMED,BPYKTIZUTYGOLE-BMNRKXRESA-N,CC(C(N/1)=O)=C(C=C)C1=C/C2=C(C)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(C)=C(/C=C4NC(C(C=C)=C/4C)=O)N3)N2,"bilirubin (E,Z or Z,E)*","bilirubin (E,Z or Z,E)*",,HMDB0000488,pubchem:5799469,chemspider:4705847,kegg:C00486,,HMDB0000488 +100001956,400,37431,156358,Amino Acid,Urea cycle; Arginine and Proline Metabolism,518,NAMED,CWLQUGTUXBXTLF-UHFFFAOYSA-N,O=C(O)C1N(C)CCC1,N-methylproline,N-methylproline,,HMDB0094696,pubchem:643474,chemspider:541,,CAS:475-11-6,HMDB0094696 +100001977,402,57591,211608,Cofactors and Vitamins,Vitamin A Metabolism,4436,NAMED,DMASLKHVQRHNES-QQGJMDNJSA-N,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CC(O)C1,beta-cryptoxanthin,beta-cryptoxanthin,,HMDB0033844,pubchem:5281235,chemspider:4904571,kegg:C08591,CAS:472-70-8,HMDB0033844 +100001987,209,37190,144226,Lipid,Androgenic Steroids,3387,NAMED,JHFAETDERBWUOO-ARKAXQQOSA-N,C[C@@]12[C@](CCC3C2CC[C@@]4(C)C3CC[C@@H]4OS(=O)(O)=O)([H])C[C@@H](OS(=O)(O)=O)CC1,"5alpha-androstan-3beta,17beta-diol disulfate","5alpha-androstan-3beta,17beta-diol disulfate",,HMDB00493,pubchem:90186325,,kegg:C12525,CAS:571-20-0,HMDB00493 +100001988,209,37198,144254,Lipid,Progestin Steroids,3281,NAMED,LSQGWMYMIHQKSA-VNCHAANSSA-N,C[C@@]12[C@](CCC3C2CC[C@@]4(C)C3CCC4C(OS(=O)(O)=O)C)([H])C[C@@H](OS(=O)(O)=O)CC1,"5alpha-pregnan-3beta,20alpha-diol disulfate","5alpha-pregnan-3beta,20alpha-diol disulfate",,HMDB0094650,pubchem:118703093,,,,HMDB0094650 +100001989,209,57741,213336,Lipid,Secondary Bile Acid Metabolism,3536,NAMED,HCXZDHWUVRQLGC-UHFFFAOYSA-N,O=S(OC1CCC2(C)C(CCC3C2CCC4(C)C3CCC4C(CCC(NCC(O)=O)=O)C)=C1)(O)=O,glycocholenate sulfate*,glycocholenate sulfate*,,,,,,, +100001990,209,32807,142566,Lipid,Secondary Bile Acid Metabolism,3537,NAMED,OEDITLKCLMKBOM-UHFFFAOYSA-N,O=S(OC1CCC2(C)C(CCC3C2CCC4(C)C3CCC4C(CCC(NCCS(=O)(O)=O)=O)C)=C1)(O)=O,taurocholenate sulfate*,taurocholenate sulfate*,,,,,,, +100001992,209,37202,144229,Lipid,Androgenic Steroids,3364,NAMED,UWPTUYJASNIIJM-QJIZPQHZSA-N,C[C@@]12C(CCC3C2CC[C@@]4(C)C3CC[C@@H]4OS(=O)(O)=O)=C[C@@H](OS(=O)(O)=O)CC1,"androstenediol (3beta,17beta) disulfate (1)","androstenediol (3beta,17beta) disulfate (1)",,HMDB0240313,pubchem:87120982,,kegg:C04295,,HMDB0240313 +100001993,209,32562,149820,Lipid,Pregnenolone Steroids,3261,NAMED,RKYCGXFEFAPXIP-BWUXAKENSA-N,C[C@@]12C(CCC3C2CC[C@@]4(C)C3CCC4C(OS(=O)(O)=O)C)=CC(OS(=O)(O)=O)CC1,pregnenediol disulfate (C21H34O8S2)*,pregnen-diol disulfate*,,,,,,, +100001994,209,37203,144269,Lipid,Androgenic Steroids,3365,NAMED,UWPTUYJASNIIJM-QJIZPQHZSA-N,C[C@]12C(CCC3C1CC[C@]4(C3CC[C@@H]4OS(=O)(O)=O)C)=C[C@H](CC2)OS(=O)(O)=O,"androstenediol (3beta,17beta) disulfate (2)","androstenediol (3beta,17beta) disulfate (2)",,HMDB0240313,pubchem:87120982,,,,HMDB0240313 +100001999,209,46115,143743,Lipid,Pregnenolone Steroids,3254,NAMED,CBOVWLYQUCVTFA-WGKOQXAXSA-N,C[C@@]1([C@H]2[C@@](COS(=O)(O)=O)=O)[C@](CC2)([H])[C@@](CC=C3[C@@]4(CC[C@H](OS(=O)(O)=O)C3)C)([H])[C@@]4([H])CC1,21-hydroxypregnenolone disulfate,21-hydroxypregnenolone disulfate,,,pubchem:134595,chemspider:118625,,CAS:1164-98-3,pubchem:134595 +100002009,209,37196,144279,Lipid,Progestin Steroids,3272,NAMED,NOGKXXMAHGCQBS-VNCHAANSSA-N,O[C@H]1CC[C@@]2(C)[C@](CCC3C2CC[C@@]4(C)C3CCC4C(C)OS(=O)(O)=O)([H])C1,"5alpha-pregnan-3beta,20beta-diol monosulfate (1)","5alpha-pregnan-3beta,20beta-diol monosulfate (1)",,HMDB0240580,,,,,HMDB0240580 +100002014,209,37200,144283,Lipid,Progestin Steroids,3275,NAMED,ZIVKBPVUJZDVBI-MHACIFFSSA-N,C[C@@]12[C@](CCC3C2CC[C@@]4(C)C3CCC4[C@](C)([H])O)([H])C[C@@H](OS(=O)(O)=O)CC1,"5alpha-pregnan-3beta,20alpha-diol monosulfate (2)","5alpha-pregnan-3beta,20alpha-diol monosulfate (2)",,,,,,,HMDB0240579 +100002015,209,46172,144285,Lipid,Progestin Steroids,3282,NAMED,LSQGWMYMIHQKSA-UHFFFAOYSA-N,CC(OS(=O)(O)=O)C1CCC2C3CCC4CC(OS(=O)(O)=O)CCC4(C)C3CCC21C,5alpha-pregnan-diol disulfate,5alpha-pregnan-diol disulfate,,"HMDB0240581,HMDB0240582","pubchem:3082277,5127902",chemspider:4302261,,,HMDB0240581 +100002017,209,37184,144264,Lipid,Androgenic Steroids,3381,NAMED,JHFAETDERBWUOO-ILBJSTGGSA-N,C[C@@]12[C@](CCC3C2CC[C@@]4(C)C3CC[C@@H]4OS(=O)(O)=O)([H])C[C@H](OS(=O)(O)=O)CC1,"5alpha-androstan-3alpha,17beta-diol disulfate","5alpha-androstan-3alpha,17beta-diol disulfate",,HMDB0094682,pubchem:56639109,,,,HMDB0094682 +100002018,209,37186,144270,Lipid,Androgenic Steroids,3379,NAMED,LERFMBCTNMFXCT-ILBJSTGGSA-N,C[C@@]12[C@](CCC3C2CC[C@@]4(C)C3CC[C@@H]4O)([H])C[C@H](OS(=O)(O)=O)CC1,"5alpha-androstan-3alpha,17beta-diol monosulfate (1)","5alpha-androstan-3alpha,17beta-diol monosulfate (1)",,,"pubchem:121596226,121596225",,,,pubchem:121596226 +100002021,209,37187,144291,Lipid,Androgenic Steroids,3390,NAMED,JHFAETDERBWUOO-ILSMVHKQSA-N,O=S(O[C@@H]1CCC2C3CC[C@@]4([H])C[C@@H](OS(=O)(O)=O)CC[C@]4(C)C3CC[C@@]21C)(O)=O,"5alpha-androstan-3beta,17alpha-diol disulfate","5alpha-androstan-3beta,17alpha-diol disulfate",,HMDB0094682,pubchem:56639109,,,,HMDB0094682 +100002024,209,37192,144276,Lipid,Androgenic Steroids,3386,NAMED,KWYNDVHEQWYGIL-ARKAXQQOSA-N,O[C@H]1CC[C@@]2(C)[C@](CCC3C2CC[C@@]4(C)C3CC[C@@H]4OS(=O)(O)=O)([H])C1,"5alpha-androstan-3beta,17beta-diol monosulfate (2)","5alpha-androstan-3beta,17beta-diol monosulfate (2)",,,,,,, +100002026,209,37207,144213,Lipid,Androgenic Steroids,3368,NAMED,VPDALJSLCNNODJ-BVKUPEMCSA-N,O[C@@H]1CCC2C3CCC4=C[C@H](OS(=O)(O)=O)CC[C@]4(C)C3CC[C@@]21C,"androstenediol (3alpha, 17alpha) monosulfate (2)","androstenediol (3alpha, 17alpha) monosulfate (2)",,,,,,,HMDB0000458 +100002027,209,37209,144214,Lipid,Androgenic Steroids,3369,NAMED,VPDALJSLCNNODJ-IUIQAQCZSA-N,O[C@@H]1CCC2C3CCC4=CC(OS(=O)(O)=O)CC[C@]4(C)C3CC[C@@]21C,"androstenediol (3alpha, 17alpha) monosulfate (3)","androstenediol (3alpha, 17alpha) monosulfate (3)",,,,,,,HMDB0000458 +100002028,209,37211,144263,Lipid,Androgenic Steroids,3361,NAMED,VPDALJSLCNNODJ-QJIZPQHZSA-N,O[C@H]1CCC2C3CCC4=C[C@@H](OS(=O)(O)=O)CC[C@]4(C)C3CC[C@@]21C,"androstenediol (3beta,17beta) monosulfate (1)","androstenediol (3beta,17beta) monosulfate (1)",,HMDB0240429,"pubchem:129670631,13847309",,,CAS:521-17-5,HMDB0240429 +100002029,209,37210,144261,Lipid,Androgenic Steroids,3362,NAMED,KMTOEENORMWLCF-QJIZPQHZSA-N,O[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]4(C)C3CC[C@@H]4OS(=O)(O)=O)=C1,"androstenediol (3beta,17beta) monosulfate (2)","androstenediol (3beta,17beta) monosulfate (2)",,"HMDB0240429,HMDB0186954",,,,,HMDB0240429 +100002035,209,37480,212653,Lipid,Progestin Steroids,3271,NAMED,MENQCIVHHONJLU-PSLKZVIBSA-N,C[C@@]12C(CCC2C(C)=O)C3CC[C@@]4([H])C[C@@H](OS(=O)(O)=O)CC[C@]4(C)C3CC1,"5alpha-pregnan-3beta-ol,20-one sulfate","5alpha-pregnan-3beta-ol,20-one sulfate",,,,,,CAS:7730-00-9,CAS:7730-00-9 +100002049,209,37445,151041,Xenobiotics,Drug - Cardiovascular,5656,NAMED,VXIXUWQIVKSKSA-UHFFFAOYSA-N,OC(C1=CC=CC=C1O2)=CC2=O,4-hydroxycoumarin,4-hydroxycoumarin,,,pubchem:54682930,chemspider:10254753,kegg:C20414,CAS:1076-38-6,pubchem:54682930 +100002067,209,32619,149838,Lipid,Pregnenolone Steroids,3260,NAMED,MENQCIVHHONJLU-UHFFFAOYSA-N,CC(C1CCC2C3CCC4CC(OS(O)(=O)=O)CCC4(C3CCC12C)C)=O,pregnenediol sulfate (C21H34O5S)*,pregnenediol sulfate (C21H34O5S)*,,HMDB0000774,pubchem:105074,chemspider:13465233,kegg:C18044,CAS:1247-64-9,HMDB0000774 +100002070,400,37253,156347,Lipid,"Fatty Acid, Dicarboxylate",1664,NAMED,HWXBTNAVRSUOJR-UHFFFAOYSA-N,O=C(O)CCC(O)C(O)=O,2-hydroxyglutarate,2-hydroxyglutarate,,HMDB0059655,pubchem:43,chemspider:42,kegg:C02630,CAS:40951-21-1,HMDB0059655 +100002094,209,44876,127733,Cofactors and Vitamins,Tocopherol Metabolism,4369,NAMED,VMJQLPNCUPGMNQ-UHFFFAOYSA-N,OC1=C(C)C(C)=C(OC(C)(CCC(O)=O)CC2)C2=C1,gamma-CEHC,gamma-CEHC,,HMDB0001931,pubchem:133098,chemspider:117455,,CAS:178167-75-4,HMDB0001931 +100002102,209,37432,127667,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4242,NAMED,LJLLAWRMBZNPMO-UHFFFAOYSA-N,CC(NCCC(O)=O)=O,N-acetyl-beta-alanine,N-acetyl-beta-alanine,,HMDB0061880,pubchem:76406,chemspider:68881,kegg:C01073,CAS:3025-95-4,HMDB0061880 +100002103,400,62100,218945,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",447,NAMED,OLVVOVIFTBSBBH-UHFFFAOYSA-N,OC1C(O)C(O)C(CSC)O1,5-methylthioribose**,5-methylthioribose**,,HMDB0001087,pubchem:6419710,chemspider:480,,CAS:23656-67-9,HMDB0001087 +100002106,402,37529,164200,Lipid,Sphingomyelins,3120,NAMED,NBEADXWAAWCCDG-QDDWGVBQSA-N,O=C(CCCCCCC/C=C\CCCCCCCC)N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H],"sphingomyelin (d18:1/18:1, d18:2/18:0)","sphingomyelin (d18:1/18:1, d18:2/18:0)",,HMDB0012101,pubchem:6443882,chemspider:4947837,,CAS:108392-10-5,HMDB0012101 +100002107,402,37506,164195,Lipid,Sphingomyelins,3104,NAMED,RWKUXQNLWDTSLO-GWQJGLRPSA-N,CCCCCCCCCCCCCCCC(N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H])=O,palmitoyl sphingomyelin (d18:1/16:0),palmitoyl sphingomyelin (d18:1/16:0),,HMDB0010169,pubchem:9939941,chemspider:8115562,,CAS:6254-89-3,HMDB0010169 +100002113,400,37443,156369,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",468,NAMED,ADVPTQAUNPRNPO-UHFFFAOYSA-N,O=C(C(CS(O)=O)N)O,cysteine sulfinic acid,cysteine sulfinic acid,,HMDB0000996,pubchem:109,chemspider:107,kegg:C00606,CAS:207121-48-0,HMDB0000996 +100002122,209,39600,141918,Xenobiotics,Benzoate Metabolism,4469,NAMED,XDOFWFNMYJRHEW-UHFFFAOYSA-N,O=C(C1=CC=CC(O)=C1)NCC(O)=O,3-hydroxyhippurate,3-hydroxyhippurate,,HMDB0006116,pubchem:450268,chemspider:396603,,CAS:1637-75-8,HMDB0006116 +100002126,209,38168,143871,Lipid,Androgenic Steroids,3340,NAMED,ALBNSVAJDFJRKQ-UAFBDMIJSA-N,O=C1[C@H](O)CC2C3CC=C4C[C@@H](OS(=O)(O)=O)CC[C@]4(C)C3CC[C@@]21C,16a-hydroxy DHEA 3-sulfate,16a-hydroxy DHEA 3-sulfate,,HMDB0062544,pubchem:20848950,,,,HMDB0062544 +100002129,209,38170,127723,Lipid,Pregnenolone Steroids,3244,NAMED,DIJBBUIOWGGQOP-QGVNFLHTSA-N,C[C@]12CC[C@H](OS(=O)(O)=O)CC1=CC[C@@]3([H])[C@]4([H])CC[C@H]([C@](C)=O)[C@](C)4CC[C@]23[H],pregnenolone sulfate,pregnenolone sulfate,,HMDB0000774,pubchem:105074,chemspider:94802,kegg:C18044,CAS:1247-64-9,HMDB0000774 +100002152,209,32827,149822,Lipid,Androgenic Steroids,3394,NAMED,UNURIUSTYBXRLV-UHFFFAOYSA-N,CC12CCC(O)CC1=CCC3C2CCC4(C)C3CC(OS(=O)(O)=O)C4=O,andro steroid monosulfate C19H28O6S (1)*,andro steroid monosulfate C19H28O6S (1)*,,HMDB0002759,pubchem:159663,,,,HMDB0002759 +100002153,400,38100,156425,Xenobiotics,Food Component/Plant,4800,NAMED,MUNWAHDYFVYIKH-RITPCOANSA-N,O[C@H]1C[N+](C)(C)[C@H]([C@@]([O-])=O)C1,betonicine,betonicine,,HMDB0029412,pubchem:164642,chemspider:144333,kegg:C08269,CAS:515-25-3,HMDB0029412 +100002154,400,37459,156384,Xenobiotics,Food Component/Plant,4894,NAMED,SSISHJJTAXXQAX-UHFFFAOYSA-N,S=C1NC(CC(C([O-])=O)[N+](C)(C)C)=CN1,ergothioneine,ergothioneine,,HMDB0003045,pubchem:5351619,chemspider:2297320,kegg:C05570,CAS:58511-63-0,HMDB0003045 +100002183,400,38127,156445,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",438,NAMED,YDBYJHTYSHBBAU-UHFFFAOYSA-N,NC(CC[S+](C)C)C([O-])=O,S-methylmethionine,S-methylmethionine,,HMDB0038670,pubchem:458,chemspider:8351775,kegg:C05319,CAS:3493-12-7,HMDB0038670 +100002185,209,38116,127709,Amino Acid,Tryptophan Metabolism,316,NAMED,KMAKOBLIOCQGJP-UHFFFAOYSA-N,O=C(C1=CNC2=C1C=CC=C2)O,indole-3-carboxylate,indole-3-carboxylate,,HMDB0003320,pubchem:69867,,kegg:C19837,CAS:771-50-6,HMDB0003320 +100002196,209,37752,145686,Lipid,"Fatty Acid, Monohydroxy",2015,NAMED,HNICUWMFWZBIFP-IRQZEAMPSA-N,OC(CCCCCCC/C=C\C=C\[C@H](CCCCC)O)=O,13-HODE + 9-HODE,13-HODE + 9-HODE,,"HMDB0004670,HMDB0004667","pubchem:5312830,5282945,1424,5282947,5282944",,"kegg:C14767,C14762",,HMDB0004670 +100002199,209,62919,220775,Lipid,"Fatty Acid, Dicarboxylate",1691,NAMED,LGDMAFABHAIORE-DUXPYHPUSA-N,O=C(O)CCCCCC/C=C/CCCC(O)=O,tridecenedioate (C13:1-DC)*,tridecenedioate (C13:1-DC)*,,,,,,, +100002204,400,43256,156988,Amino Acid,Histidine Metabolism,75,NAMED,FKTXRTPBUWLETL-UHFFFAOYSA-N,O=C(O)C(NC(C)=O)CC1=CN=CN1C,N-acetyl-3-methylhistidine*,N-acetyl-3-methylhistidine*,,HMDB0240341,pubchem:193270,chemspider:19993498,,CAS:37841-04-6,HMDB0240341 +100002224,400,38122,156442,Xenobiotics,Tobacco Metabolite,4621,NAMED,MYKUKUCHPMASKF-UHFFFAOYSA-N,C1(C2CCCN2)=CC=CN=C1,nornicotine,nornicotine,,HMDB0001126,pubchem:412,chemspider:21108497,,CAS:5746-86-1,HMDB0001126 +100002227,402,38125,164218,Lipid,Sterol,3220,NAMED,NYOXRYYXRWJDKP-UHFFFAOYSA-N,CC12C(CCC3C2CCC4(C)C3CCC4C(CCCC(C)C)C)=CC(CC1)=O,4-cholesten-3-one,4-cholesten-3-one,,HMDB0000921,pubchem:91477,chemspider:427,kegg:C00599,CAS:601-57-0,HMDB0000921 +100002249,400,43530,157031,Amino Acid,Lysine Metabolism,135,NAMED,RMOIHHAKNOFHOE-UHFFFAOYSA-N,O=C(C)NCCCCCN,N-acetyl-cadaverine,N-acetyl-cadaverine,,HMDB0002284,pubchem:10374713,,,CAS:32343-73-0,HMDB0002284 +100002253,209,38637,141886,Xenobiotics,Food Component/Plant,4854,NAMED,YAADMLWHGMUGQL-VOTSOKGWSA-N,O=C(NCC(O)=O)/C=C/C1=CC=CC=C1,cinnamoylglycine,cinnamoylglycine,,HMDB0011621,pubchem:709625,chemspider:618829,,CAS:16534-24-0,HMDB0011621 +100002254,402,38625,159084,Lipid,Endocannabinoid,2164,NAMED,OTGQIQQTPXJQRG-UHFFFAOYSA-N,OCCNC(CCCCCCCCCCCCCCCCC)=O,stearoyl ethanolamide,stearoyl ethanolamide,,HMDB0013078,pubchem:27902,chemspider:25958,,CAS:111-57-9,HMDB0013078 +100002259,402,38178,159020,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1881,NAMED,OQWOHRPOYAVIOK-KTKRTIGZSA-N,O=C([O-])CC(OC(CC/C=C\CCCCC)=O)C[N+](C)(C)C,cis-4-decenoylcarnitine (C10:1),cis-4-decenoylcarnitine (C10:1),,HMDB0013205,pubchem:57357170,chemspider:28639171,,CAS:98930-66-6,HMDB0013205 +100002284,305,62950,220825,Lipid,"Fatty Acid, Dihydroxy",2034,NAMED,LOUGYXZSURQALL-GBXIJSLDSA-N,C[C@@H](O)[C@H](O)C(O)=O,"2S,3R-dihydroxybutyrate","2S,3R-dihydroxybutyrate",,HMDB0002453,pubchem:10964471,chemspider:9139682,,CAS:5057-93-2,HMDB0002453 +100002321,400,37020,156282,Xenobiotics,Drug - Neurological,5824,NAMED,ZRWWEEVEIOGMMT-UHFFFAOYSA-N,O=C(N1C2=C(C3C(O3)C4=CC=CC=C14)C=CC=C2)N,"carbamazepine 10,11-epoxide","carbamazepine 10,11-epoxide",,HMDB0060658,pubchem:2555,chemspider:2458,kegg:C07496,CAS:36507-30-9,HMDB0060658 +100002322,209,37056,148433,Xenobiotics,Drug - Neurological,5825,NAMED,VKZWFMGCAPKSML-UHFFFAOYSA-N,O=C(N1C2=C(C=CC3=CC=CC=C13)C=CC=C2)NC4OC(C(O)=O)C(O)C(O)C4O,carbamazepine glucuronide*,carbamazepine glucuronide*,,,pubchem:83870,,,,pubchem:83870 +100002332,209,38120,153514,Xenobiotics,Drug - Antibiotic,5532,NAMED,YMDXZJFXQJVXBF-UHFFFAOYSA-N,CC1C(O1)P(O)(O)=O,fosfomycin,fosfomycin,,HMDB0014966,pubchem:446987,chemspider:3299,"kegg:D04253,C06454",CAS:26016-99-9,HMDB0014966 +100002344,209,38293,141840,Lipid,"Fatty Acid, Branched",1638,NAMED,ZOCYQVNGROEVLU-UHFFFAOYSA-N,CC(C)CCCCCCCCCCCC(O)=O,(12 or 13)-methylmyristate (a15:0 or i15:0),(12 or 13)-methylmyristate (a15:0 or i15:0),,HMDB0061707,pubchem:151014,chemspider:133106,,CAS:2485-71-4,HMDB0061707 +100002356,209,38296,141846,Lipid,"Fatty Acid, Branched",1649,NAMED,YETXGSGCWODRAA-UHFFFAOYSA-N,OC(CCCCCCCCCCCCCCCC(C)C)=O,(16 or 17)-methylstearate (a19:0 or i19:0),(16 or 17)-methylstearate (a19:0 or i19:0),,HMDB0037397,pubchem:3083779,chemspider:2340933,,CAS:2724-59-6,HMDB0037397 +100002367,305,63109,221751,Lipid,"Fatty Acid, Dihydroxy",2035,NAMED,LOUGYXZSURQALL-PWNYCUMCSA-N,OC([C@H](O)[C@H](O)C)=O,"2R,3R-dihydroxybutyrate","2R,3R-dihydroxybutyrate",,HMDB0000498,pubchem:13120901,chemspider:17215960,,CAS:759-06-8,HMDB0000498 +100002376,400,38314,156499,Xenobiotics,Chemical,6151,NAMED,SNPLKNRPJHDVJA-UHFFFAOYSA-N,OCC(C)(C)C(O)C(NCCCO)=O,dexpanthenol,dexpanthenol,,HMDB0004231,pubchem:4678,chemspider:4516,kegg:D03726,CAS:16485-10-2,HMDB0004231 +100002394,209,38140,153530,Xenobiotics,Drug - Other,5990,NAMED,SJJCQDRGABAVBB-UHFFFAOYSA-N,OC1=C(C(O)=O)C=CC2=C1C=CC=C2,1-hydroxy-2-naphthalenecarboxylate,1-hydroxy-2-naphthalenecarboxylate,,,pubchem:54675865,chemspider:6583,kegg:C03203,CAS:86-48-6,pubchem:54675865 +100002397,305,62101,218946,Amino Acid,Glutamate Metabolism,46,NAMED,COJBGNAUUSNXHX-UHFFFAOYSA-N,NC(CCC(C(O)=O)=O)=O,alpha-ketoglutaramate*,alpha-ketoglutaramate*,,HMDB0001552,pubchem:48,,kegg:C00940,CAS:18465-19-5,HMDB0001552 +100002405,400,38306,156492,Xenobiotics,Drug - Metabolic,5755,NAMED,XZWYZXLIPXDOLR-UHFFFAOYSA-N,N=C(N(C)C)NC(N)=N,metformin,metformin,,HMDB0001921,pubchem:4091,chemspider:3949,kegg:C07151,CAS:1115-70-4,HMDB0001921 +100002406,209,38366,141868,Xenobiotics,"Drug - Analgesics, Anesthetics",5400,NAMED,ABOLXXZAJIAUGR-JPMMFUSZSA-N,CC(C)CC1=CC=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H]([C@](O)=O)O2)=O)C)C=C1,ibuprofen acyl glucuronide,ibuprofen acyl glucuronide,,HMDB0010343,pubchem:163959,chemspider:143793,,CAS:115075-59-7,HMDB0010343 +100002410,400,43496,157018,Xenobiotics,Drug - Antibiotic,5521,NAMED,BSRUJCFCZKMFMB-YGHPHNMRSA-N,COC1=CC=C(N=CC=C2[C@H]([C@]3(N(C[C@@]4(C=C)O)CC[C@@]4([H])C3)[H])O)C2=C1,3-hydroxyquinine,3-hydroxyquinine,,HMDB0001091,pubchem:157225,chemspider:138373,kegg:C07344,CAS:78549-61-8,HMDB0001091 +100002417,305,38276,152194,Xenobiotics,Food Component/Plant,4773,NAMED,JTEYKUFKXGDTEU-UHFFFAOYSA-N,OC(C(O)C(C)(O)C)=O,"2,3-dihydroxyisovalerate","2,3-dihydroxyisovalerate",,HMDB0012141,pubchem:677,chemspider:657,kegg:C04039,CAS:1756-18-9,HMDB0012141 +100002454,209,38321,141858,Xenobiotics,Drug - Metabolic,5802,NAMED,KFQUAMTWOJHPEJ-DAGMQNCNSA-N,O[C@@H]1[C@@H](CO)O[C@@H](N2C(N=CN=C3O)=C3C=N2)[C@@H]1O,allopurinol riboside,allopurinol riboside,,HMDB0000481,pubchem:135407110,,,CAS:16220-07-8,HMDB0000481 +100002458,305,57747,213342,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",367,NAMED,WKRBKYFIJPGYQC-DUXPYHPUSA-N,OC(C/C(C)=C/C(O)=O)=O,3-methylglutaconate,3-methylglutaconate,,HMDB0000522,pubchem:1551553,chemspider:1267861,,CAS:5746-90-7,HMDB0000522 +100002462,400,43582,208402,Amino Acid,Lysine Metabolism,120,NAMED,OWGKYELXGFKIHH-MYLOADSESA-N,O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OC(CCC(N)C(O)=O)CN,5-(galactosylhydroxy)-L-lysine,5-(galactosylhydroxy)-L-lysine,,,pubchem:66995551,,,CAS:32448-36-5,pubchem:66995551 +100002466,400,62103,218949,Amino Acid,Glutathione Metabolism,577,NAMED,ZHRLECIZINSPKL-AKGZTFGVSA-N,OC(CNC(C(N)CSSC[C@@H](C(O)=O)N)=O)=O,cysteinylglycine disulfide*,cysteinylglycine disulfide*,,HMDB0000709,pubchem:22833544,chemspider:17215992,,CAS:70555-24-7,HMDB0000709 +100002488,209,57577,212130,Lipid,Secondary Bile Acid Metabolism,3510,NAMED,RUDATBOHQWOJDD-DNMBCGTGSA-N,O=C(O)CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C,isoursodeoxycholate,isoursodeoxycholate,,HMDB0000686,pubchem:127601,chemspider:113205,kegg:C17662,CAS:78919-26-3,HMDB0000686 +100002489,305,41726,147004,Xenobiotics,Drug - Metabolic,5803,NAMED,HXNFUBHNUDHIGC-UHFFFAOYSA-N,O=C(N1)NC2=C(C=NN2)C1=O,oxypurinol,oxypurinol,,HMDB0000786,pubchem:135398752,chemspider:4483,kegg:D02365,CAS:2465-59-0,HMDB0000786 +100002500,400,43493,157017,Amino Acid,Histidine Metabolism,81,NAMED,NRXIKWMTVXPVEF-BYPYZUCNSA-N,OC([C@@H](NC=N)CCC(O)=O)=O,formiminoglutamate,formiminoglutamate,,HMDB0000854,pubchem:439233,chemspider:388370,kegg:C00439,CAS:816-90-0,HMDB0000854 +100002514,305,40473,152212,Amino Acid,Histidine Metabolism,77,NAMED,VWFWNXQAMGDPGG-UHFFFAOYSA-N,O=C1NC(C(CCC(O)=O)N1)=O,hydantoin-5-propionate,hydantoin-5-propionate,,HMDB0001212,pubchem:782,chemspider:761,kegg:C05565,CAS:5624-26-0,HMDB0001212 +100002528,209,46960,148213,Xenobiotics,Chemical,6087,NAMED,QAOWNCQODCNURD-UHFFFAOYSA-N,OS(O)(=O)=O,sulfate*,sulfate*,,HMDB01448,pubchem:5152822,chemspider:1086,kegg:C00059,CAS:14808-79-8,HMDB01448 +100002537,305,40062,207371,Lipid,"Fatty Acid, Dicarboxylate",1665,NAMED,WXSKVKPSMAHCSG-UHFFFAOYSA-N,OC(C(O)=O)CC(C(O)=O)=O,4-hydroxy-2-oxoglutaric acid,4-hydroxy-2-oxoglutaric acid,,HMDB0002070,pubchem:599,chemspider:579,kegg:C01127,CAS:1187-99-1,HMDB0002070 +100002544,400,40499,156749,Amino Acid,Glutamate Metabolism,51,NAMED,HBDWQSHEVMSFGY-SCQFTWEKSA-N,OC(C(O)=O)C[C@@H](C(O)=O)N,4-hydroxyglutamate,4-hydroxyglutamate,,HMDB0001344,pubchem:439902,chemspider:388936,kegg:C03079,CAS:2485-33-8,HMDB0001344 +100002568,402,40173,159259,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,4415,NAMED,TYOWQSLRVAUSMI-WKULSOCRSA-N,OC(CCC1=C(C(CC(C(C2C)CC)NC2=O)=N/C1=C/C(NC(CC(C(C3CC)C)NC3=O)=C4C)=C4CCC(O)=O)C)=O,L-urobilin,L-urobilin,,HMDB0004159,pubchem:5280818,chemspider:4444369,kegg:C05793,CAS:34217-90-8,HMDB0004159 +100002569,402,40084,159254,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,4414,NAMED,DOKCNDVEPDZOJQ-MBTHVWNTSA-N,OC(CCC1=C(C(CC(C(C)=C2C=C)NC2=O)=N\C1=C/C(NC(CC(C(CC)=C3C)NC3=O)=C4C)=C4CCC(O)=O)C)=O,D-urobilin,D-urobilin,,HMDB04161,pubchem:5280820,,kegg:C05795,CAS:3947-38-4,HMDB04161 +100002613,209,63061,221678,Cofactors and Vitamins,Pantothenate and CoA Metabolism,4336,NAMED,OTOIIPJYVQJATP-BYPYZUCNSA-N,OC([C@H](O)C(C)(C)CO)=O,pantoate,pantoate,,HMDB0240389,pubchem:5289105,chemspider:388387,kegg:C00522,CAS:470-29-1,HMDB0240389 +100002627,209,38655,153618,Xenobiotics,Drug - Antibiotic,5470,NAMED,NGHVIOIJCVXTGV-ALEPSDHESA-N,CC1(C)[C@H]([C@](O)=O)N2C([C@@H](N)[C@@]2([H])S1)=O,6-aminopenicillanate,6-aminopenicillanate,,HMDB0060618,pubchem:11082,chemspider:10611,kegg:C02954,CAS:551-16-6,HMDB0060618 +100002679,400,38754,156574,Amino Acid,Glutamate Metabolism,53,NAMED,UHBYWPGGCSDKFX-UHFFFAOYSA-N,OC(C(C(O)=O)CC(C(O)=O)N)=O,gamma-carboxyglutamate,gamma-carboxyglutamate,,HMDB0041900,pubchem:40772,chemspider:37241,,CAS:56271-99-9,HMDB0041900 +100002715,400,57782,213835,Xenobiotics,Tobacco Metabolite,4620,NAMED,FXFANIORDKRCCA-UHFFFAOYSA-N,O=C1CCC(N1)C2=CN=CC=C2,norcotinine,norcotinine,,HMDB0001297,pubchem:413,chemspider:400,,CAS:17114-40-8,HMDB0001297 +100002717,400,38661,156555,Xenobiotics,Tobacco Metabolite,4612,NAMED,XOKCJXZZNAUIQN-IENPIDJESA-N,O=C1N(C)[C@H]([C@]2=CN=CC=C2)CC1O,hydroxycotinine,hydroxycotinine,,HMDB0001390,pubchem:107963,chemspider:8395266,,CAS:34834-67-8,HMDB0001390 +100002719,400,38662,156556,Xenobiotics,Tobacco Metabolite,4613,NAMED,CIPULDKLIIVIER-VIFPVBQESA-N,O=C1N(C)[C@H]([C@]2=C[N+]([O-])=CC=C2)CC1,cotinine N-oxide,cotinine N-oxide,,HMDB0001411,pubchem:9815514,chemspider:7991264,,CAS:36508-80-2,HMDB0001411 +100002725,209,38600,141876,Xenobiotics,Drug - Gastrointestinal,5746,NAMED,SUBDBMMJDZJVOS-UHFFFAOYSA-N,O=S(C1=NC2=C(C=C(C=C2)OC)N1)CC3=NC=C(C(OC)=C3C)C,omeprazole,omeprazole,,HMDB0001913,pubchem:4594,chemspider:4433,kegg:C07324,CAS:73590-58-6,HMDB0001913 +100002726,400,38658,156554,Xenobiotics,Drug - Cardiovascular,5648,NAMED,METKIMKYRPQLGS-UHFFFAOYSA-N,OC(COC1=CC=C(CC(N)=O)C=C1)CNC(C)C,atenolol,atenolol,,HMDB0001924,pubchem:2249,chemspider:2162,kegg:D00235,CAS:29122-68-7,HMDB0001924 +100002732,402,38669,159108,Xenobiotics,Drug - Respiratory,5937,NAMED,ZZVUWRFHKOJYTH-UHFFFAOYSA-N,CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2,diphenhydramine,diphenhydramine,,HMDB0001927,pubchem:3100,chemspider:2989,kegg:C06960,CAS:147-24-0,HMDB0001927 +100002734,209,39625,141926,Xenobiotics,Drug - Cardiovascular,5685,NAMED,JZUFKLXOESDKRF-UHFFFAOYSA-N,ClC1=C(C=C2S(=O)(NCNC2=C1)=O)S(=O)(N)=O,hydrochlorothiazide,hydrochlorothiazide,,HMDB0001928,pubchem:3639,chemspider:3513,kegg:C07041,CAS:58-93-5,HMDB0001928 +100002735,400,38595,156522,Xenobiotics,Drug - Gastrointestinal,5741,NAMED,VMXUWOKSQNHOCA-UKTHLTGXSA-N,[O-][N+](/C=C(NC)/NCCSCC1=CC=C(CN(C)C)O1)=O,ranitidine,ranitidine,,HMDB0001930,pubchem:3001055,chemspider:2272523,kegg:D00422,CAS:66357-59-3,HMDB0001930 +100002738,400,39586,156591,Xenobiotics,Drug - Respiratory,5952,NAMED,KWGRBVOPPLSCSI-WCBMZHEXSA-N,O[C@@H](C1=CC=CC=C1)[C@H](C)NC,pseudoephedrine,pseudoephedrine,,HMDB0001943,pubchem:7028,chemspider:6761,kegg:C02765,CAS:90-82-4,HMDB0001943 +100002749,209,39592,141914,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",457,NAMED,IDIDJDIHTAOVLG-VKHMYHEASA-N,OC([C@H](CSC)N)=O,S-methylcysteine,S-methylcysteine,,HMDB0002108,"pubchem:24417,7058174,88180",chemspider:22826,,CAS:1187-84-4,HMDB0002108 +100002761,209,61846,218457,Lipid,Androgenic Steroids,3341,NAMED,VFUIRAVTUVCQTF-BSOWLZGZSA-N,O[C@H]1[C@H](O)[C@@H]([C@](O)=O)O[C@@H](O[C@@H]2CC[C@@]3(C)[C@](CC[C@]4([H])[C@]3([H])CC[C@@]5(C)[C@@]4([H])CCC5=O)([H])C2)[C@@H]1O,androsterone glucuronide,androsterone glucuronide,,HMDB0002829,pubchem:114833,chemspider:102793,kegg:C11135,CAS:1852-43-3,HMDB0002829 +100002769,400,57461,211115,Amino Acid,Urea cycle; Arginine and Proline Metabolism,522,NAMED,BMFMQGXDDJALKQ-BYPYZUCNSA-N,N=C(N)NCCC[C@H](O)C(O)=O,argininate*,argininate*,,HMDB0003148,pubchem:160437,chemspider:140984,,CAS:157-07-3,HMDB0003148 +100002773,402,39788,159190,Xenobiotics,Food Component/Plant,5056,NAMED,JVKYZPBMZPJNAJ-OQFNDJACSA-N,O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])C[C@@]5([H])[C@]4([H])[C@H](C)[C@]6([H])N5C[C@@H](C)CC6,solanidine,solanidine,,HMDB0003236,pubchem:65727,chemspider:59150,kegg:C06543,CAS:80-78-4,HMDB0003236 +100002784,400,55072,208196,Amino Acid,Urea cycle; Arginine and Proline Metabolism,491,NAMED,ARBHXJXXVVHMET-UHFFFAOYSA-N,OC(C(CCC/N=C(N)/N)=O)=O,2-oxoarginine*,2-oxoarginine*,,HMDB0004225,pubchem:558,chemspider:542,kegg:C03771,CAS:3715-10-4,HMDB0004225 +100002796,209,62873,220667,Lipid,Medium Chain Fatty Acid,1496,NAMED,XKZKQTCECFWKBN-SREVYHEPSA-N,OC(CC\C=C/CCCCC)=O,cis-4-decenoate (10:1n6)*,cis-4-decenoate (10:1n6)*,,HMDB0004980,pubchem:5282726,chemspider:4471776,,CAS:505-90-8,HMDB0004980 +100002800,402,38643,159093,Xenobiotics,Drug - Respiratory,5940,NAMED,JCCNYMKQOSZNPW-UHFFFAOYSA-N,ClC(C=C1)=CC2=C1\C(C3=NC=CC=C3CC2)=C4CCN(C(OCC)=O)CC/4,loratadine,loratadine,,HMDB0005000,pubchem:3957,chemspider:3820,kegg:D00364,CAS:79794-75-5,HMDB0005000 +100002802,402,38619,159079,Xenobiotics,Drug - Metabolic,5778,NAMED,XUKUURHRXDUEBC-KAYWLYCHSA-N,FC(C=C1)=CC=C1C2=C(C3=CC=CC=C3)C(C(NC4=CC=CC=C4)=O)=C(C(C)C)N2CC[C@H](C[C@H](CC(O)=O)O)O,atorvastatin (lipitor),atorvastatin (lipitor),,HMDB0005006,pubchem:60822,chemspider:54810,"kegg:D07474,D02258,D00887",CAS:134523-03-8,HMDB0005006 +100002804,402,39757,159176,Xenobiotics,Drug - Psychoactive,5863,NAMED,VGKDLMBJGBXTGI-SJCJKPOMSA-N,ClC(C=[C@@](C=C1)[C@@H](C2=CC=CC=C32)CC[C@@H]3NC)=C1Cl,sertraline,sertraline,,HMDB0005010,pubchem:68617,chemspider:61881,kegg:C07246,CAS:79559-97-0,HMDB0005010 +100002805,209,38599,141874,Xenobiotics,"Drug - Analgesics, Anesthetics",5411,NAMED,RZEKVGVHFLEQIL-UHFFFAOYSA-N,FC(F)(C1=NN(C(C=C2)=CC=C2S(=O)(N)=O)C(C3=CC=C(C)C=C3)=C1)F,celecoxib,celecoxib,,HMDB0005014,pubchem:2662,chemspider:2562,"kegg:D00567,C07589",CAS:169590-42-5,HMDB0005014 +100002806,209,38686,141902,Xenobiotics,Drug - Neurological,5830,NAMED,UGJMXCAKCUNAIE-UHFFFAOYSA-N,NCC1(CCCCC1)CC(O)=O,gabapentin,gabapentin,,HMDB0005015,pubchem:3446,chemspider:3328,kegg:D00332,CAS:60142-96-3,HMDB0005015 +100002807,402,38623,159083,Xenobiotics,Drug - Psychoactive,5864,NAMED,PNVNVHUZROJLTJ-UHFFFAOYSA-N,COC1=CC=C(C(C2(CCCCC2)O)CN(C)C)C=C1,venlafaxine,venlafaxine,,HMDB0005016,pubchem:5656,chemspider:5454,kegg:C07187,CAS:93413-69-5,HMDB0005016 +100002808,209,38609,153594,Xenobiotics,Drug - Gastrointestinal,5748,NAMED,IQPSEEYGBUAQFF-UHFFFAOYSA-N,COC1=C(C(CS(C2=NC3=CC=C(C=C3N2)OC(F)F)=O)=NC=C1)OC,pantoprazole,pantoprazole,,HMDB0005017,pubchem:4679,chemspider:4517,kegg:C11806,CAS:102625-70-7,HMDB0005017 +100002809,402,39787,159189,Xenobiotics,Drug - Psychoactive,5891,NAMED,URKOMYMAXPYINW-UHFFFAOYSA-N,OCCOCCN1CCN(C2=NC3=CC=CC=C3SC4=CC=CC=C24)CC1,quetiapine,quetiapine,,HMDB0005021,pubchem:5002,chemspider:4827,"kegg:D08456, +DG00899,C07397",CAS:111974-69-7,HMDB0005021 +100002825,402,39760,159177,Cofactors and Vitamins,Vitamin A Metabolism,4429,NAMED,GGCUJPCCTQNTJF-FRCNGJHJSA-N,O=C1CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(O)=O)=C1C,4-oxo-retinoic acid,4-oxo-retinoic acid,,HMDB0006285,pubchem:6437063,chemspider:4941652,,CAS:38030-57-8,HMDB0006285 +100002849,209,39603,141920,Xenobiotics,Chemical,6094,NAMED,IWJBVMJWSPZNJH-XWBUKDKVSA-N,O[C@H]([C@H]1O)[C@@H]([C@@H]([C@](O)=O)OC1OCC)O,ethyl glucuronide,ethyl glucuronide,,HMDB0010325,pubchem:18392195,chemspider:134174,,CAS:17685-04-0,HMDB0010325 +100002873,402,49617,161405,Lipid,Lysophospholipid,2650,NAMED,SKJMUADLQLZAGH-WJOKGBTCSA-N,CCCCCCCCCCCCCCCCCCCCCCCC(OC[C@H](COP([O-])(OCC[N+](C)(C)C)=O)O)=O,1-lignoceroyl-GPC (24:0),1-lignoceroyl-GPC (24:0),,HMDB0010405,pubchem:24779481,chemspider:24766539,,CAS:325171-59-3,HMDB0010405 +100002875,402,52474,165152,Lipid,Lysoplasmalogen,2834,NAMED,HTZINLFNXLXRBC-CQLBIITFSA-N,CCCCCCCCCCCCCC/C=C\OC[C@H](COP([O-])(OCC[N+](C)(C)C)=O)O,1-(1-enyl-palmitoyl)-GPC (P-16:0)*,1-(1-enyl-palmitoyl)-GPC (P-16:0)*,,HMDB0010407,pubchem:10917802,chemspider:9093054,,,HMDB0010407 +100002910,400,62946,220814,Amino Acid,Histidine Metabolism,92,NAMED,UJCGYTCAMOHYCG-UHFFFAOYSA-N,O=C(O)CC1=CN=CN1C,1-methyl-5-imidazoleacetate,1-methyl-5-imidazoleacetate,,HMDB04988,pubchem:6451814,chemspider:4954265,,CAS:4200-48-0,HMDB04988 +100002911,209,39379,143714,Lipid,Secondary Bile Acid Metabolism,3515,NAMED,GHCZAUBVMUEKKP-XROMFQGDSA-N,[H][C@]1([C@H](C)CCC(NCC(O)=O)=O)CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C,glycoursodeoxycholate,glycoursodeoxycholate,,HMDB0000708,pubchem:12310288,chemspider:19973534,,CAS:64480-66-6,HMDB0000708 +100002912,209,39378,143716,Lipid,Secondary Bile Acid Metabolism,3519,NAMED,BHTRKEVKTKCXOH-BWIGJTJCSA-N,O=C(NCCS(=O)(O)=O)CC[C@@H](C)C1CC[C@@]2([H])[C@]3([H])[C@@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C,tauroursodeoxycholate,tauroursodeoxycholate,,HMDB0000874,pubchem:9848818,chemspider:24539842,,CAS:14605-22-2,HMDB0000874 +100002914,209,39587,141912,Xenobiotics,Benzoate Metabolism,4574,NAMED,NMHMNPHRMNGLLB-UHFFFAOYSA-N,OC1=CC=C(CCC(O)=O)C=C1,3-(4-hydroxyphenyl)propionate,3-(4-hydroxyphenyl)propionate,,HMDB0002199,pubchem:10394,chemspider:9965,kegg:C01744,CAS:501-97-3,HMDB0002199 +100002927,305,43378,211418,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",458,NAMED,ZZLHPCSGGOGHFW-UHFFFAOYSA-N,NC(CS(C)=O)C(O)=O,S-methylcysteine sulfoxide,S-methylcysteine sulfoxide,,HMDB0029432,pubchem:82142,chemspider:74136,,CAS:6853-87-8,HMDB0029432 +100002928,400,39678,156626,Xenobiotics,"Drug - Analgesics, Anesthetics",5430,NAMED,GVGYEFKIHJTNQZ-CLRIEMFWSA-N,O=C(O[C@H]1CC2CCC(N2C)[C@H]1[C@@](O)=O)C3=CC=CC=C3,benzoylecgonine,benzoylecgonine,,HMDB0041836,pubchem:448223,chemspider:391300,kegg:C10847,CAS:519-09-5,HMDB0041836 +100002945,209,38768,143701,Lipid,"Fatty Acid, Branched",1643,NAMED,IIUXHTGBZYEGHI-UHFFFAOYSA-N,CC(CCCCCCCCCCCCCC(O)=O)C,(14 or 15)-methylpalmitate (a17:0 or i17:0),(14 or 15)-methylpalmitate (a17:0 or i17:0),,HMDB0061859,"pubchem:8181,17903417",,kegg:C16995,,HMDB0061859 +100002951,209,39831,141952,Lipid,"Fatty Acid, Dicarboxylate",1703,NAMED,JJOJFIHJIRWASH-UHFFFAOYSA-N,O=C(O)CCCCCCCCCCCCCCCCCCC(O)=O,eicosanedioate (C20-DC),eicosanedioate (C20-DC),,,pubchem:75502,chemspider:68030,,CAS:2424-92-2,pubchem:75502 +100002952,209,39837,141956,Lipid,"Fatty Acid, Dicarboxylate",1705,NAMED,DGXRZJSPDXZJFG-UHFFFAOYSA-N,O=C(O)CCCCCCCCCCCCCCCCCCCCC(O)=O,docosadioate (C22-DC),docosadioate (C22-DC),,,pubchem:7641,chemspider:214170,kegg:C14240,CAS:505-56-6,pubchem:7641 +100002953,209,39609,141922,Lipid,"Fatty Acid, Monohydroxy",2011,NAMED,UGAGPNKCDRTDHP-UHFFFAOYSA-N,OC(CCCCCCCCCCCCCCCO)=O,16-hydroxypalmitate,16-hydroxypalmitate,,HMDB0006294,pubchem:10466,chemspider:10034,kegg:C18218,CAS:506-13-8,HMDB0006294 +100002968,400,39767,156636,Xenobiotics,Drug - Antibiotic,5522,NAMED,LOUPRKONTZGTKE-WGFDLZGGSA-N,COC1=CC2=C(N=CC=C2[C@@H](O)C3N(CC4C=C)CCC4C3)C=C1,quinine,quinine,,HMDB0014611,pubchem:3034034,chemspider:2010267,kegg:C06526,CAS:130-95-0,HMDB0014611 +100002989,402,46798,165353,Lipid,Diacylglycerol,2927,NAMED,BLZVZPYMHLXLHG-RQOIEFAZSA-N,CCCCCCCC/C=C\CCCCCCCC(OCC(CO)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O,oleoyl-linoleoyl-glycerol (18:1/18:2) [1],oleoyl-linoleoyl-glycerol (18:1/18:2) [1],,HMDB0007219,pubchem:14275396,chemspider:23975985,,CAS:106292-55-1,HMDB0007219 +100002990,402,46799,165354,Lipid,Diacylglycerol,2928,NAMED,GREDRAMJRDQWEJ-LTEAFHAISA-N,CCCCCCCC/C=C\CCCCCCCC(OCC(COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)O)=O,oleoyl-linoleoyl-glycerol (18:1/18:2) [2],oleoyl-linoleoyl-glycerol (18:1/18:2) [2],,HMDB0007219,pubchem:71433693,chemspider:29788004,,CAS:104346-53-4,HMDB0007219 +100003000,402,39270,163991,Lipid,Lysoplasmalogen,2835,NAMED,QYTPGOPLNFESQC-RLHAVTDZSA-N,O=P(OCC[NH3+])([O-])OC[C@H](O)CO/C=C/CCCCCCCCCCCCCC,1-(1-enyl-palmitoyl)-GPE (P-16:0)*,1-(1-enyl-palmitoyl)-GPE (P-16:0)*,,HMDB0011152,,chemspider:10471193,,,HMDB0011152 +100003001,402,39271,180976,Lipid,Lysoplasmalogen,2839,NAMED,KACDZDULGKPXHT-BIHRDVDLSA-N,O=P(OCC[NH3+])([O-])OC[C@H](O)CO/C=C/CCCCCCCCCCCCCCCC,1-(1-enyl-stearoyl)-GPE (P-18:0)*,1-(1-enyl-stearoyl)-GPE (P-18:0)*,,HMDB0240598,,,,,HMDB0240598 +100003009,402,39273,159125,Xenobiotics,Drug - Antibiotic,5497,NAMED,JBIWCJUYHHGXTC-VONWRGRHSA-N,O[C@@]12C([C@H](N(C)C)C(O)=C(C(N)=O)C2=O)[C@@H](O)C(C(C3=O)=C1O)[C@@H](C)C4=C3C(O)=CC=C4,doxycycline,doxycycline,,HMDB0014399,pubchem:54671203,,kegg:D00307,CAS:24390-14-5,HMDB0014399 +100003047,209,39796,141948,Xenobiotics,Food Component/Plant,4711,NAMED,FLDFNEBHEXLZRX-DLQNOBSRSA-N,O[C@@H]1[C@@](O[C@H]([C@@H]([C@H]2O)O)O[C@H](CO)[C@H]2O)(CO[C@]([C@H]3O)(CO[C@]([C@H]4O)(CO)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]1O,"1,1-kestotetraose","1,1-kestotetraose",,HMDB0039176,pubchem:3707011,chemspider:145907,,CAS:13133-07-8,HMDB0039176 +100003101,209,39346,144302,Cofactors and Vitamins,Tocopherol Metabolism,4371,NAMED,MWDYOFPRWKTECC-UHFFFAOYSA-N,OC(C1C(O)C(O)C(O)C(OC2=C(C)C(C)=C(OC(C)(CCC(O)=O)CC3)C3=C2C)O1)=O,alpha-CEHC glucuronide*,alpha-CEHC glucuronide*,,HMDB0062445,pubchem:134819285,,,CAS:477200-36-5,HMDB0062445 +100003109,209,40479,143013,Xenobiotics,Food Component/Plant,4782,NAMED,ILGMGHZPXRDCCS-UHFFFAOYSA-N,O=C(NC1=C2C=CC=C1)C2CC(O)=O,2-oxindole-3-acetate,2-oxindole-3-acetate,,HMDB0035514,pubchem:3080590,chemspider:2338343,,CAS:2971-31-5,HMDB0035514 +100003119,209,39732,143757,Lipid,Endocannabinoid,2173,NAMED,KOGRJTUIKPMZEJ-KTKRTIGZSA-N,O=C(CCCCCCC/C=C\CCCCCCCC)NCCS(O)(=O)=O,N-oleoyltaurine,N-oleoyltaurine,,,pubchem:6437033,chemspider:4941625,,CAS:52514-04-2,pubchem:6437033 +100003151,402,46223,159669,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)",1892,NAMED,MJLXQSQYKZWZCB-DQFWFXSYSA-N,[O-]C(C[C@H](C[N+](C)(C)C)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O,linoleoylcarnitine (C18:2)*,linoleoylcarnitine (C18:2)*,,HMDB0006469,pubchem:6450015,chemspider:4952667,,CAS:36816-10-1,HMDB0006469 +100003169,209,40008,141960,Peptide,Dipeptide,853,NAMED,UCGDDTHMMVWVMV-UHFFFAOYSA-N,O=C(C(C(CC)C)N)NCC(O)=O,isoleucylglycine,isoleucylglycine,,HMDB0028907,pubchem:342532,chemspider:303621,,CAS:868-28-0,HMDB0028907 +100003179,400,40010,156665,Peptide,Dipeptide,867,NAMED,HSQGMTRYSIHDAC-UHFFFAOYSA-N,O=C(C(CC(C)C)N)NC(C)C(O)=O,leucylalanine,leucylalanine,,HMDB0028922,pubchem:81721,chemspider:227625,,CAS:7298-84-2,HMDB0028922 +100003185,209,40045,141970,Peptide,Dipeptide,872,NAMED,LESXFEZIFXFIQR-UHFFFAOYSA-N,O=C(C(CC(C)C)N)NCC(O)=O,leucylglycine,leucylglycine,,HMDB0028929,pubchem:79070,chemspider:71402,,CAS:686-50-0,HMDB0028929 +100003240,209,39730,143759,Lipid,Endocannabinoid,2174,NAMED,LMIJIHJZVURGQK-UHFFFAOYSA-N,O=C(CCCCCCCCCCCCCCCCC)NCCS(=O)(O)=O,N-stearoyltaurine,N-stearoyltaurine,,,pubchem:168274,chemspider:147194,,CAS:63155-80-6,pubchem:168274 +100003258,209,63990,232911,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,4353,NAMED,RMHBODZVODTFAH-UHFFFAOYSA-N,OC1=C(OC)C(C(C(CO)O)O1)=O,2-O-methylascorbic acid,2-O-methylascorbic acid,,HMDB0240294,pubchem:54726398,chemspider:90149,,CAS:17860-87-6,HMDB0240294 +100003260,400,40007,161438,Amino Acid,Glutamate Metabolism,58,NAMED,SRGQUICKDUQCKO-UHFFFAOYSA-N,O=C(CCCNCCC(O)=O)O,carboxyethyl-GABA,carboxyethyl-GABA,,HMDB0002201,pubchem:2572,chemspider:2474,,CAS:4386-03-2,HMDB0002201 +100003271,209,54923,208316,Amino Acid,Glutamate Metabolism,56,NAMED,GAQNUGISBQJMKO-UHFFFAOYSA-N,OC(CC(C(NC(CCC(O)=O)C(O)=O)=O)(CC(O)=O)O)=O,beta-citrylglutamate,beta-citrylglutamate,,,pubchem:189741,chemspider:19992713,kegg:C20775,CAS:73590-26-8,pubchem:189741 +100003272,209,40421,142983,Xenobiotics,Drug - Metabolic,5787,NAMED,BPRHUIZQVSMCRT-VEUZHWNKSA-N,O=S(N(C)C1=NC(C2=CC=C(F)C=C2)=C(/C=C/[C@H](C[C@H](CC(O)=O)O)O)C(C(C)C)=N1)(C)=O,rosuvastatin,rosuvastatin,,HMDB0015230,pubchem:446157,chemspider:393589,kegg:D01915,CAS:147098-20-2,HMDB0015230 +100003397,400,40406,156717,Lipid,Phospholipid Metabolism,2244,NAMED,UYPYRKYUKCHHIB-UHFFFAOYSA-N,C[N+](C)([O-])C,trimethylamine N-oxide,trimethylamine N-oxide,,HMDB0000925,pubchem:1145,chemspider:1113,kegg:C01104,CAS:1184-78-7,HMDB0000925 +100003415,400,62860,220638,Amino Acid,Lysine Metabolism,114,NAMED,PQNASZJZHFPQLE-LURJTMIESA-N,O=C([C@H](CCCCNC)N)O,N6-methyllysine,N6-methyllysine,,HMDB0002038,pubchem:164795,chemspider:144469,kegg:C02728,CAS:1188-07-4,HMDB0002038 +100003432,209,40481,143017,Xenobiotics,Food Component/Plant,4880,NAMED,BOLQJTPHPSDZHR-UHFFFAOYSA-N,O=C(CCC1=CC=C(O)C(OC)=C1)O,dihydroferulate,dihydroferulate,,HMDB0062121,pubchem:14340,chemspider:13701,,CAS:1135-23-5,HMDB0062121 +100003434,400,40730,156802,Amino Acid,Histidine Metabolism,80,NAMED,ZCKYOWGFRHAZIQ-UHFFFAOYSA-N,OC(CCC1=CN=CN1)=O,imidazole propionate,imidazole propionate,,HMDB0002271,pubchem:70630,chemspider:63798,,CAS:1074-59-5,HMDB0002271 +100003442,402,40461,159281,Xenobiotics,Drug - Psychoactive,5876,NAMED,AHOUBRCZNHFOSL-YOEHRIQHSA-N,FC1=CC=[C@]([C@@H]2CCNC[C@H]2COC3=CC(OCO4)=C4C=C3)C=C1,paroxetine,paroxetine,,HMDB0014853,pubchem:43815,chemspider:39888,"kegg:C07415,D02362",CAS:110429-49-8,HMDB0014853 +100003444,402,40459,159280,Xenobiotics,Drug - Psychoactive,5878,NAMED,WSEQXVZVJXJVFP-FQEVSTJZSA-N,FC1=CC=[C@]([C@]2(CCCN(C)C)OCC3=C2C=CC(C#N)=C3)C=C1,citalopram/escitalopram,citalopram/escitalopram,,HMDB0005028,pubchem:146570,chemspider:129277,kegg:D07913,CAS:219861-08-2,HMDB0005028 +100003446,400,40492,221368,Xenobiotics,Drug - Psychoactive,5883,NAMED,GJJFMKBJSRMPLA-AFYYWNPRSA-N,O=C(C1([C@H](C1)CN)C2=CC=CC=C2)N(CC)CC,milnacipran,milnacipran,,HMDB0015602,pubchem:65833,,"kegg:DG00960,D08222",CAS:101152-94-7,HMDB0015602 +100003450,400,40437,221354,Xenobiotics,Drug - Psychoactive,5886,NAMED,RONZAEMNMFQXRA-UHFFFAOYSA-N,CN(CC1)CC(C2=C(C3)C=CC=C2)N1C4=C3C=CC=N4,mirtazapine,mirtazapine,,HMDB0014514,pubchem:4205,chemspider:4060,kegg:C07570,CAS:61337-67-5,HMDB0014514 +100003470,209,40708,143065,Lipid,Progestin Steroids,3284,NAMED,ZFFFJLDTCLJDHL-JQYCEVDMSA-N,[H][C@]12CC[C@]3([C@@]4(CC[C@]([C@@H](O)C)([C@]4(CC[C@@]3([C@]1(CC[C@@H](O[C@@H]5O[C@H]([C@](O)=O)[C@H]([C@@H]([C@H]5O)O)O)C2)C)[H])C)[H])[H])[H],pregnanediol-3-glucuronide,pregnanediol-3-glucuronide,,HMDB0010318,pubchem:123796,chemspider:110346,,CAS:1852-49-9,HMDB0010318 +100003472,209,41397,143897,Xenobiotics,Food Component/Plant,4718,NAMED,KAOMOVYHGLSFHQ-UTOQUPLUSA-N,O=C(C1=C(O)C=CC=C1CCCCCCC/C=C\C/C=C\CCC)O,(15:2)-anacardic acid,(15:2)-anacardic acid,,HMDB0033896,pubchem:11824131,chemspider:9998782,,CAS:11034-77-8,HMDB0033896 +100003473,400,41494,156849,Xenobiotics,Food Component/Plant,4817,NAMED,XUHLIQGRKRUKPH-ITZCMCNPSA-N,C=CCS(C[C@H](N)C(O)=O)=O,alliin,alliin,,HMDB0033592,pubchem:87310,chemspider:78760,kegg:C08265,CAS:556-27-4,HMDB0033592 +100003600,209,40719,143069,Xenobiotics,Food Component/Plant,4716,NAMED,ADFWQBGTDJIESE-UHFFFAOYSA-N,O=C(C1=C(CCCCCCCCCCCCCCC)C=CC=C1O)O,(15:0)-anacardic acid,(15:0)-anacardic acid,,HMDB0033896,pubchem:167551,chemspider:146579,kegg:C10759,CAS:16611-84-0,HMDB0033896 +100003641,209,40475,143011,Peptide,Dipeptide,1034,NAMED,IOUPEELXVYPCPG-UHFFFAOYSA-N,O=C(C(C(C)C)N)NCC(O)=O,valylglycine,valylglycine,,HMDB0029127,pubchem:136487,chemspider:120256,,CAS:686-43-1,HMDB0029127 +100003674,400,40703,156791,Peptide,Dipeptide,947,NAMED,RNKSNIBMTUYWSH-YFKPBYRVSA-N,O=[C@]([C@H]1NCCC1)NCC(O)=O,prolylglycine,prolylglycine,,HMDB0011178,pubchem:6426709,chemspider:4932143,,CAS:2578-57-6,HMDB0011178 +100003686,209,42092,143937,Lipid,Fatty Acid Metabolism (Acyl Glycine),1824,NAMED,KVTFEOAKFFQCCX-UHFFFAOYSA-N,O=C(CCCCCCCCCCCCCCC)NCC(O)=O,N-palmitoylglycine,N-palmitoylglycine,,HMDB0013034,pubchem:151008,chemspider:133100,,CAS:2441-41-0,HMDB0013034 +100003695,305,62864,220652,Xenobiotics,Food Component/Plant,4960,NAMED,RGHNJXZEOKUKBD-MBMOQRBOSA-N,O=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,mannonate*,mannonate*,,,pubchem:3246006,chemspider:2496757,,CAS:642-99-9,pubchem:3246006 +100003892,400,42002,156875,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",466,NAMED,DWPCPZJAHOETAG-IMJSIDKUSA-N,O=C([C@H](CSC[C@@H](C(O)=O)N)N)O,lanthionine,lanthionine,,,pubchem:98504,chemspider:88959,,CAS:3183-08-2,pubchem:98504 +100003901,209,41220,142786,Lipid,Lysophospholipid,2671,NAMED,KIHAGWUUUHJRMS-JOCHJYFZSA-N,OC[C@@H](OC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[NH3+])([O-])=O,2-stearoyl-GPE (18:0)*,2-stearoyl-GPE (18:0)*,,HMDB0011129,"pubchem:90658453,53480667",chemspider:24769218,,,HMDB0011129 +100003926,400,43264,156990,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)",1920,NAMED,UEFRDQSMQXDWTO-UHFFFAOYSA-N,CC(CC(OC(C[N+](C)(C)C)CC([O-])=O)=O)O,(R)-3-hydroxybutyrylcarnitine,(R)-3-hydroxybutyrylcarnitine,,HMDB0013127,pubchem:53481617,,,,HMDB0013127 +100003940,209,43502,144003,Lipid,Fatty Acid Metabolism (Acyl Glycine),1818,NAMED,SAVLIIGUQOSOEP-UHFFFAOYSA-N,O=C(CCCCCCC)NCC(O)=O,N-octanoylglycine,N-octanoylglycine,,HMDB0000832,pubchem:84290,chemspider:76040,,CAS:14246-53-8,HMDB0000832 +100003954,209,42040,145179,Amino Acid,Tyrosine Metabolism,220,NAMED,PCSKKIUURRTAEM-UHFFFAOYSA-N,O=C(C1=CC=C(CO)O1)O,5-hydroxymethyl-2-furoic acid,5-hydroxymethyl-2-furoic acid,,HMDB0002432,pubchem:80642,chemspider:72827,kegg:C20448,CAS:6338-41-6,HMDB0002432 +100003964,400,42613,156943,Xenobiotics,Drug - Gastrointestinal,5744,NAMED,XUFQPHANEAPEMJ-UHFFFAOYSA-N,O=S(/N=C(CCSCC1=CSC(/N=C(N)\N)=N1)/N)(N)=O,famotidine,famotidine,,HMDB0001919,pubchem:5702160,chemspider:3208,kegg:D00318,CAS:76824-35-6,HMDB0001919 +100003965,400,43024,221378,Xenobiotics,Drug - Respiratory,5938,NAMED,HCFDWZZGGLSKEP-UHFFFAOYSA-N,CN(C)CCOC(C1=CC=CC=C1)(C)C2=NC=CC=C2,doxylamine,doxylamine,,HMDB0001936,pubchem:3162,chemspider:3050,kegg:D07878,CAS:562-10-7,HMDB0001936 +100003968,400,42593,156938,Xenobiotics,Drug - Cardiovascular,5671,NAMED,FNYLWPVRPXGIIP-UHFFFAOYSA-N,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C3=CC=CC=C3,triamterene,triamterene,,HMDB0001940,pubchem:5546,chemspider:5345,kegg:D00386,CAS:396-01-0,HMDB0001940 +100004011,209,42592,143953,Xenobiotics,Drug - Gastrointestinal,5745,NAMED,AQIXAKUUQRKLND-UHFFFAOYSA-N,N#CN/C(NCCSCC1=C(C)NC=N1)=N\C,cimetidine,cimetidine,,HMDB0014644,pubchem:2756,,"kegg:D00295,C06952",CAS:51481-61-9,HMDB0014644 +100004015,402,42981,159508,Xenobiotics,Drug - Cardiovascular,5650,NAMED,HSUGRBWQSSZJOP-RTWAWAEBSA-N,O=C1N(CCN(C)C)C2=C(C=CC=C2)S[C@H]([C@H]1OC(C)=O)[C@]3=CC=C(OC)C=C3,diltiazem,diltiazem,,HMDB0014487,pubchem:39186,chemspider:35850,kegg:D07845,CAS:33286-22-5,HMDB0014487 +100004018,402,42021,159425,Xenobiotics,Drug - Respiratory,5939,NAMED,RWTNPBWLLIMQHL-UHFFFAOYSA-N,O=C(C(C)(C)C1=CC=C(C(CCCN2CCC(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CC2)O)C=C1)O,fexofenadine,fexofenadine,,HMDB0005030,pubchem:3348,chemspider:3231,kegg:C06999,CAS:83799-24-0,HMDB0005030 +100004020,402,43006,221292,Xenobiotics,Drug - Antibiotic,5512,NAMED,VHVPQPYKVGDNFY-ZPGVKDDISA-N,O=C1N(C(CC)C)N=CN1C2=CC=C(N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5O[C@]([C@@]6=CC=C(C=C6Cl)Cl)(CN7N=CN=C7)OC5)C=C2,itraconazole,itraconazole,,HMDB0015298,pubchem:3793,chemspider:49927,kegg:D00350,CAS:84625-61-6,HMDB0015298 +100004028,402,42990,159514,Xenobiotics,Drug - Cardiovascular,5651,NAMED,SGTNSNPWRIOYBX-UHFFFAOYSA-N,N#CC(CCCN(C)CCC1=CC=C(C(OC)=C1)OC)(C(C)C)C2=CC=C(OC)C(OC)=C2,verapamil,verapamil,,HMDB0013962,pubchem:2520,chemspider:2425,"kegg:D02356,C07188,DG00329",CAS:152-11-4,HMDB0013962 +100004034,209,42984,143965,Xenobiotics,Drug - Metabolic,5800,NAMED,HEMJJKBWTPKOJG-UHFFFAOYSA-N,OC(C(C)(C)CCCOC1=C(C)C=CC(C)=C1)=O,gemfibrozil,gemfibrozil,,HMDB0015371,pubchem:3463,chemspider:3345,kegg:D00334,CAS:25812-30-0,HMDB0015371 +100004046,305,43488,147010,Amino Acid,Histidine Metabolism,86,NAMED,BKAYIFDRRZZKNF-VIFPVBQESA-N,OC([C@H](CC1=CN=CN1)NC(CCNC(C)=O)=O)=O,N-acetylcarnosine,N-acetylcarnosine,,HMDB0012881,pubchem:9903482,chemspider:8079136,,CAS:56353-15-2,HMDB0012881 +100004054,402,57512,211213,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)",1866,NAMED,DWSFAVOTORHAAL-UHFFFAOYSA-N,[O-]C(CC(C[N+](C)(C)C)OC(CCCCCCCCCCCCCCCC)=O)=O,margaroylcarnitine (C17)*,margaroylcarnitine (C17)*,,HMDB0006210,pubchem:53477803,chemspider:35015987,,CAS:106182-29-0,HMDB0006210 +100004056,305,42989,180877,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",472,NAMED,SUZRRICLUFMAQD-UHFFFAOYSA-N,O=S(O)(CCNC)=O,N-methyltaurine,N-methyltaurine,,,pubchem:7882,chemspider:7594,,CAS:107-68-6,pubchem:7882 +100004059,400,62278,219251,Xenobiotics,Food Component/Plant,4932,NAMED,GPPYTCRVKHULJH-UHFFFAOYSA-N,C[N+](C)(C(C([O-])=O)CC1=CN=CN1)C,histidine betaine (hercynine)*,histidine betaine (hercynine)*,,HMDB0029422,pubchem:3083620,chemspider:2340795,,CAS:534-30-5,HMDB0029422 +100004083,209,42574,143947,Lipid,Secondary Bile Acid Metabolism,3527,NAMED,ZQYUKJFJPJDMMR-JPZDKMBBSA-N,C[C@@]([C@@]1([H])C[C@@H]2O)(CC2)[C@](CC3)([H])[C@]([C@H](O)[C@@H]1O)([H])[C@@](CC4)([H])[C@]3(C)[C@H]4[C@H](C)CCC(NCC(O)=O)=O,glycohyocholate,glycohyocholate,,HMDB0000138,pubchem:71361462,,,,HMDB0240607 +100004088,402,40807,159350,Cofactors and Vitamins,Vitamin A Metabolism,4438,NAMED,NCYCYZXNIZJOKI-OVSJKPMPSA-N,O=C([H])/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,retinal,retinal,,HMDB0001358,pubchem:638015,chemspider:553582,kegg:C00376,,HMDB0001358 +100004089,209,42489,144357,Lipid,"Fatty Acid, Monohydroxy",1963,NAMED,GHPVDCPCKSNJDR-UHFFFAOYSA-N,OC(C(O)=O)CCCCCCCC,2-hydroxydecanoate,2-hydroxydecanoate,,HMDB0094656,pubchem:21488,chemspider:20195,,CAS:5393-81-7,HMDB0094656 +100004110,209,46164,144277,Xenobiotics,Benzoate Metabolism,4504,NAMED,TZVUCGJSHGKWCJ-UHFFFAOYSA-N,OC1=C(OS(=O)(O)=O)C(C)=CC=C1,3-methyl catechol sulfate (2),3-methyl catechol sulfate (2),,,,,,, +100004111,209,46146,144253,Xenobiotics,Benzoate Metabolism,4506,NAMED,NCOMUGOPQPRVSE-UHFFFAOYSA-N,OC1=CC(C)=CC=C1OS(O)(=O)=O,4-methylcatechol sulfate,4-methylcatechol sulfate,,HMDB0240459,pubchem:54104170,,,,HMDB0240459 +100004112,209,46165,144278,Xenobiotics,Benzoate Metabolism,4503,NAMED,HFDKYCXWNHNKAF-UHFFFAOYSA-N,OC1=C(C)C=CC=C1OS(O)(=O)=O,3-methyl catechol sulfate (1),3-methyl catechol sulfate (1),,,pubchem:118431379,,,,pubchem:118431379 +100004169,209,43330,143981,Xenobiotics,"Drug - Analgesics, Anesthetics",5396,NAMED,UJHKVYPPCJBOSG-UHFFFAOYSA-N,OC(C)(C)CC(C=C1)=CC=C1C(C(O)=O)C,2-hydroxyibuprofen,2-hydroxyibuprofen,,HMDB0060920,pubchem:10443535,,,CAS:51146-55-5,HMDB0060920 +100004171,209,43333,143985,Xenobiotics,"Drug - Analgesics, Anesthetics",5398,NAMED,DIVLBIVDYADZPL-UHFFFAOYSA-N,OC(C(CC1=CC=C(C(C(O)=O)C)C=C1)C)=O,carboxyibuprofen,carboxyibuprofen,,HMDB0060564,pubchem:10444113,chemspider:8619532,,CAS:15935-54-3,HMDB0060564 +100004173,400,43334,156997,Xenobiotics,Drug - Psychoactive,5865,NAMED,KYYIDSXMWOZKMP-UHFFFAOYSA-N,CN(CC(C1(CCCCC1)O)C2=CC=C(C=C2)O)C,O-desmethylvenlafaxine,O-desmethylvenlafaxine,,HMDB0015646,pubchem:125017,chemspider:111300,kegg:D07793,CAS:300827-87-6,HMDB0015646 +100004174,400,62976,221394,Xenobiotics,Drug - Psychoactive,5896,NAMED,ZAFYATHCZYHLPB-UHFFFAOYSA-N,CN(C(CC1=C(C2=CC=C(C=C2)C)N=C3C=CC(C)=CN13)=O)C,zolpidem,zolpidem,,HMDB0005023,pubchem:5732,,kegg:C07219,CAS:82626-48-0,HMDB0005023 +100004175,402,43335,159544,Xenobiotics,Drug - Cardiovascular,5660,NAMED,PJVWKTKQMONHTI-UHFFFAOYSA-N,O=C1C(C(C2=CC=CC=C2)CC(C)=O)=C(O)C(C=CC=C3)=C3O1,warfarin,warfarin,,HMDB0001935,pubchem:54678486,,"kegg: +DG00149,D08682,C01541",CAS:5543-57-7,HMDB0001935 +100004176,402,43579,159585,Xenobiotics,Drug - Metabolic,5772,NAMED,JMLKLMFMQRAJNI-UHFFFAOYSA-N,O=C1N([H])C(SC1CC(C=C2)=CC=C2OCCC3=NC=C(C(C)=O)C=C3)=O,ketopioglitazone,ketopioglitazone,,,pubchem:5201446,,,CAS:146062-45-5,pubchem:5201446 +100004177,400,43580,157040,Xenobiotics,Drug - Metabolic,5773,NAMED,OXVFDZYQLGRLCD-UHFFFAOYSA-N,O=C1N([H])C(SC1CC(C=C2)=CC=C2OCCC(C=C3)=NC=C3C(C)O)=O,hydroxypioglitazone (M-IV),hydroxypioglitazone (M-IV),,,pubchem:4147757,,,CAS:146062-44-4,pubchem:4147757 +100004179,402,42960,212492,Xenobiotics,Drug - Antibiotic,5513,NAMED,VNFPBHJOKIVQEB-UHFFFAOYSA-N,ClC1=CC=CC=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4,clotrimazole,clotrimazole,,HMDB0001922,pubchem:2812,chemspider:2710,"kegg:D00282,C06922",CAS:23593-75-1,HMDB0001922 +100004182,209,43507,144005,Lipid,Secondary Bile Acid Metabolism,3540,NAMED,HIAJCGFYHIANNA-QIZZZRFXSA-N,O[C@@H]1CC2=CC[C@@]([C@@]3([H])[C@@]2(C)CC1)([H])[C@@]4([H])[C@@](CC3)(C)[C@]([C@H](C)CCC(O)=O)([H])CC4,3b-hydroxy-5-cholenoic acid,3b-hydroxy-5-cholenoic acid,,HMDB0000308,pubchem:92997,chemspider:83950,,CAS:5255-17-4,HMDB0000308 +100004208,209,46111,143736,Xenobiotics,Benzoate Metabolism,4502,NAMED,AQTYXAPIHMXAAV-UHFFFAOYSA-N,COC1=C(OS(O)(=O)=O)C=CC=C1,guaiacol sulfate,guaiacol sulfate,,HMDB0060013,pubchem:22473,chemspider:21078,,,HMDB0060013 +100004227,209,43343,143991,Lipid,"Fatty Acid, Amino",1756,NAMED,AKVBCGQVQXPRLD-UHFFFAOYSA-N,CCCCCCC(C(O)=O)N,2-aminooctanoate,2-aminooctanoate,,HMDB0000991,pubchem:69522,chemspider:62727,,CAS:644-90-6,HMDB0000991 +100004241,209,43009,143973,Xenobiotics,Drug - Cardiovascular,5675,NAMED,ZZUFCTLCJUWOSV-UHFFFAOYSA-N,NS(=O)(C1=C(C=C(C(C(O)=O)=C1)NCC2=CC=CO2)Cl)=O,furosemide,furosemide,,HMDB0001933,pubchem:3440,chemspider:3322,kegg:D00331,CAS:54-31-9,HMDB0001933 +100004243,209,42381,144301,Cofactors and Vitamins,Tocopherol Metabolism,4370,NAMED,NOZSTAZEOBPSBY-UHFFFAOYSA-N,OC(C1C(O)C(O)C(O)C(OC2=C(C)C(C)=C(OC(C)(CCC(O)=O)CC3)C3=C2)O1)=O,gamma-CEHC glucuronide*,gamma-CEHC glucuronide*,,,pubchem:121596235,,,,pubchem:121596235 +100004284,400,43424,157011,Xenobiotics,Chemical,6153,NAMED,HHVIBTZHLRERCL-UHFFFAOYSA-N,CS(C)(=O)=O,dimethyl sulfone,dimethyl sulfone,,HMDB0004983,pubchem:6213,chemspider:5978,kegg:C11142,CAS:67-71-0,HMDB0004983 +100004286,400,43390,179263,Xenobiotics,Drug - Respiratory,5949,NAMED,HSRJKNPTNIJEKV-UHFFFAOYSA-N,COC1=CC=CC=C1OCC(CO)O,guaifenesin,guaifenesin,,HMDB0004998,pubchem:3516,chemspider:3396,kegg:D00337,CAS:93-14-1,HMDB0004998 +100004295,400,43400,157005,Xenobiotics,Food Component/Plant,4637,NAMED,XUWHAWMETYGRKB-UHFFFAOYSA-N,O=C1CCCCN1,2-piperidinone,2-piperidinone,,HMDB0011749,pubchem:12665,chemspider:12144,,CAS:675-20-7,HMDB0011749 +100004299,400,43255,156987,Amino Acid,Histidine Metabolism,76,NAMED,GVRCKHXHWSYDEF-UHFFFAOYSA-N,OC(C(CC1=CN(C)C=N1)NC(C)=O)=O,N-acetyl-1-methylhistidine*,N-acetyl-1-methylhistidine*,,HMDB0240340,pubchem:53859791,,,,HMDB0240340 +100004318,400,43374,157003,Xenobiotics,Food Component/Plant,4939,NAMED,JYGFTBXVXVMTGB-UHFFFAOYSA-N,O=C1CC2=C(N1)C=CC=C2,indolin-2-one,indolin-2-one,,,pubchem:321710,chemspider:284794,kegg:C12312,CAS:59-48-3,pubchem:321710 +100004321,209,48691,207569,Xenobiotics,Food Component/Plant,4778,NAMED,ZLYUIVZAQHFCNP-UHFFFAOYSA-N,O=C1C=CC2=CC=CC(OS(=O)(O)=O)=C2N1,"2,8-quinolinediol sulfate","2,8-quinolinediol sulfate",,HMDB0240658,,,,,HMDB0240658 +100004322,209,43266,143737,Xenobiotics,Food Component/Plant,5251,NAMED,VSTZVCJQGSLNLL-UHFFFAOYSA-N,NC1=CC=CC=C1OS(O)(=O)=O,2-aminophenol sulfate,2-aminophenol sulfate,,HMDB0061116,pubchem:181670,chemspider:158022,,,HMDB0061116 +100004326,209,48693,207571,Xenobiotics,Chemical,6108,NAMED,CGFRVKXGZRODPA-UHFFFAOYSA-N,CC(C1=CC=CC(OS(=O)(O)=O)=C1)=O,3-acetylphenol sulfate,3-acetylphenol sulfate,,,,chemspider:16230535,,, +100004327,209,45966,148646,Lipid,Lysophospholipid,2703,NAMED,ZPDQFUYPBVXUKS-KEKNWZKVSA-N,O=P(O)(OCC(O)COC(CCCCCCCCCCCCCCCCC)=O)OC[C@@H](C(O)=O)N,1-stearoyl-GPS (18:0)*,1-stearoyl-GPS (18:0)*,,HMDB0061698,pubchem:74819135,chemspider:7826051,,,HMDB0061698 +100004328,402,42463,164531,Lipid,Sphingomyelins,3114,NAMED,KYICBZWZQPCUMO-PSALXKTOSA-N,CCCCCCCCCCCCCC(N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H])=O,"sphingomyelin (d18:1/14:0, d16:1/16:0)*","sphingomyelin (d18:1/14:0, d16:1/16:0)*",,HMDB0012097,pubchem:11433862,chemspider:9608732,,,HMDB0012097 +100004329,402,42459,161023,Lipid,Sphingomyelins,3118,NAMED,IWHLTJGDYLJQSH-FLPFCPAFSA-N,CCCCC/C=C/CCCCCCCCC(N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H])=O,"sphingomyelin (d18:2/16:0, d18:1/16:1)*","sphingomyelin (d18:2/16:0, d18:1/16:1)*",,"HMDB0240638,HMDB0240613",,,,,HMDB0240638 +100004396,305,62069,218878,Lipid,"Fatty Acid, Dicarboxylate",1669,NAMED,YVOMYDHIQVMMTA-UHFFFAOYSA-N,OC(CC(O)=O)CCC(O)=O,3-hydroxyadipate,3-hydroxyadipate,,HMDB0000345,pubchem:151913,chemspider:133894,,,HMDB0000345 +100004494,209,43470,151111,Xenobiotics,Tobacco Metabolite,4615,NAMED,WALNNKZUGHYSCT-MGKNELHOSA-N,CN(C1=O)[C@@H](C[C@H]1O[C@@H]2O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C3=CN=CC=C3,3-hydroxycotinine glucuronide,3-hydroxycotinine glucuronide,,HMDB0001204,pubchem:53477725,chemspider:159230,,CAS:132929-88-5,HMDB0001204 +100004499,209,43231,143979,Amino Acid,Lysine Metabolism,133,NAMED,FZXCPFJMYOQZCA-UHFFFAOYSA-N,OC(C1CCCC(N1)=O)=O,6-oxopiperidine-2-carboxylate,6-oxopiperidine-2-carboxylate,,HMDB0061705,pubchem:3014237,chemspider:2282737,,CAS:34622-39-4,HMDB0061705 +100004509,400,43239,156985,Xenobiotics,Food Component/Plant,5045,NAMED,ZFAHNWWNDFHPOH-UHFFFAOYSA-N,OC(C(CSCC=C)N)=O,S-allylcysteine,S-allylcysteine,,HMDB0034323,pubchem:98280,chemspider:88744,,CAS:21593-77-1,HMDB0034323 +100004518,209,43534,150400,Xenobiotics,Drug - Metabolic,5801,NAMED,OFCNXPDARWKPPY-UHFFFAOYSA-N,OC1=NC=NC2=C1C=NN2,allopurinol,allopurinol,,HMDB0014581,pubchem:135401907,chemspider:2010,kegg:D00224,CAS:315-30-0,HMDB0014581 +100004523,209,43249,124707,Amino Acid,Urea cycle; Arginine and Proline Metabolism,508,NAMED,SRXKAYJJGAAOBP-UHFFFAOYSA-N,CC(NCCCC(N)C(O)=O)=O,N-delta-acetylornithine,N-delta-acetylornithine,,HMDB0003357,pubchem:9920500,chemspider:8096135,kegg:C00437,,HMDB0003357 +100004541,209,43258,144587,Amino Acid,Polyamine Metabolism,551,NAMED,OAUYENAPBFTAQT-UHFFFAOYSA-N,O=C1N(CCCN([H])C(C)=O)CCC1,acisoga,acisoga,,HMDB0061384,pubchem:129397,chemspider:114601,,CAS:106692-36-8,HMDB0061384 +100004542,400,43761,157045,Lipid,"Fatty Acid, Amino",1751,NAMED,RDFMDVXONNIGBC-UHFFFAOYSA-N,OC(C(CCCCC)N([H])[H])=O,2-aminoheptanoate,2-aminoheptanoate,,HMDB0094649,pubchem:227939,chemspider:198338,,CAS:1115-90-8,HMDB0094649 +100004561,209,43549,212072,Amino Acid,Tryptophan Metabolism,274,NAMED,LLLPDUXGHXIXIW-UHFFFAOYSA-N,OC(C1=CC=CC=C1N([H])C=O)=O,N-formylanthranilic acid,N-formylanthranilic acid,,HMDB0004089,pubchem:101399,chemspider:91624,kegg:C05653,CAS:3342-77-6,HMDB0004089 +100004575,209,43591,153118,Amino Acid,Urea cycle; Arginine and Proline Metabolism,510,NAMED,XUYANFPPYJSBPU-UHFFFAOYSA-N,OC(C(CCCNC(C)=O)N([H])C(C)=O)=O,"N2,N5-diacetylornithine","N2,N5-diacetylornithine",,HMDB0240345,pubchem:65977,chemspider:8573834,,CAS:39825-23-5,HMDB0240345 +100004601,209,57783,213695,Xenobiotics,Bacterial/Fungal,5328,NAMED,KNSAWRXCIVESQC-UHFFFAOYSA-N,O=C(O)CC1=C2C(C=CN2)=CC=C1,1H-indole-7-acetic acid,1H-indole-7-acetic acid,,,pubchem:18356439,chemspider:13535457,,CAS:39689-63-9,pubchem:18356439 +100004634,209,44618,143738,Amino Acid,Tyrosine Metabolism,206,NAMED,ORZHQEJEAKXCJA-UHFFFAOYSA-N,NCCC1=CC(OC)=C(OS(=O)(O)=O)C=C1,3-methoxytyramine sulfate,3-methoxytyramine sulfate,,,pubchem:54133459,chemspider:21233674,,,pubchem:54133459 +100004635,400,44878,157087,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",439,NAMED,UCUNFLYVYCGDHP-UHFFFAOYSA-N,O=S(C)(CCC(N)C(O)=O)=O,methionine sulfone,methionine sulfone,,HMDB0062174,pubchem:69961,chemspider:63154,,CAS:820-10-0,HMDB0062174 +100005350,402,45951,159653,Lipid,Lysophospholipid,2619,NAMED,WKQNRCYKYCKESD-YHTMAJSVSA-N,C[N+](CCOP(OCC(O)COC(CCCCCCC/C=C/C/C=C/C/C=C/CC)=O)([O-])=O)(C)C,1-linolenoyl-GPC (18:3)*,1-linolenoyl-GPC (18:3)*,,HMDB0010388,,,kegg:C04100,,HMDB0010388 +100005367,209,45404,144585,Xenobiotics,Food Component/Plant,4818,NAMED,CCCNUHFRBBIFHO-CVSPRKDYSA-N,C=CCS(C[C@H](NC(C)=O)C(O)=O)=O,N-acetylalliin,N-acetylalliin,,,,,,, +100005372,402,44621,163990,Lipid,Lysoplasmalogen,2837,NAMED,URGVIWXYPWWBQO-ZCJATDNESA-N,O=P(OCC[NH3+])([O-])OC[C@H](O)CO/C=C/CCCCCC/C=C/CCCCCCCC,1-(1-enyl-oleoyl)-GPE (P-18:1)*,1-(1-enyl-oleoyl)-GPE (P-18:1)*,,,,,,,HMDB0240599 +100005373,400,46227,221883,Amino Acid,Lysine Metabolism,121,NAMED,BFSYFTQDGRDJNV-QCNRFFRDSA-N,OC[C@@H](O)[C@@H](O)[C@H](O)C(CNCCCC[C@@H](N)C(O)=O)=O,fructosyllysine,fructosyllysine,,HMDB0034879,pubchem:9839580,chemspider:110281,,CAS:21291-40-7,HMDB0034879 +100005383,400,47101,157354,Xenobiotics,Bacterial/Fungal,5329,NAMED,BPSLZWSRHTULGU-ZCFIWIBFSA-N,CN1[C@@H](C(O)=O)CCCC1,N-methylpipecolate,N-methylpipecolate,,,pubchem:11286529,chemspider:9461516,,CAS:41447-17-0,pubchem:11286529 +100005384,209,45413,143779,Xenobiotics,Chemical,6090,NAMED,CIQHWLTYGMYQQR-QMMMGPOBSA-N,OS(OC1=CC=C(C[C@H](N)C(O)=O)C=C1)(=O)=O,O-sulfo-L-tyrosine,O-sulfo-L-tyrosine,,HMDB0155722,pubchem:514186,chemspider:448617,,,HMDB0155722 +100005389,209,47114,149387,Xenobiotics,Food Component/Plant,4902,NAMED,PZPATWACAAOHTJ-HWKANZROSA-N,COC1=C(OS(O)(=O)=O)C=CC(/C=C/C(O)=O)=C1,ferulic acid 4-sulfate,ferulic acid 4-sulfate,,HMDB0029200,pubchem:6305574,chemspider:4878542,,CAS:86321-29-1,HMDB0029200 +100005391,209,45415,153117,Xenobiotics,Benzoate Metabolism,4569,NAMED,IQWLPDPKVFZEOK-UHFFFAOYSA-N,OS(OC1=CC=CC(CCC(O)=O)=C1)(=O)=O,3-(3-hydroxyphenyl)propionate sulfate,3-(3-hydroxyphenyl)propionate sulfate,,HMDB0094710,pubchem:187488,chemspider:162993,,CAS:86321-32-6,HMDB0094710 +100005402,209,47135,149413,Lipid,Androgenic Steroids,3337,NAMED,QTXWOOLAHRQMGZ-NFZJBPARSA-N,O=C1C2[C@](CC[C@H]3OC4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O4)(C)[C@](C3)([H])CCC2C(CCC5=O)[C@]5(C)C1,11-ketoetiocholanolone glucuronide,11-ketoetiocholanolone glucuronide,,,,,,CAS:17181-16-7, +100005403,209,47112,149383,Lipid,Androgenic Steroids,3354,NAMED,VFUIRAVTUVCQTF-ILTUOXSPSA-N,O=C1[C@](CC2)(C)C(CC1)C3C2[C@](CC[C@H]4OC5[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O5)(C)[C@](C4)([H])CC3,etiocholanolone glucuronide,etiocholanolone glucuronide,,HMDB0004484,pubchem:270605,,,CAS:3602-09-3,HMDB0004484 +100005418,209,47403,149441,Lipid,Pregnenolone Steroids,3249,NAMED,IZDWMNZNEAXAFE-CQQKWVOPSA-N,O=C(C)[C@]1(O)[C@]2(C)C(CC1)C3C(CC2)[C@](CC[C@@H](OC4[C@H](O)[C@@H](O)[C@H](O)[C@@H]([C@@](O)=O)O4)C5)(C)[C@@]5([H])CC3,17alpha-hydroxypregnanolone glucuronide,17alpha-hydroxypregnanolone glucuronide,,,,,,, +100005466,209,48187,153116,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",473,NAMED,CXJAAWRLVGAKDV-UHFFFAOYSA-N,O=S(CCNC(C)=O)(O)=O,N-acetyltaurine,N-acetyltaurine,,HMDB0240253,pubchem:159864,chemspider:140553,,,HMDB0240253 +100005818,209,47136,149415,Xenobiotics,Food Component/Plant,5098,NAMED,LKRAEHUDIUJBSF-ZETCQYMHSA-N,OC([C@H](CSCC=C)N([H])C(C)=O)=O,N-acetyl-S-allyl-L-cysteine,N-acetyl-S-allyl-L-cysteine,,HMDB0240543,pubchem:152467,chemspider:134378,,CAS:23127-41-5,HMDB0240543 +100005834,209,47120,149393,Lipid,"Fatty Acid, Monohydroxy",2003,NAMED,RKHXDCVAPIMDMG-UHFFFAOYSA-N,OC(CCCCCCCC(O)=O)CCCCCCCCC,9-hydroxystearate,9-hydroxystearate,,HMDB0061661,pubchem:9570127,chemspider:7844595,,CAS:25498-28-6,HMDB0061661 +100005837,400,52365,165219,Xenobiotics,"Drug - Analgesics, Anesthetics",5441,NAMED,BRUQQQPBMZOVGD-XFKAJCMBSA-N,O[C@@]([C@]1([H])N(C)CC2)(CCC3=O)[C@@]2(C4=C(C=C5)C1)[C@@]3([H])OC4=C5OC,oxycodone,oxycodone,,HMDB0014640,pubchem:5284603,chemspider:4447649,"kegg:D05312,C08018,DG00813",CAS:76-42-6,HMDB0014640 +100005850,400,46548,157257,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",375,NAMED,HFCPFJNSBPQJDP-UHFFFAOYSA-N,[O-]C(CC(C[N+](C)(C)C)OC(CC(C)CC(O)=O)=O)=O,3-methylglutarylcarnitine (2),3-methylglutarylcarnitine (2),,HMDB0000552,pubchem:128145,chemspider:113619,,,HMDB0000552 +100005864,209,46144,144231,Xenobiotics,Food Component/Plant,5091,NAMED,HOVAGTYPODGVJG-ZFYZTMLRSA-N,O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)OC)O)O,methyl glucopyranoside (alpha + beta),methyl glucopyranoside (alpha + beta),,HMDB0029965,"pubchem:445238,3036743,2108",,,,HMDB0029965 +100005933,209,47883,150409,Xenobiotics,Drug - Metabolic,5781,NAMED,CZBPKFICAYVHHM-JWQCQUIFSA-N,FC1=CC=C(C=C1)C2=C(C3=CC=CC=C3)C(C(N([H])C4=CC=CC=C4O)=O)=C(C(C)C)N2CC[C@H](C[C@H](CC(O)=O)O)O,o-hydroxyatorvastatin,o-hydroxyatorvastatin,,,pubchem:9808225,chemspider:7983984,,CAS:214217-86-4,pubchem:9808225 +100005937,402,47879,160228,Xenobiotics,Drug - Metabolic,5782,NAMED,MNECBMZJZFGTIK-UHFFFAOYSA-N,CC(C1=C(C(C2=CC=CC=C2)=C(C3=CC=C(C=C3)F)N1CCC4CC(CC(O4)=O)O)C(NC5=CC=CC=C5O)=O)C,o-hydroxyatorvastatin lactone,o-hydroxyatorvastatin lactone,,,pubchem:10650434,chemspider:14271541,,,pubchem:10650434 +100005940,402,47878,160227,Xenobiotics,Drug - Metabolic,5780,NAMED,OUCSEDFVYPBLLF-KAYWLYCHSA-N,CC(C1=C(C(C2=CC=CC=C2)=C(C3=CC=C(C=C3)F)N1CC[C@@H]4C[C@H](CC(O4)=O)O)C(NC5=CC=CC=C5)=O)C,atorvastatin lactone,atorvastatin lactone,,,pubchem:6483036,chemspider:4983494,,CAS:125995-03-1,pubchem:6483036 +100005946,305,48141,160468,Xenobiotics,Food Component/Plant,5130,NAMED,WPAMZTWLKIDIOP-WVZVXSGGSA-N,OC[C@@H](O)[C@@H](O)CC(C(O)=O)=O,2-keto-3-deoxy-gluconate,2-keto-3-deoxy-gluconate,,HMDB0001353,pubchem:161227,chemspider:141630,kegg:C00204,CAS:17510-99-5,HMDB0001353 +100005952,209,48143,151145,Xenobiotics,Drug - Neurological,5819,NAMED,UMYDNZXEHYSVFY-UHFFFAOYSA-N,OC(C(CC=C)CCC)=O,2-propyl-4-pentenoate (4-ene-valproate),2-propyl-4-pentenoate (4-ene-valproate),,,pubchem:104896,chemspider:94669,,CAS:1575-72-0,pubchem:104896 +100005972,209,47666,153114,Cofactors and Vitamins,Tocopherol Metabolism,4372,NAMED,ZQMMTPNJGWUHCB-UHFFFAOYSA-N,CC1=C(OS(O)(=O)=O)C(C)=C2C(OC(C)(CCC(O)=O)CC2)=C1C,alpha-CEHC sulfate,alpha-CEHC sulfate,,,,,,, +100005985,402,47154,164532,Lipid,Sphingomyelins,3115,NAMED,SOWIKWJDPCEPOJ-IOBWIPHESA-N,CCCC/C=C/CCCCCCCC(N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H])=O,"sphingomyelin (d18:2/14:0, d18:1/14:1)*","sphingomyelin (d18:2/14:0, d18:1/14:1)*",,"HMDB0240637,HMDB0240612",,,,,HMDB0240637 +100005986,402,47153,164529,Lipid,Sphingomyelins,3130,NAMED,WKZHECFHXLTOLJ-QYKFWSDSSA-N,O[C@H](/C=C/CCCCCCCCCCCCC)[C@H](CO[P](OCC[N+](C)(C)C)([O-])=O)NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O,"sphingomyelin (d18:1/24:1, d18:2/24:0)*","sphingomyelin (d18:1/24:1, d18:2/24:0)*",,HMDB0012107,pubchem:44260126,chemspider:24846874,,CAS:94359-13-4,HMDB0012107 +100005996,402,61865,218582,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)",1919,NAMED,CYPBWZKNUDFJJE-PLNGDYQASA-N,O=C(CCCCCCC/C=C\CCCCCCCC(O)=O)OC(CC([O-])=O)C[N+](C)(C)C,octadecenedioylcarnitine (C18:1-DC)*,octadecenedioylcarnitine (C18:1-DC)*,,,,chemspider:28639201,,CAS:251981-06-3, +100005998,402,61867,218585,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)",1918,NAMED,ULCCGBCYWCYNIC-UHFFFAOYSA-N,O=C(CCCCCCCCCCCCCCCCC(O)=O)OC(CC([O-])=O)C[N+](C)(C)C,octadecanedioylcarnitine (C18-DC)*,octadecanedioylcarnitine (C18-DC)*,,,,chemspider:28639203,,CAS:123233-50-1, +100006005,209,37185,144272,Lipid,Androgenic Steroids,3380,NAMED,LERFMBCTNMFXCT-ILBJSTGGSA-N,C[C@@]12[C@](CCC3C2CC[C@@]4(C)C3CC[C@@H]4O)([H])C[C@H](OS(=O)(O)=O)CC1,"5alpha-androstan-3alpha,17beta-diol monosulfate (2)","5alpha-androstan-3alpha,17beta-diol monosulfate (2)",,,pubchem:121596225,,,,pubchem:121596225 +100006051,402,48182,160274,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1885,NAMED,ABVVZYXTZLEOHP-OLHLWXQYSA-N,O=C(CCCCCCC/C=C\CCCC)O[C@H](CC([O-])=O)C[N+](C)(C)C,myristoleoylcarnitine (C14:1)*,myristoleoylcarnitine (C14:1)*,,HMDB0240588,pubchem:129691961,chemspider:34999520,,CAS:889848-55-9,HMDB0240588 +100006056,209,48433,155077,Amino Acid,Tyrosine Metabolism,227,NAMED,NSTPXGARCQOSAU-VIFPVBQESA-N,OC([C@@H](NC=O)CC1=CC=CC=C1)=O,N-formylphenylalanine,N-formylphenylalanine,,HMDB0240317,"pubchem:759256,7064571",chemspider:663938,,CAS:13200-85-6,HMDB0240317 +100006082,209,48441,154475,Xenobiotics,Chemical,6214,NAMED,MDQKYGOECVSPIW-UHFFFAOYSA-N,ClC1=C(C#N)C(Cl)=C(Cl)C(O)=C1C#N,4-hydroxychlorothalonil,4-hydroxychlorothalonil,,HMDB0240624,pubchem:34217,chemspider:31530,,CAS:28343-61-5,HMDB0240624 +100006089,209,48997,160593,Xenobiotics,Food Component/Plant,5132,NAMED,HRHBRUPGUDLQIF-ONEGZZNKSA-N,C/C=C/C1=CC(OC)=C(OS(O)(=O)=O)C=C1,isoeugenol sulfate,isoeugenol sulfate,,,pubchem:122198202,chemspider:157181,,,pubchem:122198202 +100006092,209,48408,155063,Amino Acid,Tyrosine Metabolism,226,NAMED,DYDUXGMDSXJQFT-UHFFFAOYSA-N,NCCC1=CC=C(OS(O)(=O)=O)C=C1,tyramine O-sulfate,tyramine O-sulfate,,HMDB0006409,pubchem:153005,chemspider:134849,,CAS:30223-92-8,HMDB0006409 +100006094,209,48409,155065,Xenobiotics,Food Component/Plant,5131,NAMED,YPXHXDXMTWPQTO-SNAWJCMRSA-N,O=C(/C=C/C1=CC=CC(OS(=O)(O)=O)=C1)O,3-hydroxycinnamate sulfate,3-hydroxycinnamate sulfate,,,pubchem:6443141,chemspider:4947175,,CAS:86321-30-4,pubchem:6443141 +100006098,209,48448,155087,Xenobiotics,Chemical,6222,NAMED,BDERIBJTVYFANV-UHFFFAOYSA-N,O=S(OC1=CC=CN=C1)(O)=O,3-hydroxypyridine sulfate,3-hydroxypyridine sulfate,,,,chemspider:16232314,,CAS:1955-23-3, +100006104,209,48417,219296,Amino Acid,Tyrosine Metabolism,171,NAMED,VWUXKIFPPPVAAK-UHFFFAOYSA-N,[H]N([H])CCC1=CC(OS(=O)(O)=O)=CC=C1,m-tyramine sulfate,m-tyramine sulfate,,,,,,CAS:175727-14-7, +100006105,209,48418,219297,Xenobiotics,Benzoate Metabolism,4501,NAMED,LILXPJXZNJTPQZ-UHFFFAOYSA-N,CC1=CC=C(OS(=O)(O)=O)C(OC)=C1,4-methylguaiacol sulfate,4-methylguaiacol sulfate,,,,,,CAS:756760-43-7, +100006106,209,48696,222424,Xenobiotics,Food Component/Plant,4630,NAMED,PVWYGTJERKKPRW-UHFFFAOYSA-N,O=C1C=COC(C)=C1OS(=O)(O)=O,maltol sulfate,maltol sulfate,,,,,,, +100006108,400,48425,157774,Peptide,Acetylated Peptides,1184,NAMED,DZTZJNGATJMDSH-CYBMUJFWSA-N,O=C(CC1=CC=CC=C1)O[C@H](CC([O-])=O)C[N+](C)(C)C,phenylacetylcarnitine,phenylacetylcarnitine,,,pubchem:101724840,,,CAS:287108-21-8,pubchem:101724840 +100006115,305,48255,153226,Carbohydrate,Pentose Metabolism,1283,NAMED,QXKAIJAYHKCRRA-JJYYJPOSSA-N,OC([C@H]([C@@H]([C@@H](CO)O)O)O)=O,arabonate/xylonate,arabonate/xylonate,,HMDB0000539,"pubchem:122045,6602431",,"kegg:C00502,C05411",,HMDB0000539 +100006116,209,48429,155073,Xenobiotics,Benzoate Metabolism,4545,NAMED,IBEAHXYYSZWGED-UHFFFAOYSA-N,O=C(OC)C1=CC=C(OS(=O)(O)=O)C=C1,methyl-4-hydroxybenzoate sulfate,methyl-4-hydroxybenzoate sulfate,,HMDB0041646,pubchem:10657183,,,,HMDB0041646 +100006121,209,48341,153390,Lipid,Monoacylglycerol,2862,NAMED,LERKRWCYZNDWFH-QNEBEIHSSA-N,OCC(O)COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O,1-dihomo-linolenylglycerol (20:3),1-dihomo-linolenylglycerol (20:3),,HMDB0011577,,,,,HMDB0011577 +100006123,400,48679,157822,Amino Acid,Histidine Metabolism,101,NAMED,XJWPISBUKWZALE-UHFFFAOYSA-N,O=C(C)NCCC1=CNC=N1,N-acetylhistamine,N-acetylhistamine,,HMDB0013253,pubchem:69602,chemspider:62805,kegg:C05135,CAS:673-49-4,HMDB0013253 +100006125,209,48733,155115,Amino Acid,Tyrosine Metabolism,228,NAMED,LGXHPUANUXIBJQ-UHFFFAOYSA-N,OCC1=CC(OC)=C(OS(O)(=O)=O)C=C1,vanillic alcohol sulfate,vanillic alcohol sulfate,,HMDB0041788,,,,CAS:754920-02-0,HMDB0041788 +100006126,209,48442,155083,Xenobiotics,Food Component/Plant,5117,NAMED,FKCHAXAGQVCJPN-UHFFFAOYSA-N,COC1=C(OS(O)(=O)=O)C=CC(C=C)=C1,4-vinylguaiacol sulfate,4-vinylguaiacol sulfate,,HMDB0127980,pubchem:53803570,,,,HMDB0127980 +100006129,209,54910,208290,Amino Acid,Tyrosine Metabolism,201,NAMED,SVYIZYRTOYHQRE-UHFFFAOYSA-N,OC1=C(OC)C=C(CC(C(O)=O)O)C=C1,vanillactate,vanillactate,,HMDB0000913,pubchem:160637,chemspider:141152,,CAS:2475-56-1,HMDB0000913 +100006171,209,48715,155107,Xenobiotics,Food Component/Plant,5123,NAMED,XWAZTQUZONPJEW-UHFFFAOYSA-N,COC1=CC(CC=C)=CC=C1OS(=O)(O)=O,eugenol sulfate,eugenol sulfate,,HMDB0135245,pubchem:180632,chemspider:157181,,CAS:95480-60-7,HMDB0135245 +100006173,209,48394,154288,Lipid,Progestin Steroids,3289,NAMED,MENQCIVHHONJLU-GQCBXAOTSA-N,C[C@]12C(C3CC[C@@]4(C[C@@H](CC[C@@]4(C3CC2)C)OS(=O)(O)=O)[H])CCC1C(C)=O,pregnanolone/allopregnanolone sulfate,pregnanolone/allopregnanolone sulfate,,"HMDB0240591,HMDB0062782","pubchem:31402,129699967",,kegg:C05480,,HMDB0240591 +100006181,209,54784,207669,Xenobiotics,Drug - Cardiovascular,5694,NAMED,JIVPVXMEBJLZRO-UHFFFAOYSA-N,OC(N1)(C2=CC(S(N)(=O)=O)=C(Cl)C=C2)C(C=CC=C3)=C3C1=O,chlorthalidone,chlorthalidone,,HMDB0014455,pubchem:2732,chemspider:2631,kegg:D00272,CAS:77-36-1,HMDB0014455 +100006184,209,48445,155085,Xenobiotics,Chemical,6221,NAMED,ARLAWMCEVZUXEY-UHFFFAOYSA-N,OC1=CC=CC(OS(=O)(O)=O)=C1OC,2-methoxyresorcinol sulfate,2-methoxyresorcinol sulfate,,,,,,CAS:1446269-78-8, +100006190,209,48580,155103,Xenobiotics,Food Component/Plant,5250,NAMED,JCVGTUVGDOWZJE-UHFFFAOYSA-N,CC(NC(C=CC=C1)=C1OS(=O)(O)=O)=O,2-acetamidophenol sulfate,2-acetamidophenol sulfate,,,pubchem:181671,chemspider:158023,,CAS:40712-60-5,pubchem:181671 +100006191,209,48841,155015,Amino Acid,Tyrosine Metabolism,225,NAMED,JPAUCQAJHLSMQW-XPORZQOISA-N,O[C@H]([C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1C(O)=O)OC2=CC=C(C)C=C2,p-cresol glucuronide*,p-cresol glucuronide*,,HMDB0011686,pubchem:154035,chemspider:135751,,CAS:17680-99-8,HMDB0011686 +100006203,209,48569,179131,Xenobiotics,Food Component/Plant,5044,NAMED,YGCFIWIQZPHFLU-UHFFFAOYSA-N,CC1=CC(NS(O1)(=O)=O)=O,acesulfame,acesulfame,,HMDB0033585,pubchem:36573,chemspider:33607,,CAS:55589-62-3,HMDB0033585 +100006205,209,48480,179127,Xenobiotics,Benzoate Metabolism,4546,NAMED,QELSKZZBTMNZEB-UHFFFAOYSA-N,OC1=CC=C(C(OCCC)=O)C=C1,propyl 4-hydroxybenzoate,propyl 4-hydroxybenzoate,,HMDB0032574,pubchem:7175,chemspider:6907,kegg:D01422,CAS:94-13-3,HMDB0032574 +100006229,209,48680,218409,Xenobiotics,Drug - Antibiotic,5492,NAMED,CYLYVXPHAQLXFG-UHFFFAOYSA-N,CC(NC(C=C1)=CC=C1S(NC2=NC=CC=C2)(=O)=O)=O,N-acetyl sulfapyridine,N-acetyl sulfapyridine,,,pubchem:58638,chemspider:52841,,CAS:19077-98-6,pubchem:58638 +100006232,402,48566,160348,Xenobiotics,Drug - Cardiovascular,5698,NAMED,ACWBQPMHZXGDFX-UHFFFAOYSA-N,O=C(O)C(C(C)C)N(C(CCCC)=O)CC1=CC=C(C2=CC=CC=C2C3=NN=NN3)C=C1,valsartan,valsartan,,HMDB0014323,pubchem:60846,chemspider:5448,,CAS:137862-53-4,HMDB0014323 +100006237,402,52372,165077,Xenobiotics,Drug - Cardiovascular,5710,NAMED,IPVQLZZIHOAWMC-QXKUPLGCSA-N,O=C([C@H](C)N[C@@H](CCC)C(OCC)=O)N1[C@](CCCC2)([H])[C@]2([H])C[C@H]1C(O)=O,perindopril,perindopril,,HMDB0014928,pubchem:107807,chemspider:96956,kegg:C07706,CAS:82834-16-0,HMDB0014928 +100006255,209,62314,219301,Xenobiotics,Food Component/Plant,4631,NAMED,INPWHAMPDVREIN-UHFFFAOYSA-N,O=C1C=COC(CC)=C1OS(=O)(O)=O,ethyl maltol sulfate,ethyl maltol sulfate,,,,,,, +100006256,209,48454,155091,Xenobiotics,Food Component/Plant,5141,NAMED,UDIAPBFEZFMUCP-UHFFFAOYSA-N,COC1=CC=CC(OC)=C1OS(=O)(O)=O,syringol sulfate,syringol sulfate,,,,,,CAS:52904-67-3, +100006260,209,48698,166006,Xenobiotics,Chemical,6236,NAMED,QRHHXPIYYXPEMG-UHFFFAOYSA-N,O=S(OC1=CC=C2C=CNC2=C1)(O)=O,6-hydroxyindole sulfate,6-hydroxyindole sulfate,,HMDB0000682,pubchem:122198196,,,,HMDB0000682 +100006262,209,48457,219302,Amino Acid,Tyrosine Metabolism,193,NAMED,IGTMFIJOUADBDC-UHFFFAOYSA-N,COC1=CC=C(OS(=O)(O)=O)C=C1,4-methoxyphenol sulfate,4-methoxyphenol sulfate,,,,,,CAS:3233-60-1, +100006263,209,48459,219304,Xenobiotics,Chemical,6268,NAMED,XEBCTJAOHUUGHB-UHFFFAOYSA-N,ClC1=CC(Cl)=C(OS(=O)(O)=O)C=C1,"2,4-dichlorophenol sulfate","2,4-dichlorophenol sulfate",,,pubchem:9837697,chemspider:8013417,,CAS:3233-63-4,pubchem:9837697 +100006264,209,48460,155097,Xenobiotics,Benzoate Metabolism,4547,NAMED,WEKBGFBWJOHXKR-UHFFFAOYSA-N,CCCOC(C1=CC=C(OS(=O)(O)=O)C=C1)=O,propyl 4-hydroxybenzoate sulfate,propyl 4-hydroxybenzoate sulfate,,HMDB0135261,pubchem:131838881,chemspider:48063224,,CAS:162338-10-5,HMDB0135261 +100006269,209,48461,155099,Xenobiotics,Chemical,6234,NAMED,DDBFFWABKYIRKH-UHFFFAOYSA-N,CCC(C1=CC=C(OS(=O)(O)=O)C=C1)=O,4'-hydroxypropiophenone sulfate,4'-hydroxypropiophenone sulfate,,,pubchem:315296,chemspider:278963,,CAS:99179-84-7,pubchem:315296 +100006282,209,48674,155105,Xenobiotics,Food Component/Plant,5120,NAMED,LJOOSFYJELZGMR-UHFFFAOYSA-N,O=C1C=CC2=CC=C(OS(=O)(O)=O)C=C2O1,umbelliferone sulfate,umbelliferone sulfate,,HMDB0240565,pubchem:129659,chemspider:114800,,CAS:69526-88-1,HMDB0240565 +100006290,402,48490,164042,Lipid,Sphingomyelins,3122,NAMED,AADLTHQNYQJHQV-SVLGDMRNSA-N,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,"sphingomyelin (d18:1/20:0, d16:1/22:0)*","sphingomyelin (d18:1/20:0, d16:1/22:0)*",,HMDB0012102,pubchem:44260124,chemspider:23113477,,,HMDB0012102 +100006292,402,48491,164534,Lipid,Sphingomyelins,3123,NAMED,MDRFMTLYKHBJTF-YECRPIIFSA-N,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCC/C=C/CCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,"sphingomyelin (d18:1/20:1, d18:2/20:0)*","sphingomyelin (d18:1/20:1, d18:2/20:0)*",,"HMDB0240610,HMDB0240632",,,,CAS:222403-67-0,HMDB0240610 +100006293,402,57481,211144,Lipid,Sphingomyelins,3124,NAMED,YVTVVJRJLRHYSJ-COUPUTHFSA-N,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCC/C=C/C/C=C/CCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,"sphingomyelin (d18:1/20:2, d18:2/20:1, d16:1/22:2)*","sphingomyelin (d18:1/20:2, d18:2/20:1, d16:1/22:2)*",,,,,,, +100006294,402,48492,164533,Lipid,Sphingomyelins,3107,NAMED,FJJANLYCZUNFSE-TWKUQIQBSA-N,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,behenoyl sphingomyelin (d18:1/22:0)*,behenoyl sphingomyelin (d18:1/22:0)*,,HMDB0012103,pubchem:44260125,chemspider:24846873,,,HMDB0012103 +100006295,402,48493,164535,Lipid,Sphingomyelins,3127,NAMED,VBFKEZGCUWHGSK-ADSSWVSQSA-N,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,"sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)*","sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)*",,HMDB0012104,,chemspider:29368329,,,HMDB0012104 +100006296,402,57477,211140,Lipid,Sphingomyelins,3128,NAMED,BBJBWENPFZYXKM-CUYAXJSGSA-N,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCC/C=C/C/C=C/CCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,"sphingomyelin (d18:1/22:2, d18:2/22:1, d16:1/24:2)*","sphingomyelin (d18:1/22:2, d18:2/22:1, d16:1/24:2)*",,"HMDB0240670,HMDB0240672,HMDB0240669",,,,,HMDB0240670 +100006298,402,57330,210828,Lipid,Sphingomyelins,3109,NAMED,QEDPUVGSSDPBMD-XTAIVQBESA-N,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,lignoceroyl sphingomyelin (d18:1/24:0),lignoceroyl sphingomyelin (d18:1/24:0),,HMDB0011697,,chemspider:24846875,,CAS:60037-60-7,HMDB0011697 +100006314,402,52433,164557,Lipid,Sphingomyelins,3116,NAMED,LQINJRUGTUOHGS-YPDYIYJKSA-N,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,"sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)*","sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)*",,"HMDB0240617,HMDB0240608",,chemspider:28532779,,CAS:121999-58-4,HMDB0240617 +100006360,209,48406,155059,Amino Acid,Tyrosine Metabolism,223,NAMED,DEKNNWJXAQTLFA-UHFFFAOYSA-N,O=S(OC1=CC=C(CCN)C=C1O)(O)=O,dopamine 4-sulfate,dopamine 4-sulfate,,HMDB0004148,pubchem:68517194,chemspider:110461,kegg:C13691,,HMDB0004148 +100006361,209,48407,155061,Amino Acid,Tyrosine Metabolism,224,NAMED,NZKRYJGNYPYXJZ-UHFFFAOYSA-N,NCCC1=CC(OS(=O)(O)=O)=C(O)C=C1,dopamine 3-O-sulfate,dopamine 3-O-sulfate,,HMDB0006275,pubchem:122136,chemspider:108936,kegg:C13690,,HMDB0006275 +100006363,209,48728,155111,Xenobiotics,Food Component/Plant,5121,NAMED,CQRHJEVIKOKQMO-UHFFFAOYSA-N,OC1=CC2=C(C(C(C3=CC=C(OS(=O)(O)=O)C=C3)=CO2)=O)C=C1,daidzein sulfate (2),daidzein sulfate (2),,,pubchem:12114465,,,,pubchem:12114465 +100006367,209,53230,179135,Lipid,"Fatty Acid, Monohydroxy",1980,NAMED,HPMGFDVTYHWBAG-UHFFFAOYSA-N,CCCC(O)CC(O)=O,3-hydroxyhexanoate,3-hydroxyhexanoate,,"HMDB0061652,HMDB0010718",pubchem:151492,chemspider:133518,,CAS:10191-24-9,HMDB0061652 +100006369,400,52340,164887,Amino Acid,Alanine and Aspartate Metabolism,35,NAMED,LUSWEUMSEVLFEQ-UHFFFAOYSA-N,O=C(C(C)NC(N)=O)O,N-carbamoylalanine,N-carbamoylalanine,,,pubchem:426409,chemspider:377278,,CAS:77340-50-2,pubchem:426409 +100006370,209,54805,207701,Lipid,Sterol,3210,NAMED,WVXOMPRLWLXFAP-AMQKJUDNSA-N,C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC=C4[C@]3(C)CC[C@H](O)C4)CCCC(C(O)=O)C,3beta-hydroxy-5-cholestenoate,3beta-hydroxy-5-cholestenoate,,HMDB0012453,pubchem:165511,,kegg:C17333,CAS:6561-58-6,HMDB0012453 +100006373,209,48761,155123,Xenobiotics,Chemical,6227,NAMED,NGVLEQPKHLWZLN-UHFFFAOYSA-N,OC1=C(O)C(OS(=O)(O)=O)=CC=C1,"1,2,3-benzenetriol sulfate (1)","1,2,3-benzenetriol sulfate (1)",,,,,,, +100006374,209,48762,155125,Xenobiotics,Chemical,6219,NAMED,NGVLEQPKHLWZLN-UHFFFAOYSA-N,OC1=C(O)C(OS(=O)(O)=O)=CC=C1,"1,2,3-benzenetriol sulfate (2)","1,2,3-benzenetriol sulfate (2)",,"HMDB0060018,HMDB0060016","pubchem:92013662,54110629",,,,HMDB0060018 +100006375,209,48763,155127,Xenobiotics,Benzoate Metabolism,4542,NAMED,NTXOJWKIHIOUQN-UHFFFAOYSA-N,OC1=C(C=CC=C1OS(=O)(O)=O)OC,3-methoxycatechol sulfate (1),3-methoxycatechol sulfate (1),,,pubchem:129892430,,,,pubchem:129892430 +100006376,209,48752,155119,Xenobiotics,Benzoate Metabolism,4543,NAMED,NTXOJWKIHIOUQN-UHFFFAOYSA-N,OC1=C(OC)C=CC=C1OS(=O)(O)=O,3-methoxycatechol sulfate (2),3-methoxycatechol sulfate (2),,,,,,, +100006378,209,48757,155121,Amino Acid,Tryptophan Metabolism,270,NAMED,PPIMFXHQDQRWGJ-JTQLQIEISA-N,OC([C@@H](NC(C)=O)CC(C1=CC=CC=C1N)=O)=O,N-acetylkynurenine (2),N-acetylkynurenine (2),,HMDB0240342,pubchem:73817779,,,,HMDB0240342 +100006379,209,48782,155139,Amino Acid,Tryptophan Metabolism,261,NAMED,CPXSBHKDEPPWIX-RAYCSJGISA-N,N[C@H](C(O)=O)CC1=C([C@H]([C@H]([C@@H](O)[C@@H]2O)O)O[C@@H]2CO)NC3=CC=CC=C13,C-glycosyltryptophan,C-glycosyltryptophan,,HMDB0240296,pubchem:10981970,chemspider:9157171,,CAS:180509-18-6,HMDB0240296 +100006381,400,53241,179295,Xenobiotics,"Drug - Analgesics, Anesthetics",5436,NAMED,TVYLLZQTGLZFBW-ZBFHGGJFSA-N,CN(C[C@H]1CCCC[C@]1(O)C2=CC(OC)=CC=C2)C,tramadol,tramadol,,HMDB0014339,pubchem:33741,chemspider:31105,kegg:C07153,CAS:27203-92-5,HMDB0014339 +100006382,400,53239,179291,Xenobiotics,"Drug - Analgesics, Anesthetics",5437,NAMED,UWJUQVWARXYRCG-UHFFFAOYSA-N,OC1(CCCCC1CN(C)C)c2cccc(O)c2,O-desmethyltramadol,O-desmethyltramadol,,HMDB0060997,pubchem:9838803,chemspider:115703,,CAS:73986-53-5,HMDB0060997 +100006383,400,52357,164921,Xenobiotics,"Drug - Analgesics, Anesthetics",5438,NAMED,DSBGQRZOJXSECT-VFUSOVNCSA-N,CN(CC1CCCCC1(O)c2cc(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O3)ccc2)C,O-desmethyltramadol glucuronide,O-desmethyltramadol glucuronide,,HMDB0060856,pubchem:29919005,chemspider:28467711,,CAS:383891-39-2,HMDB0060856 +100006384,400,52355,164917,Xenobiotics,"Drug - Analgesics, Anesthetics",5439,NAMED,VUMQHLSPUAFKKK-DZGCQCFKSA-N,O[C@]1(CCCC[C@H]1CNC)[c@]2cccc(OC)c2,N-desmethyl tramadol,N-desmethyl tramadol,,HMDB0061007,pubchem:12149038,chemspider:8530152,,CAS:147762-57-0,HMDB0061007 +100006385,400,54738,207475,Xenobiotics,Drug - Cardiovascular,5644,NAMED,OFRYBPCSEMMZHR-UHFFFAOYSA-N,CC(NCC(O)COC1=CC=C(C(O)COC)C=C1)C,alpha-hydroxymetoprolol,alpha-hydroxymetoprolol,,HMDB0060994,pubchem:114962,chemspider:102899,,CAS:56392-16-6,HMDB0060994 +100006430,305,48885,160479,Carbohydrate,Pentose Metabolism,1277,NAMED,HEBKCHPVOIAQTA-IMJSIDKUSA-N,OC[C@@H](C([C@H](CO)O)O)O,arabitol/xylitol,arabitol/xylitol,,"HMDB0001851,HMDB0000568,HMDB0002917","pubchem:94154,6912",,"kegg:C00379,C00542,C01904",,HMDB0001851 +100006435,400,46539,166536,Carbohydrate,Aminosugar Metabolism,1434,NAMED,OVRNDRQMDRJTHS-FMDGEEDCSA-N,O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(C)=O,N-acetylglucosamine/N-acetylgalactosamine,N-acetylglucosamine/N-acetylgalactosamine,,"HMDB0000212,HMDB0000215","pubchem:439174,84265",,kegg:C01074,,HMDB0000212 +100006436,209,64496,238493,Xenobiotics,Chemical,6208,NAMED,UCQFCFPECQILOL-UHFFFAOYSA-N,CCOP(O)(OCC)=O,diethyl phosphate,diethyl phosphate,,HMDB0012209,pubchem:654,chemspider:634,kegg:C06608,CAS:598-02-7,HMDB0012209 +100006438,305,47076,148336,Energy,TCA Cycle,1463,NAMED,HNEGQIOMVPPMNR-IHWYPQMZSA-N,C/C(C(O)=O)=C/C(O)=O,citraconate/glutaconate,citraconate/glutaconate,,"HMDB0000634,HMDB0000620","pubchem:5280498,643798",,"kegg:C02226,C02214",,HMDB0000634 +100006614,400,52988,166228,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)",1908,NAMED,BSVHAXJKBCWVDA-UHFFFAOYSA-N,[O-]C(CC(OC(CCCCC(O)=O)=O)C[N+](C)(C)C)=O,adipoylcarnitine (C6-DC),adipoylcarnitine (C6-DC),,HMDB0061677,pubchem:71296139,chemspider:28540385,,,HMDB0061677 +100006619,400,52932,166188,Amino Acid,Tyrosine Metabolism,180,NAMED,RLMMGDAPWBGWEF-UHFFFAOYSA-N,[O-]C(CC(OC(CC1=CC=C(C=C1)O)=O)C[N+](C)(C)C)=O,4-hydroxyphenylacetoylcarnitine,4-hydroxyphenylacetoylcarnitine,,,,,,, +100006620,402,61775,218145,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)",1858,NAMED,MPSPNFAQQQMFLK-UHFFFAOYSA-N,[O-]C(CC(OC(CCCCCCCC)=O)C[N+](C)(C)C)=O,nonanoylcarnitine (C9),nonanoylcarnitine (C9),,HMDB0013288,pubchem:91825642,chemspider:28533402,,,HMDB0013288 +100006627,400,52990,166232,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)",1916,NAMED,YVWVEIPYMGBQPE-UHFFFAOYSA-N,[O-]C(CC(OC(CCCCCCC(O)=O)=O)C[N+](C)(C)C)=O,suberoylcarnitine (C8-DC),suberoylcarnitine (C8-DC),,,,,,, +100006634,209,52921,166026,Amino Acid,Tyrosine Metabolism,234,NAMED,VBCLPDSIELLWDI-UHFFFAOYSA-N,OS(OC1=CC(CC(O)=O)=CC=C1)(=O)=O,3-hydroxyphenylacetate sulfate,3-hydroxyphenylacetate sulfate,,,,,,, +100006641,209,52974,166124,Lipid,Primary Bile Acid Metabolism,3475,NAMED,DKXXSIJHWWVNMO-ISIKUUMTSA-N,OS(OC1C[C@]2([H])C(CC1)(C)[C@@H]3[C@@]([C@@](CC4)([H])[C@@](CC3)(C)[C@H]4[C@H](C)CCC(NCC(O)=O)=O)([H])[C@H](O)C2)(=O)=O,glycochenodeoxycholate 3-sulfate,glycochenodeoxycholate 3-sulfate,,"HMDB0002409,HMDB0002496,HMDB0002497","pubchem:21116917,21125002,11954205",,,,HMDB0002409 +100006642,209,52975,166126,Lipid,Secondary Bile Acid Metabolism,3541,NAMED,QJZCNFGUZPMYAX-WWZCPACMSA-N,OS(OC1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])C[C@H](O)[C@@]4(C)[C@]3(CC[C@@H]4[C@H](C)CCC(NCC(O)=O)=O)[H])([H])C1)(=O)=O,glycodeoxycholate 3-sulfate,glycodeoxycholate 3-sulfate,,,pubchem:101602538,,,,pubchem:101602538 +100006644,209,62889,220740,Lipid,Secondary Bile Acid Metabolism,3491,NAMED,UCVGCHGIKFWAGH-WQVRBXQRSA-N,C[C@@]12[C@@](CCC3C2C[C@H](O)[C@@]4(C)C3CC[C@@H]4[C@@H](CCC(NCCS(O)(=O)=O)=O)C)([H])C[C@H](OS(O)(=O)=O)CC1,taurodeoxycholic acid 3-sulfate,taurodeoxycholic acid 3-sulfate,,,,,,, +100006651,209,53026,166148,Xenobiotics,Food Component/Plant,5152,NAMED,VFMNSFWBDMRNLJ-UHFFFAOYSA-N,OC(CC1C(CCC)C1)=O,"trans-3,4-methyleneheptanoate","trans-3,4-methyleneheptanoate",,,,,,, +100006679,209,52747,166417,Amino Acid,Tyrosine Metabolism,191,NAMED,WVHAUDNUGBNUDZ-GOVZDWNOSA-N,O[C@H]1[C@H](OC2=CC=CC=C2)O[C@H](C(O)=O)[C@@H](O)[C@@H]1O,phenol glucuronide,phenol glucuronide,,HMDB0060014,pubchem:87235,chemspider:78692,,CAS:17685-05-1,HMDB0060014 +100006726,209,52608,166573,Lipid,Endocannabinoid,2183,NAMED,KQXDGUVSAAQARU-HZJYTTRNSA-N,CCCCC/C=C\C/C=C\CCCCCCCC(NCCO)=O,linoleoyl ethanolamide,linoleoyl ethanolamide,,HMDB0012252,pubchem:5283446,chemspider:4446566,,CAS:68171-52-8,HMDB0012252 +100006727,209,49616,161396,Xenobiotics,Drug - Cardiovascular,5705,NAMED,PZRHRDRVRGEVNW-UHFFFAOYSA-N,CC1=C(C2=CC=NC=C2)C=C(C#N)C(N1)=O,milrinone*,milrinone*,,HMDB0014380,pubchem:4197,,"kegg:C07224,D00417",,HMDB0014380 +100006745,400,52381,165221,Xenobiotics,Drug - Neurological,5835,NAMED,YESZIQBQBRDCJZ-OOJCLDBCSA-N,[O-][C@@H]1[C@@H](N2CCOCC2)C[C@@]3(C)[C@](CC[C@]4([H])[C@]3([H])CC[C@@]5(C)[C@@]4([H])C[C@H]([N+]6(CC=C)CCCC6)[C@@H]5OC(C)=O)([H])C1,rocuronium,rocuronium,,HMDB0014866,pubchem:441290,chemspider:8025583,kegg:C07556,CAS:143558-00-3,HMDB0014866 +100008903,402,52603,165331,Lipid,Phosphatidylcholine (PC),2360,NAMED,FVXDQWZBHIXIEJ-LNDKUQBDSA-N,CCCCC/C=C\C/C=C\CCCCCCCC(OC[C@@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O)=O,"1,2-dilinoleoyl-GPC (18:2/18:2)","1,2-dilinoleoyl-GPC (18:2/18:2)",,HMDB0008138,pubchem:5288075,chemspider:4450312,,CAS:998-06-1,HMDB0008138 +100008904,402,52438,164562,Lipid,Phosphatidylcholine (PC),2323,NAMED,ATHVAWFAEPLPPQ-VRDBWYNSSA-N,O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CCCCCCC/C=C\CCCCCCCC)=O,1-stearoyl-2-oleoyl-GPC (18:0/18:1),1-stearoyl-2-oleoyl-GPC (18:0/18:1),,HMDB0008038,pubchem:24778825,chemspider:24766704,,CAS:56421-10-4,HMDB0008038 +100008914,402,52462,165128,Lipid,Phosphatidylcholine (PC),2298,NAMED,IIZPXYDJLKNOIY-JXPKJXOSSA-N,CCCCCCCCCCCCCCCC(OC[C@@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O)=O,1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6),1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6),,HMDB0007982,pubchem:10747814,chemspider:8923140,kegg:C05208,CAS:35418-58-7,HMDB0007982 +100008915,402,52610,165342,Lipid,Phosphatidylcholine (PC),2304,NAMED,IESVDEZGAHUQJU-ZLBXKVHBSA-N,CCCCCCCCCCCCCCCC(OC[C@](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)([H])COP([O-])(OCC[N+](C)(C)C)=O)=O,1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6),1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6),,HMDB0007991,pubchem:6441886,chemspider:4946007,,CAS:59403-54-2,HMDB0007991 +100008916,402,52611,165343,Lipid,Phosphatidylcholine (PC),2340,NAMED,FAUYAENFVCNTAL-PFFNLMTBSA-N,O=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O[C@H](COC(CCCCCCCCCCCCCCCCC)=O)CO[P](OCC[N+](C)(C)C)([O-])=O,1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6),1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6),,HMDB0008057,pubchem:24778876,,,CAS:59403-52-0,HMDB0008057 +100008919,402,52614,165346,Lipid,Plasmalogen,2810,NAMED,XVYPOHCSLJZFED-QZEVRULJSA-N,[H][C@@](COP([O-])(OCC[NH3+])=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC,1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1),1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1),,HMDB0011375,pubchem:42607457,chemspider:24769260,,CAS:144371-68-6,HMDB0011375 +100008920,402,52615,165347,Lipid,Sphingomyelins,3119,NAMED,YMQZQHIESOAPQH-JXGHDCMNSA-N,O=C(N[C@@]([C@]([H])(O)/C=C/CCCCCCCCCCCCC)([H])COP([O-])(OCC[N+](C)(C)C)=O)CCCCCCCCCCCCCCCC,"sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)","sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)",,"HMDB0240620,HMDB0240609,HMDB0240622",pubchem:46891763,,,CAS:121999-64-2,HMDB0240620 +100008921,402,52616,165348,Lipid,Phosphatidylcholine (PC),2282,NAMED,PZNPLUBHRSSFHT-RRHRGVEJSA-N,O=C(CCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CCCCCCCCCCCCCCCCC)=O,1-palmitoyl-2-stearoyl-GPC (16:0/18:0),1-palmitoyl-2-stearoyl-GPC (16:0/18:0),,HMDB0007970,pubchem:24778686,chemspider:24766643,kegg:C03889,CAS:59403-51-9,HMDB0007970 +100008928,305,52281,164309,Amino Acid,Glutathione Metabolism,582,NAMED,AFENDNXGAFYKQO-UHFFFAOYSA-N,CCC(O)C(O)=O,2-hydroxybutyrate/2-hydroxyisobutyrate,2-hydroxybutyrate/2-hydroxyisobutyrate,,"HMDB0000729,HMDB00008","pubchem:440864,4277439",,"kegg:C21297,C05984",,HMDB0000729 +100008929,209,52282,164310,Energy,TCA Cycle,1461,NAMED,YNOXCRMFGMSKIJ-UHFFFAOYSA-N,CC(C(O)=O)C(C(O)=O)(O)CC(O)=O,2-methylcitrate/homocitrate,2-methylcitrate/homocitrate,,"HMDB0003518,HMDB0000379","pubchem:439459,515",,kegg:C01251,,HMDB0003518 +100008930,209,52285,164313,Lipid,Long Chain Monounsaturated Fatty Acid,1534,NAMED,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,OC(CCCCCCC/C=C\CCCCCCCC)=O,oleate/vaccenate (18:1),oleate/vaccenate (18:1),,"HMDB0003231,HMDB0000573,HMDB0240219,HMDB0000207","pubchem:5282761,637517,5281127,445639",,"kegg:C21944,C08367,C01712,C00712",,HMDB0003231 +100008931,209,52749,166419,Amino Acid,Tryptophan Metabolism,323,NAMED,KUYNOZVWCFXSNE-BYNIDDHOSA-N,O[C@H]([C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1C(O)=O)OC2=CNC3=C2C=CC=C3,indoxyl glucuronide,indoxyl glucuronide,,HMDB0010319,pubchem:2733785,chemspider:2015556,,CAS:35804-66-1,HMDB0010319 +100008933,209,52938,166054,Lipid,"Fatty Acid, Monohydroxy",1990,NAMED,POMQYTSPMKEQNB-UHFFFAOYSA-N,OC(CC(O)CCCCCCCCCCCCCCC)=O,3-hydroxystearate,3-hydroxystearate,,HMDB10737,pubchem:5282907,chemspider:4446034,,CAS:45261-96-9,HMDB10737 +100008934,209,52916,166016,Lipid,"Fatty Acid, Monohydroxy",1967,NAMED,YDZIJQXINJLRLL-UHFFFAOYSA-N,OC(C(O)CCCCCCCCCC)=O,2-hydroxylaurate,2-hydroxylaurate,,,pubchem:97783,chemspider:88259,,CAS:2984-55-6,pubchem:97783 +100008941,402,52960,166298,Xenobiotics,Drug - Psychoactive,5894,NAMED,CEUORZQYGODEFX-UHFFFAOYSA-N,ClC1=CC=CC(N2CCN(CCCCOC3=CC=C(CCC(N4)=O)C4=C3)CC2)=C1Cl,aripiprazole,aripiprazole,,HMDB0005042,pubchem:60795,chemspider:54790,kegg:C12564,CAS:129722-12-9,HMDB0005042 +100008943,209,52913,166010,Xenobiotics,Drug - Neurological,5847,NAMED,AYXYPKUFHZROOJ-UHFFFAOYSA-N,CC(C)CC(CN)CC(O)=O,pregabalin,pregabalin,,HMDB0014375,pubchem:5486971,chemspider:3902475,,CAS:148553-50-8,HMDB0014375 +100008948,402,52949,166278,Xenobiotics,Drug - Cardiovascular,5702,NAMED,GBXSMTUPTTWBMN-UHFFFAOYSA-N,CC(C(N1C(C(O)=O)CCC1)=O)NC(C(OCC)=O)CCC2=CC=CC=C2,enalapril,enalapril,,HMDB0014722,pubchem:5388962,chemspider:3109,"kegg:C06977,D03769,DG00335",CAS:75847-73-3,HMDB0014722 +100008950,209,52958,166094,Xenobiotics,Drug - Cardiovascular,5666,NAMED,KGFYHTZWPPHNLQ-UHFFFAOYSA-N,O=C1N(C2=CC=C(N3CC(CNC(C4=CC=C(Cl)S4)=O)OC3=O)C=C2)CCOC1,rivaroxaban,rivaroxaban,,,pubchem:9875401,chemspider:4938307,,CAS:366789-02-8,pubchem:9875401 +100008952,209,52431,164555,Lipid,Monoacylglycerol,2853,NAMED,KVYUBFKSKZWZSV-BQYQJAHWSA-N,CCCCCC/C=C/CCCCCCCC(OCC(O)CO)=O,1-palmitoleoylglycerol (16:1)*,1-palmitoleoylglycerol (16:1)*,,HMDB0011565,,,,,HMDB0011565 +100008954,402,52434,164558,Lipid,Dihydrosphingomyelins,3100,NAMED,QHZIGNLCLJPLCU-QPPIDDCLSA-N,[H][C@](NC(CCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])CCCCCCCCCCCCCCC,palmitoyl dihydrosphingomyelin (d18:0/16:0)*,palmitoyl dihydrosphingomyelin (d18:0/16:0)*,,HMDB0010168,pubchem:9939965,chemspider:8115586,,,HMDB0010168 +100008955,402,52436,164560,Lipid,Sphingomyelins,3108,NAMED,SXZWBNWTCVLZJN-NMIJJABPSA-N,[H][C@](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])/C=C/CCCCCCCCCCCCC,tricosanoyl sphingomyelin (d18:1/23:0)*,tricosanoyl sphingomyelin (d18:1/23:0)*,,HMDB0012105,,,,,HMDB0012105 +100008956,402,52435,164559,Lipid,Sphingomyelins,3129,NAMED,JBDGKEXQKCCQFK-JWQIMADESA-N,[H][C@](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])/C=C/CCCCCCCC/C=C\CCC,"sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)*","sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)*",,"HMDB0240634,HMDB0011696,HMDB0240614",pubchem:134757653,,,,HMDB0240634 +100008957,402,52437,164561,Lipid,Sphingomyelins,3131,NAMED,TXFLWJQVQCDUDZ-BRUGZULGSA-N,[H][C@](NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])/C=C/CCCCCCCC/C=C\CCC,"sphingomyelin (d18:2/24:1, d18:1/24:2)*","sphingomyelin (d18:2/24:1, d18:1/24:2)*",,"HMDB0240636,HMDB0240615",pubchem:85336023,,,,HMDB0240636 +100008962,209,52948,166074,Xenobiotics,Drug - Antibiotic,5458,NAMED,LSQZJLSUYDQPKJ-UHFFFAOYSA-N,O=C1C(NC(C(N)C2=CC=C(O)C=C2)=O)C3N1C(C(O)=O)C(C)(C)S3,amoxicillin,amoxicillin,,HMDB0015193,pubchem:33613,chemspider:2086,"kegg:DG00520,C06827,D00229",CAS:26787-78-0,HMDB0015193 +100008963,402,52966,166310,Xenobiotics,Drug - Antibiotic,5475,NAMED,MQTOSJVFKKJCRP-UHFFFAOYSA-N,CC(CC(C)(O)C(OC1OC(C)CC(N(C)C)C1O)C(C)C(OC2OC(C)C(O)C(C)(OC)C2)C3C)CN(C)C(C)C(O)C(O)(C)C(CC)OC3=O,azithromycin,azithromycin,,HMDB0014352,pubchem:447043,chemspider:2182,"kegg:DG00606,D06390,C06838",CAS:83905-01-5,HMDB0014352 +100008973,402,53001,166336,Xenobiotics,Drug - Other,5968,NAMED,FBOUYBDGKBSUES-HMTLIYDFSA-N,O=C(O[C@H]1C[N@]2CC[C@@H]1CC2)N3CCC4=CC=CC=C4C3C5=CC=CC=C5,solifenacin,solifenacin,,,pubchem:154059,chemspider:8060993,,CAS:180468-39-7,pubchem:154059 +100008974,209,52950,166078,Xenobiotics,Drug - Cardiovascular,5707,NAMED,WOXKDUGGOYFFRN-UHFFFAOYSA-N,O=C(CN1C)N2C(C3=CC=C(OCO4)C4=C3)C5=C(C(C=CC=C6)=C6N5)CC2C1=O,tadalafil,tadalafil,,HMDB0014958,pubchem:110635,chemspider:3875386,,CAS:171596-29-5,HMDB0014958 +100008976,402,52446,165108,Lipid,Phosphatidylethanolamine (PE),2430,NAMED,YDTWOEYVDRKKCR-KNERPIHHSA-N,O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O,1-stearoyl-2-linoleoyl-GPE (18:0/18:2)*,1-stearoyl-2-linoleoyl-GPE (18:0/18:2)*,,HMDB0008994,pubchem:9546749,chemspider:7825699,,,HMDB0008994 +100008977,402,52447,165110,Lipid,Phosphatidylethanolamine (PE),2439,NAMED,ANRKEHNWXKCXDB-BHFWLYLHSA-N,O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O,1-stearoyl-2-arachidonoyl-GPE (18:0/20:4),1-stearoyl-2-arachidonoyl-GPE (18:0/20:4),,HMDB0009003,pubchem:5289133,chemspider:4451158,kegg:C05210,,HMDB0009003 +100008980,402,52452,165115,Lipid,Phosphatidylcholine (PC),2326,NAMED,FORFDCPQKJHEBF-JEFUZMEDSA-N,CCCCCCCCCCCCCCCCCC(OCC(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O)=O,1-stearoyl-2-linoleoyl-GPC (18:0/18:2)*,1-stearoyl-2-linoleoyl-GPC (18:0/18:2)*,,HMDB0008039,pubchem:6441487,,,,HMDB0008039 +100008984,402,52470,165143,Lipid,Phosphatidylcholine (PC),2280,NAMED,QIBZFHLFHCIUOT-HTXNQAPBSA-N,CCCCCCCCCCCCCCCC(OCC(OC(CCCCCCC/C=C/CCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O)=O,1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*,1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*,,HMDB0007969,pubchem:6443788,,,,HMDB0007969 +100008985,402,52454,165119,Lipid,Phosphatidylcholine (PC),2294,NAMED,SRIGHEHXEGELQJ-YYQUKWHJSA-N,CCCCCCCCCCCCCCCC(OC[C@@H](OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O)=O,1-palmitoyl-2-dihomo-linolenoyl-GPC (16:0/20:3n3 or 6)*,1-palmitoyl-2-dihomo-linolenoyl-GPC (16:0/20:3n3 or 6)*,,,,,,, +100008990,402,52464,165131,Lipid,Phosphatidylethanolamine (PE),2417,NAMED,DRIVXEVMDWCWLI-CAQMIEAISA-N,O=C(CCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O,1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)*,1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)*,,HMDB0005323,pubchem:9546800,chemspider:7825750,kegg:C05210,,HMDB0005323 +100008991,402,52465,165133,Lipid,Phosphatidylethanolamine (PE),2419,NAMED,MPWUZHVZZKSTPV-MADBQMNMSA-N,O=C(CCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O,1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)*,1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)*,,HMDB0008946,pubchem:9546799,chemspider:7825749,,,HMDB0008946 +100008992,402,52466,165134,Lipid,Phosphatidylethanolamine (PE),2443,NAMED,XYYHNDVKALDFHQ-OXHZBIAZSA-N,O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O,1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)*,1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)*,,HMDB0009012,pubchem:9546798,chemspider:7825748,,,HMDB0009012 +100008993,402,52467,208085,Lipid,Phosphatidylinositol (PI),2540,NAMED,KIQYUSYSJTUGFZ-LSLODQAYSA-N,O=C(CCCCCCCCCCCCCCC)OC[C@@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COP(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)(O)=O,1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)*,1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)*,,HMDB0009789,,chemspider:24767674,,,HMDB0009789 +100008994,402,52468,208084,Lipid,Phosphatidylinositol (PI),2544,NAMED,KZVRAFHIKMDULK-HAVSRZFESA-N,O=C(CCCCCCCCCCCCCCCCC)OC[C@@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COP(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)(O)=O,1-stearoyl-2-linoleoyl-GPI (18:0/18:2),1-stearoyl-2-linoleoyl-GPI (18:0/18:2),,HMDB0009809,,chemspider:24767694,,,HMDB0009809 +100008998,402,52473,165151,Cofactors and Vitamins,Tocopherol Metabolism,4383,NAMED,QUEDXNHFTDJVIY-DQCZWYHMSA-N,CC1=C(C(CC2)=CC(O)=C1C)O[C@@]2(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C,gamma-tocopherol/beta-tocopherol,gamma-tocopherol/beta-tocopherol,,"HMDB0006335,HMDB0001492",,,"kegg:C14152,C02483",,HMDB0006335 +100008999,402,52475,165154,Lipid,Plasmalogen,2819,NAMED,URPXXNCTXCOATD-FXMFQVEGSA-N,[H][C@](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(OCCN)(O)=O)CO/C=C\CCCCCCCCCCCCCCCC,1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4)*,1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4)*,,HMDB0005779,pubchem:9547058,chemspider:7826008,,,HMDB0005779 +100009002,402,52673,165435,Lipid,Plasmalogen,2805,NAMED,UUYSKERSKRMYME-MAIXUNBTSA-N,[H][C@](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(OCCN)(O)=O)CO/C=C\CCCCCCCCCCCCCC,1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)*,1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)*,,HMDB0011352,pubchem:52925126,chemspider:24769238,,,HMDB0011352 +100009005,402,52477,165158,Lipid,Plasmalogen,2801,NAMED,ZVVYJAAMWXATNY-PRWZWGSOSA-N,[H][C@](OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(OCCN)(O)=O)CO/C=C\CCCCCCCCCCCCCC,1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)*,1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)*,,HMDB0011342,pubchem:52925128,chemspider:24769228,,,HMDB0011342 +100009007,402,52478,165160,Lipid,Plasmalogen,2807,NAMED,CRBBMHQTIAELIS-KQBBALDBSA-N,[H][C@](OC(CCCCCCC/C=C\CCCCCCCC)=O)(CO[P-](OCC[N+](C)(C)C)([O])=O)CO/C=C\CCCCCCCCCCCCCC,1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)*,1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)*,,HMDB0007996,pubchem:34779384,,,,HMDB0007996 +100009009,402,52682,165449,Lipid,Plasmalogen,2815,NAMED,QLEHHUPUHJPURI-PWYDUFMYSA-N,[H][C@](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)CO/C=C\CCCCCCCCCCCCCC,1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)*,1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)*,,HMDB0011211,pubchem:24779386,chemspider:24767486,,,HMDB0011211 +100009014,402,52689,165459,Lipid,Plasmalogen,2814,NAMED,IOYKZPNDXIIXLN-LOQSCQKMSA-N,[H][C@](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)CO/C=C\CCCCCCCCCCCCCC,1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20:4)*,1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20:4)*,,HMDB0011220,,chemspider:24767495,,,HMDB0011220 +100009025,402,52495,165187,Lipid,Sphingomyelins,3125,NAMED,YXSZOBWVQJIWNE-QVDCKBILSA-N,[H][C@](NC(CCCCCCCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])/C=C/CCCCCCCCCCCCC,"sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)*","sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)*",,"HMDB0240619,HMDB0240611,HMDB0240621",,,,,HMDB0240619 +100009026,402,57331,210829,Lipid,Dihydrosphingomyelins,3101,NAMED,FONAXCRWZQFJHY-JCGOJSMZSA-N,[H][C@](NC(CCCCCCCCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])CCCCCCCCCCCCCCC,behenoyl dihydrosphingomyelin (d18:0/22:0)*,behenoyl dihydrosphingomyelin (d18:0/22:0)*,,HMDB0012091,pubchem:44260132,chemspider:24846880,,,HMDB0012091 +100009027,402,57473,211136,Lipid,Dihydrosphingomyelins,3102,NAMED,JCELSEVNSMXGKA-IOLBBIBUSA-N,[H][C@](NC(CCCCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])CCCCCCCCCCCCCCC,"sphingomyelin (d18:0/18:0, d19:0/17:0)*","sphingomyelin (d18:0/18:0, d19:0/17:0)*",,HMDB0012087,pubchem:44260130,chemspider:24846878,,,HMDB0012087 +100009028,402,52604,165334,Lipid,Dihydroceramides,3010,NAMED,GCGTXOVNNFGTPQ-JHOUSYSJSA-N,[H][C@](NC(CCCCCCCCCCCCCCC)=O)(CO)[C@@](O)([H])CCCCCCCCCCCCCCC,N-palmitoyl-sphinganine (d18:0/16:0),N-palmitoyl-sphinganine (d18:0/16:0),,HMDB11760,pubchem:5283572,chemspider:4446685,,CAS:5966-29-0,HMDB11760 +100009030,402,53010,166340,Lipid,Lactosylceramides (LCER),3088,NAMED,HLIJNIKSBCIDGO-QKLMXXKVSA-N,O=C(CCCCCCCCCCCCCCC)N[C@@]([C@]([H])(O)/C=C/CCCCCCCCCCCCC)([H])CO[C@H](O1)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H](O2)[C@H](O)[C@@H](O)[C@H]([C@H]2CO)O,lactosyl-N-palmitoyl-sphingosine (d18:1/16:0),lactosyl-N-palmitoyl-sphingosine (d18:1/16:0),,HMDB0006750,pubchem:53477895,,,CAS:4201-62-1,HMDB0006750 +100009034,402,54745,207413,Xenobiotics,Drug - Respiratory,5935,NAMED,ZKLPARSLTMPFCP-UHFFFAOYSA-N,ClC1=CC=C(C=C1)C(C2=CC=CC=C2)N3CCN(CCOCC(O)=O)CC3,cetirizine,cetirizine,,HMDB0005032,pubchem:2678,chemspider:2577,kegg:C07778,CAS:83881-51-0,HMDB0005032 +100009038,402,57365,210891,Lipid,Dihydrosphingomyelins,3099,NAMED,MJAFYELZQYPMQG-MPQUPPDSSA-N,[H][C@](NC(CCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])CCCCCCCCCCCCCCC,myristoyl dihydrosphingomyelin (d18:0/14:0)*,myristoyl dihydrosphingomyelin (d18:0/14:0)*,,HMDB0012085,pubchem:44260138,chemspider:24846886,,,HMDB0012085 +100009042,209,52914,166012,Amino Acid,Tryptophan Metabolism,320,NAMED,YJRFFCVUYDRNTR-UHFFFAOYSA-N,OS(OC1=CC=C2C(C=CN2)=C1)(=O)=O,5-hydroxyindole sulfate,5-hydroxyindole sulfate,,,,,,, +100009045,209,52925,166034,Peptide,Acetylated Peptides,1186,NAMED,PTSRBZOZSRJCKX-JTQLQIEISA-N,O=C(N[C@H](C(O)=O)CCC(O)=O)CC1=CC=CC=C1,phenylacetylglutamate,phenylacetylglutamate,,HMDB0059772,pubchem:11579826,chemspider:9754592,,,HMDB0059772 +100009066,402,52669,208075,Lipid,Phosphatidylinositol (PI),2535,NAMED,PDLAMJKMOKWLAJ-KTBSNPQYSA-N,O=C(CCCCCCCCCCCCCCC)OC[C@@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COP(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)(O)=O,1-palmitoyl-2-oleoyl-GPI (16:0/18:1)*,1-palmitoyl-2-oleoyl-GPI (16:0/18:1)*,,HMDB0009783,pubchem:71296232,chemspider:24767668,,,HMDB0009783 +100009069,402,52677,165443,Lipid,Plasmalogen,2802,NAMED,LJVXDBWIBQQKFU-CCJYEBHUSA-N,[H][C@](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(OCCN)(O)=O)CO/C=C\CCCCCCCCCCCCCC,1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)*,1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)*,,HMDB0011343,pubchem:52925127,chemspider:24769229,,,HMDB0011343 +100009078,402,52687,165457,Lipid,Phosphatidylethanolamine (PE),2445,NAMED,GKAFCSRKMWFPSJ-RJXNKANHSA-N,O=C(CCCCCCC/C=C\CCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O,1-oleoyl-2-linoleoyl-GPE (18:1/18:2)*,1-oleoyl-2-linoleoyl-GPE (18:1/18:2)*,,HMDB0005349,pubchem:9546753,chemspider:7825703,,,HMDB0005349 +100009130,402,52697,165470,Lipid,Phosphatidylcholine (PC),2359,NAMED,FPEVDFOXMCHLKL-KFDYCXSYSA-N,O=C(CCCCCCC/C=C\CCCCCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O,1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)*,1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)*,,HMDB0008123,pubchem:24778955,chemspider:24766785,,,HMDB0008123 +100009131,402,52710,165488,Lipid,Phosphatidylcholine (PC),2366,NAMED,ZZSZQATYGVHNLZ-PUMLCSCDSA-N,O=C(CCCCCCC/C=C\C/C=C\CCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O,1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)*,1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)*,,HMDB0008147,pubchem:24778979,chemspider:24766809,kegg:C05208,,HMDB0008147 +100009139,402,53195,166625,Lipid,Phosphatidylcholine (PC),2267,NAMED,SRQSAJRUMDQMMS-NLDJLLEISA-N,O=C(CCCCCCCCCCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O,1-myristoyl-2-arachidonoyl-GPC (14:0/20:4)*,1-myristoyl-2-arachidonoyl-GPC (14:0/20:4)*,,HMDB0007883,pubchem:24778634,chemspider:24766559,,,HMDB0007883 +100009160,402,52713,165492,Lipid,Plasmalogen,2804,NAMED,FZMYLOBGNYZPQO-QLSONYGBSA-N,[H][C@](OC(CCCCCCC/C=C\CCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)CO/C=C\CCCCCCCCCCCCCC,1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16:1)*,1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16:1)*,,HMDB0011207,pubchem:52923882,chemspider:24767482,,,HMDB0011207 +100009162,402,52716,165495,Lipid,Plasmalogen,2803,NAMED,PEWXKAOBUSBJLD-MCBGMKGZSA-N,[H][C@](OC(CCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)CO/C=C\CCCCCCCCCCCCCC,1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)*,1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)*,,HMDB0011206,pubchem:11146967,chemspider:9322076,,,HMDB0011206 +100009181,402,52726,210892,Lipid,Phosphatidylinositol (PI),2543,NAMED,YOBFISPJJWPPTK-BAAZTTAESA-N,O=C(CCCCCCCCCCCCCCCCC)OC[C@@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COP(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)(O)=O,1-stearoyl-2-oleoyl-GPI (18:0/18:1)*,1-stearoyl-2-oleoyl-GPI (18:0/18:1)*,,HMDB0240667,,,,,HMDB0240667 +100009204,402,57341,210842,Lipid,Phosphatidylethanolamine (PE),2405,NAMED,SLKDGVPOSSLUAI-PGUFJCEWSA-N,O=C(CCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCCCCCCCCCCCCCC)=O,"1,2-dipalmitoyl-GPE (16:0/16:0)*","1,2-dipalmitoyl-GPE (16:0/16:0)*",,HMDB0008923,pubchem:445468,chemspider:393103,,,HMDB0008923 +100009205,402,57388,210931,Lipid,Phosphatidylethanolamine (PE),2408,NAMED,RPJZYOHZALDGKI-DIPNUNPCSA-N,O=C(CCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCCCCCCCCCCCCCCCC)=O,1-palmitoyl-2-stearoyl-GPE (16:0/18:0)*,1-palmitoyl-2-stearoyl-GPE (16:0/18:0)*,,HMDB08925,pubchem:5326793,chemspider:4484107,,,HMDB08925 +100009217,402,53174,166599,Lipid,Phosphatidylethanolamine (PE),2453,NAMED,SSCDRSKJTAQNNB-DWEQTYCFSA-N,O=C(CCCCCCC/C=C\C/C=C\CCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O,"1,2-dilinoleoyl-GPE (18:2/18:2)*","1,2-dilinoleoyl-GPE (18:2/18:2)*",,HMDB0009093,pubchem:9546812,chemspider:7825762,,,HMDB0009093 +100009219,402,55041,210837,Lipid,Phosphatidylethanolamine (PE),2448,NAMED,PECSWFQRRFRZPW-BHPGJWMBSA-N,O=C(CCCCCCC/C=C\CCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O,1-oleoyl-2-arachidonoyl-GPE (18:1/20:4)*,1-oleoyl-2-arachidonoyl-GPE (18:1/20:4)*,,HMDB0009069,pubchem:348281223,chemspider:24768534,,,HMDB0009069 +100009225,402,52748,165539,Lipid,Plasmalogen,2811,NAMED,XVXISDREVDGQPX-PISDLAQISA-N,[H][C@](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(OCCN)(O)=O)CO/C=C\CCCCCCCCCCCCCCCC,1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)*,1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)*,,HMDB0011376,,chemspider:24769261,,,HMDB0011376 +100009227,209,54885,207774,Lipid,Lysophospholipid,2716,NAMED,VEEHTGYBVMTAAF-RFFZIGDUSA-N,[H][C@@](CO)(O)COP(OC[C@]([H])(O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(O)=O,1-linoleoyl-GPG (18:2)*,1-linoleoyl-GPG (18:2)*,,HMDB0240600,,,,,HMDB0240600 +100009232,400,53231,179281,Xenobiotics,Chemical,6240,NAMED,DZLNHFMRPBPULJ-VKHMYHEASA-N,O=C(O)[C@]1(NCSC1)[H],thioproline,thioproline,,HMDB0062164,pubchem:93176,chemspider:84120,,CAS:34592-47-4,HMDB0062164 +100009233,402,52944,166270,Lipid,Fatty Acid Metabolism (Acyl Choline),1944,NAMED,UFQZDKMTMXCDBP-UHFFFAOYSA-N,C[N+](C)(C)CCOC(CCCCCCCCCCCCCC[CH2-])=O,palmitoylcholine,palmitoylcholine,,HMDB0240592,pubchem:151731,chemspider:133731,,,HMDB0240592 +100009241,209,54736,207593,Peptide,Acetylated Peptides,1194,NAMED,OZQCZEAFOVHVSC-UHFFFAOYSA-N,CSCCC(NC(CC1=CC=CC=C1)=O)C(O)=O,phenylacetylmethionine,phenylacetylmethionine,,,,chemspider:11427585,,,chemspider:11427585 +100009246,400,53229,179277,Amino Acid,"Glycine, Serine and Threonine Metabolism",16,NAMED,CDUUKBXTEOFITR-UHFFFAOYSA-N,OCC(N)(C)C(O)=O,2-methylserine,2-methylserine,,,pubchem:94309,chemspider:85112,kegg:C02115,,pubchem:94309 +100009252,209,54742,207599,Xenobiotics,"Drug - Antiinflammatory, Immunosuppressant",5592,NAMED,OIGNJSKKLXVSLS-VWUMJDOOSA-N,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(C=C[C@]34C)=O)[C@@H]1CC[C@]2(O)C(CO)=O,prednisolone,prednisolone,,HMDB0014998,pubchem:5755,chemspider:5552,"kegg:D00472,C07369",,HMDB0014998 +100009253,209,54800,207693,Xenobiotics,"Drug - Antiinflammatory, Immunosuppressant",5584,NAMED,HPNSFSBZBAHARI-RUDMXATFSA-N,Cc1c(OC)c(C/C=C(CCC(O)=O)\C)c(O)c2c1COC2=O,mycophenolic acid,mycophenolic acid,,HMDB0015159,pubchem:446541,chemspider:393865,kegg:C20380,CAS:24280-93-1,HMDB0015159 +100009254,305,54792,207395,Xenobiotics,"Drug - Antiinflammatory, Immunosuppressant",5585,NAMED,BYFGTSAYQQIUCN-HGIHDBQLSA-N,O[C@H]([C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1C(O)=O)OC(C(C2=O)=C(CO2)C(C)=C3OC)=C3C/C=C(C)/CCC(O)=O,mycophenolic acid glucuronide,mycophenolic acid glucuronide,,HMDB0060634,pubchem:6442661,chemspider:4946725,,,HMDB0060634 +100009259,209,52977,166130,Lipid,Primary Bile Acid Metabolism,3476,NAMED,BWWWIHHYPYDOJQ-ICKMJTCPSA-N,O[C@H]1CC2[C@]3(CC[C@H](CC3C[C@H](C2C4CCC([C@@]14C)[C@@H](CCC(NCC(O)=O)=O)C)O)OC5C(C(C(C(O5)C(O)=O)O)O)O)C,glycocholate glucuronide (1),glycocholate glucuronide (1),,,pubchem:44263357,,,,pubchem:44263357 +100009264,209,52983,166140,Lipid,Primary Bile Acid Metabolism,3473,NAMED,ABFZMYIIUREPLL-ASWJIRIHSA-N,O[C@H]1[C@@]2([C@@]([H])([C@]3(CC[C@H](C[C@]3(C1)[H])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(O)=O)O)O)O)C)CC[C@]5([C@]2(CC[C@@H]5[C@@H](CCC(NCC(O)=O)=O)C)[H])C)[H],glycochenodeoxycholate glucuronide (1),glycochenodeoxycholate glucuronide (1),,HMDB0002579,pubchem:44263370,,,,HMDB0002579 +100009271,400,52984,166220,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)",1921,NAMED,UEFRDQSMQXDWTO-UHFFFAOYSA-N,CC(O)CC(OC(C[N+](C)(C)C)CC([O-])=O)=O,(S)-3-hydroxybutyrylcarnitine,(S)-3-hydroxybutyrylcarnitine,,HMDB0013127,pubchem:71464477,,,,HMDB0013127 +100009272,402,53013,166346,Lipid,Hexosylceramides (HCER),3058,NAMED,VJLLLMIZEJJZTE-NNTBDIJYSA-N,[H][C@](O)([C@@](NC(CCCCCCCCCCCCCCC)=O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[H])/C=C/CCCCCCCCCCCCC,glycosyl-N-palmitoyl-sphingosine (d18:1/16:0),glycosyl-N-palmitoyl-sphingosine (d18:1/16:0),,,,,,, +100009275,400,53031,166248,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",411,NAMED,GFWWWKVGRZVWDS-UHFFFAOYSA-N,[O-]C(CC(C[N+](C)(C)C)OC(CC(C(O)=O)C)=O)=O,methylsuccinoylcarnitine,methylsuccinoylcarnitine,,,,,,, +100009326,209,53243,179153,Amino Acid,Tyrosine Metabolism,237,NAMED,ICPYZFZFSLTYID-GOVZDWNOSA-N,O[C@H]([C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1C(O)=O)OC(C=CC=C2)=C2O,catechol glucuronide,catechol glucuronide,,HMDB0240490,pubchem:75124209,,,,HMDB0240490 +100009327,209,53240,179147,Xenobiotics,Drug - Antibiotic,5493,NAMED,JLKIGFTWXXRPMT-UHFFFAOYSA-N,O=S(NC1=NOC(C)=C1)(C(C=C2)=CC=C2N)=O,sulfamethoxazole,sulfamethoxazole,,HMDB0015150,pubchem:5329,chemspider:5138,kegg:D00447,,HMDB0015150 +100009328,209,54795,207689,Xenobiotics,Food Component/Plant,5160,NAMED,ZXQZXWJQZQBNQK-UHFFFAOYSA-N,OS(OC1=C(C)OC(C)C1=O)(=O)=O,furaneol sulfate,furaneol sulfate,,,pubchem:59815364,,,,pubchem:59815364 +100009329,305,63590,222872,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,4349,NAMED,SKKZOYBAANIUOV-ZAFYKAAXSA-N,O[C@@H](CO)[C@@](C1=O)([H])OC(O)=C1OS(O)(=O)=O,ascorbic acid 2-sulfate,ascorbic acid 2-sulfate,,HMDB0060649,pubchem:54676864,chemspider:77998,,,HMDB0060649 +100009331,402,53260,179345,Lipid,Fatty Acid Metabolism (Acyl Choline),1945,NAMED,GFSSJDJAEKYAGX-UHFFFAOYSA-N,O=C(CCCCCCC/[C-]=C/CCCCCCCC)OCC[N+](C)(C)C,oleoylcholine,oleoylcholine,,HMDB0240596,pubchem:59040790,,,,HMDB0240596 +100009332,402,53261,179347,Lipid,Fatty Acid Metabolism (Acyl Choline),1953,NAMED,XUWOVXDQNYUPNL-WYTUUNCASA-N,O=C(CCC/[C-]=C/C/C=C/C/C=C/C/C=C/CCCCC)OCC[N+](C)(C)C,arachidonoylcholine,arachidonoylcholine,,HMDB0240583,pubchem:122198216,,,,HMDB0240583 +100009333,402,53263,179351,Lipid,Fatty Acid Metabolism (Acyl Choline),1952,NAMED,OKLWSURGMYZXCS-GUTOPQIJSA-N,O=C(CC/C=[C-]/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)OCC[N+](C)(C)C,docosahexaenoylcholine,docosahexaenoylcholine,,HMDB0240647,,,,,HMDB0240647 +100009334,402,53257,179341,Lipid,Fatty Acid Metabolism (Acyl Choline),1946,NAMED,CLIZBTUFRKKPFA-UHFFFAOYSA-N,O=C(CCCCCCC/[C-]=C/CCCCCC)OCC[N+](C)(C)C,palmitoloelycholine,palmitoloelycholine,,HMDB0013208,,,,,HMDB0013208 +100009335,402,53262,179349,Lipid,Fatty Acid Metabolism (Acyl Choline),1948,NAMED,FRBBZHFNTVMXIH-OKLKQMLOSA-N,O=C(CCCCCC/C=[C-]/C/C=C/C/C=C/CCCCC)OCC[N+](C)(C)C,dihomo-linolenoyl-choline,dihomo-linolenoyl-choline,,HMDB0240646,,,,,HMDB0240646 +100009336,402,53258,179343,Lipid,Fatty Acid Metabolism (Acyl Choline),1954,NAMED,AVBRNEQAXKXDAZ-CGRWFSSPSA-N,O=C(CCC/[C-]=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)OCC[N+](C)(C)C,eicosapentaenoylcholine,eicosapentaenoylcholine,,,,,,,HMDB0240649 +100009337,305,53254,179431,Xenobiotics,Food Component/Plant,5204,NAMED,SNVAIAITQIIEMQ-DUXPYHPUSA-N,OS(OC1=CC=C(C=C1O)/C=C/C(O)=O)(=O)=O,caffeic acid sulfate,caffeic acid sulfate,,HMDB0041708,pubchem:21668705,chemspider:30777608,,,HMDB0041708 +100009343,402,53176,166602,Lipid,Phosphatidylcholine (PC),2361,NAMED,HZGAVPNEGHQJID-UNBCHYIMSA-N,O=C(CCCCCCC/C=C\C/C=C\CCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O,1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)*,1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)*,,HMDB0008141,pubchem:52922731,chemspider:24766802,,,HMDB0008141 +100009345,402,53180,166609,Lipid,Phosphatidylcholine (PC),2311,NAMED,MMUCLZZSNHBNFL-KBTBXKTRSA-N,O=C(CCCCCCC/C=C\CCCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O,1-palmitoleoyl-2-linolenoyl-GPC (16:1/18:3)*,1-palmitoleoyl-2-linolenoyl-GPC (16:1/18:3)*,,HMDB0008008,pubchem:52922452,chemspider:24766677,,,HMDB0008008 +100009389,209,54787,207675,Xenobiotics,Drug - Cardiovascular,5704,NAMED,RLAWWYSOJDYHDC-UHFFFAOYSA-N,O=C(O)C(NC(CCCCN)C(N1C(C(O)=O)CCC1)=O)CCC2=CC=CC=C2,lisinopril,lisinopril,,HMDB0001938,pubchem:5362119,chemspider:3800,"kegg:DG00336,D00362",CAS:76547-98-3,HMDB0001938 +100009390,400,54762,207493,Xenobiotics,Drug - Neurological,5831,NAMED,PYZRQGJRPPTADH-UHFFFAOYSA-N,NC1=NN=C(C2=C(Cl)C(Cl)=CC=C2)C(N)=N1,lamotrigine,lamotrigine,,HMDB0014695,pubchem:3878,chemspider:3741,kegg:D00354,,HMDB0014695 +100009394,209,57652,212703,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1567,NAMED,WPJGPAAPSBVXNU-HZJYTTRNSA-N,CCCCC/C=C\C/C=C\CCCCCC(O)=O,hexadecadienoate (16:2n6),hexadecadienoate (16:2n6),,HMDB0000477,pubchem:13932172,chemspider:13628094,,CAS:28290-73-5,HMDB0000477 +100009406,402,53223,178791,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1886,NAMED,JFAGPSOZZSTLRF-KHPPLWFESA-N,O=C(OC(CC([O-])=O)C[N+](C)(C)C)CCCCCCC/C=C\CCCCCC,palmitoleoylcarnitine (C16:1)*,palmitoleoylcarnitine (C16:1)*,,HMDB0013207,pubchem:71464547,chemspider:28639183,,,HMDB0013207 +100009407,400,53224,178792,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)",1915,NAMED,NTBUXPPQHCFLOM-UHFFFAOYSA-N,[O-]C(CC(C[N+](C)(C)C)OC(CCCCCC(O)=O)=O)=O,pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC),pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC),,,,,,, +100009413,209,57585,212142,Xenobiotics,Chemical,6239,NAMED,QCXJEYYXVJIFCE-UHFFFAOYSA-N,CC(NC1=CC=C(C(O)=O)C=C1)=O,4-acetamidobenzoate,4-acetamidobenzoate,,,pubchem:6918889,chemspider:18177,kegg:D03836,CAS:556-08-1,pubchem:6918889 +100010863,209,54917,208304,Amino Acid,Tryptophan Metabolism,306,NAMED,WPZHLFMFBBIAFZ-UHFFFAOYSA-N,O=C(NCC(O)=O)CCC1=CNC2=C1C=CC=C2,indolepropionylglycine,indolepropionylglycine,,,pubchem:129691959,chemspider:5990843,,,pubchem:129691959 +100010869,209,57547,212076,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",429,NAMED,AOWPAWLEXIYETE-UHFFFAOYSA-N,OC(C)(C(O)=O)C(C)O,"2,3-dihydroxy-2-methylbutyrate","2,3-dihydroxy-2-methylbutyrate",,HMDB0029576,pubchem:301941,chemspider:266858,,CAS:14868-24-7,HMDB0029576 +100010871,209,54809,207709,Xenobiotics,"Drug - Analgesics, Anesthetics",5390,NAMED,DJEGXIBXYHERSU-UHFFFAOYSA-N,NC1=CC=C(OS(O)(=O)=O)C=C1,4-aminophenol sulfate (2),4-aminophenol sulfate (2),,,,,,, +100010895,400,57554,211532,Nucleotide,"Pyrimidine Metabolism, Cytidine containing",4265,NAMED,RFCQJGFZUQFYRF-ZOQUXTDFSA-N,O=C1N(C=CC(N)=N1)[C@@H]([C@H](OC)[C@@H]2O)O[C@@H]2CO,2'-O-methylcytidine,2'-O-methylcytidine,,,pubchem:150971,chemspider:133067,,CAS:2140-72-9,pubchem:150971 +100010896,209,57655,212709,Nucleotide,"Pyrimidine Metabolism, Uracil containing",4224,NAMED,SXUXMRMBWZCMEN-ZOQUXTDFSA-N,CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(NC2=O)=O)CO)O,2'-O-methyluridine,2'-O-methyluridine,,HMDB0240328,pubchem:102212,chemspider:92343,,CAS:2140-76-3,HMDB0240328 +100010899,209,54915,208300,Peptide,Acetylated Peptides,1198,NAMED,ZTAVORUYXADUPD-UHFFFAOYSA-N,O=C(NC(C(C)O)C(O)=O)CC1=CC=CC=C1,phenylacetylthreonine,phenylacetylthreonine,,,,chemspider:13598066,,,chemspider:13598066 +100010901,400,55015,208464,Peptide,Gamma-glutamyl Amino Acid,640,NAMED,LNLLNTMHVMIMOG-YUMQZZPRSA-N,O=C(N[C@@H](CCCCN)C(O)=O)CC[C@H](N)C(O)=O,gamma-glutamyl-alpha-lysine,gamma-glutamyl-alpha-lysine,,,pubchem:65254,chemspider:58747,,,pubchem:65254 +100010912,209,54936,208340,Xenobiotics,Food Component/Plant,4903,NAMED,CLGNQAIRBLDHIN-HWKANZROSA-N,OC1=CC=C(C=C1OC)/C=C/C(NCC(O)=O)=O,ferulylglycine (1),ferulylglycine (1),,,,,,, +100010913,209,54937,208342,Xenobiotics,Food Component/Plant,4904,NAMED,CLGNQAIRBLDHIN-HWKANZROSA-N,OC1=CC=C(/C=C/C(NCC(O)=O)=O)C=C1OC,ferulylglycine (2),ferulylglycine (2),,,,,,, +100010916,402,54943,208028,Lipid,Diacylglycerol,2905,NAMED,YEJYLHKQOBOSCP-OZKTZCCCSA-N,CCCCCCCC/C=C\CCCCCCCC(O[C@@H](CO)COC(CCCCCCCCCCCCCCC)=O)=O,palmitoyl-oleoyl-glycerol (16:0/18:1) [1]*,palmitoyl-oleoyl-glycerol (16:0/18:1) [1]*,,HMDB0007102,pubchem:5282283,,kegg:C13861,,HMDB0007102 +100010917,402,54942,208027,Lipid,Diacylglycerol,2906,NAMED,YEJYLHKQOBOSCP-OZKTZCCCSA-N,CCCCCCCC/C=C\CCCCCCCC(O[C@@H](CO)COC(CCCCCCCCCCCCCCC)=O)=O,palmitoyl-oleoyl-glycerol (16:0/18:1) [2]*,palmitoyl-oleoyl-glycerol (16:0/18:1) [2]*,,HMDB0007102,pubchem:5282283,,kegg:C13861,,HMDB0007102 +100010925,402,54958,208043,Lipid,Diacylglycerol,2915,NAMED,YJEMDFYSDGNQNM-KUKVZOPTSA-N,CCCCCCCCCCCCCCCC(OCC(CO)OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)=O,palmitoyl-arachidonoyl-glycerol (16:0/20:4) [2]*,palmitoyl-arachidonoyl-glycerol (16:0/20:4) [2]*,,HMDB0007112,pubchem:9543736,,,,HMDB0007112 +100010930,402,54967,208052,Lipid,Diacylglycerol,2912,NAMED,BHGPPCIWDXQOMA-HZFIRFLSSA-N,CCCCCC/C=C/CCCCCCCC(OCC(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)CO)=O,palmitoleoyl-linoleoyl-glycerol (16:1/18:2) [1]*,palmitoleoyl-linoleoyl-glycerol (16:1/18:2) [1]*,,HMDB0007132,pubchem:9543699,,,,HMDB0007132 +100010936,402,54960,208045,Lipid,Diacylglycerol,2940,NAMED,LWXLWRXRJKMNLM-XBUMEPTLSA-N,CCCCCCCC/C=C/CCCCCCCC(OCC(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)CO)=O,oleoyl-arachidonoyl-glycerol (18:1/20:4) [1]*,oleoyl-arachidonoyl-glycerol (18:1/20:4) [1]*,,HMDB0007228,pubchem:9543786,,,,HMDB0007228 +100010937,402,54961,208046,Lipid,Diacylglycerol,2941,NAMED,LWXLWRXRJKMNLM-XBUMEPTLSA-N,CCCCCCCC/C=C/CCCCCCCC(OCC(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)CO)=O,oleoyl-arachidonoyl-glycerol (18:1/20:4) [2]*,oleoyl-arachidonoyl-glycerol (18:1/20:4) [2]*,,HMDB0007228,pubchem:9543786,,,,HMDB0007228 +100010940,402,54966,208051,Lipid,Diacylglycerol,2890,NAMED,BHGPPCIWDXQOMA-HZFIRFLSSA-N,CCCCCC/C=C/CCCCCCCC(OCC(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)CO)=O,"diacylglycerol (16:1/18:2 [2], 16:0/18:3 [1])*","diacylglycerol (16:1/18:2 [2], 16:0/18:3 [1])*",,,,,,, +100010949,402,57450,211104,Lipid,Diacylglycerol,2938,NAMED,NSXLMTYRMFVYNT-IOLLQWDPSA-N,CCCCCCCCCCCCCCCCCC(OCC(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)CO)=O,stearoyl-arachidonoyl-glycerol (18:0/20:4) [1]*,stearoyl-arachidonoyl-glycerol (18:0/20:4) [1]*,,HMDB0007170,pubchem:6438587,,kegg:C00165,,HMDB0007170 +100010950,402,57449,211103,Lipid,Diacylglycerol,2939,NAMED,NSXLMTYRMFVYNT-IOLLQWDPSA-N,CCCCCCCCCCCCCCCCCC(OCC(CO)OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)=O,stearoyl-arachidonoyl-glycerol (18:0/20:4) [2]*,stearoyl-arachidonoyl-glycerol (18:0/20:4) [2]*,,HMDB0007170,pubchem:6438587,,,,HMDB0007170 +100010955,209,57564,212104,Xenobiotics,Chemical,6191,NAMED,YFSUTJLHUFNCNZ-UHFFFAOYSA-N,O=S(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(O)=O,perfluorooctanesulfonate (PFOS),perfluorooctanesulfonate (PFOS),,HMDB0059586,pubchem:74483,chemspider:67068,kegg:C18142,CAS:1763-23-1,HMDB0059586 +100015609,402,57416,211068,Lipid,Ceramides,3032,NAMED,XXWRZIYYFPIQHE-XPAOSYCESA-N,[H][C@](NC(CCCCCCCCCCCCCCC)=O)(CO)[C@@](O)([H])/C=C/CCCCCCCC/C=C\CCC,N-palmitoyl-sphingadienine (d18:2/16:0)*,N-palmitoyl-sphingadienine (d18:2/16:0)*,,HMDB0240686,,,,,HMDB0240686 +100015620,402,57370,210897,Lipid,Lactosylceramides (LCER),3092,NAMED,MKOKWBRPIBQYJJ-WZBOJYASSA-N,[H][C@](NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)(CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O2)CO)[C@H](O1)CO)[C@@](O)([H])/C=C/CCCCCCCCCCCCC,lactosyl-N-nervonoyl-sphingosine (d18:1/24:1)*,lactosyl-N-nervonoyl-sphingosine (d18:1/24:1)*,,HMDB0004872,,chemspider:24846896,,,HMDB0004872 +100015623,402,57422,211075,Lipid,Lactosylceramides (LCER),3091,NAMED,QYWVASPEUXEHSY-NNRNTGNWSA-N,[H][C@](NC(CCCCCCCCCCCCCCCCCCCCC)=O)(CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O2)CO)[C@H](O1)CO)[C@@](O)([H])/C=C/CCCCCCCCCCCCC,lactosyl-N-behenoyl-sphingosine (d18:1/22:0)*,lactosyl-N-behenoyl-sphingosine (d18:1/22:0)*,,HMDB0011594,pubchem:44260143,chemspider:24846893,,,HMDB0011594 +100015632,402,57417,211069,Lipid,Ceramides,3033,NAMED,LBBFOWQGVUEADU-CKGMUTLASA-N,CCCCCCCCCCCCCCCCCC(NC(C(O)/C=C/CCCCCCCC/C=C/CCC)CO)=O,N-stearoyl-sphingadienine (d18:2/18:0)*,N-stearoyl-sphingadienine (d18:2/18:0)*,,HMDB0240362,pubchem:132282053,,,,HMDB0240362 +100015637,209,57663,212725,Lipid,"Fatty Acid, Monohydroxy",1975,NAMED,RPGJJWLCCOPDAZ-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCC(O)C(O)=O,2-hydroxybehenate,2-hydroxybehenate,,HMDB0061660,pubchem:193484,chemspider:167899,,,HMDB0061660 +100015640,209,57659,212717,Lipid,Endocannabinoid,2199,NAMED,BFVRFWIQTACAPT-KRWDZBQOSA-N,O=C(CCCCCCCCCCCCCCC)N([H])[C@H](C(O)=O)CO,N-palmitoylserine,N-palmitoylserine,,,pubchem:6453686,chemspider:4956046,,"CAS:58725-46-5,474943-14-1",pubchem:6453686 +100015641,209,57664,212727,Lipid,Endocannabinoid,2197,NAMED,MBDKGXAMSZIDKF-KTKRTIGZSA-N,CCCCCCCC/C=C\CCCCCCCC(NC(C(O)=O)CO)=O,N-oleoylserine,N-oleoylserine,,,pubchem:44190514,chemspider:21466990,,,pubchem:44190514 +100015643,402,57426,211079,Lipid,Sphingolipid Synthesis,3003,NAMED,KWDXKYNWAKMLKK-YQMRQDNGSA-N,OC(/C=C/CCCCCCCC/C=C\CCC)C(CO)N([H])[H],sphingadienine,sphingadienine,,,pubchem:6449795,chemspider:4952479,,CAS:25696-03-1,pubchem:6449795 +100015723,402,57428,211081,Lipid,Sphingosines,3168,NAMED,BTUSGZZCQZACPT-YYZTVXDQSA-N,OC[C@H](N)[C@H](O)/C=C/CCCCCCCCCCC,hexadecasphingosine (d16:1)*,hexadecasphingosine (d16:1)*,,,pubchem:14767871,chemspider:28533427,,,pubchem:14767871 +100015731,402,57430,211083,Lipid,Ceramides,3044,NAMED,KXVLPPCAUYSNGY-BYCLXTJYSA-N,OC(/C=C/CCCCCCCCCCCC)C(CO)NC(CCCCCCCCCCCCCCC)=O,N-palmitoyl-heptadecasphingosine (d17:1/16:0)*,N-palmitoyl-heptadecasphingosine (d17:1/16:0)*,,HMDB0240685,,,,,HMDB0240685 +100015735,402,57432,211086,Lipid,Ceramides,3048,NAMED,ZKRPGPZHULJLKJ-IMVLJIQESA-N,OC(/C=C/CCCCCCCCCCCCC)C(CO)NC(CCCCCCCCCCCCC)=O,"ceramide (d18:1/14:0, d16:1/16:0)*","ceramide (d18:1/14:0, d16:1/16:0)*",,"HMDB0240681,HMDB0011773",,,,,HMDB0240681 +100015737,402,57434,211088,Lipid,Ceramides,3049,NAMED,ICWGMOFDULMCFL-SJCQXOIGSA-N,OC(/C=C/CCCCCCCCCCCCC)C(CO)NC(CCCCCCCCCCCCCCCC)=O,"ceramide (d18:1/17:0, d17:1/18:0)*","ceramide (d18:1/17:0, d17:1/18:0)*",,"HMDB0240683,HMDB0240678",,,,,HMDB0240683 +100015744,402,57443,211097,Lipid,Ceramides,3053,NAMED,QMVWGDBKESWTON-OQKRWUNJSA-N,CCCCCCCCCCCCC/C=C/C(O)C(NC(CCC/C=C/CC/C=C/CCCCCCCCCCCCCC)=O)CO,"ceramide (d18:2/24:1, d18:1/24:2)*","ceramide (d18:2/24:1, d18:1/24:2)*",,"HMDB0240679,HMDB0240680",,,,,HMDB0240679 +100015745,402,57453,211107,Lipid,Hexosylceramides (HCER),3083,NAMED,WYTRSDHGWSSQLK-PCKKJQKNSA-N,OC(/C=C/CCCCCCCC/C=C\CCC)C(COC1C(O)C(O)C(O)C(CO)O1)NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O,"glycosyl ceramide (d18:2/24:1, d18:1/24:2)*","glycosyl ceramide (d18:2/24:1, d18:1/24:2)*",,,,,,, +100015759,402,57464,211120,Lipid,Fatty Acid Metabolism (Acyl Choline),1951,NAMED,WYVHUXGFCVDOEA-UHFFFAOYSA-N,C[N+](C)(C)C[CH-]OC(CCCCCCCCCCCCCCCCC)=O,stearoylcholine*,stearoylcholine*,,HMDB0240648,pubchem:90111,,,,HMDB0240648 +100015760,402,57463,211119,Lipid,Fatty Acid Metabolism (Acyl Choline),1949,NAMED,GVYIAXNFCSAJSK-OKLKQMLOSA-N,C[N+](C)(C)C[CH-]OC(CCCCCCC/C=C/C/C=C/CCCCC)=O,linoleoylcholine*,linoleoylcholine*,,HMDB0013213,pubchem:53481656,,,,HMDB0013213 +100015762,209,57467,211123,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1575,NAMED,RILVNGKQIULBOQ-YHTMAJSVSA-N,CCCCC/C=C/C/C=C/C/C=C/CCCCCCCCC(O)=O,docosatrienoate (22:3n6)*,docosatrienoate (22:3n6)*,,,pubchem:75955220,,,,pubchem:75955220 +100015772,402,61505,217727,Lipid,Lysophospholipid,2658,NAMED,WSDKRPCAPHRNNZ-MGBGTMOVSA-N,C[N+](C)(CCOP([O-])(OC[C@@](O)([H])COC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)=O)C,1-cerotoyl-GPC (26:0)*,1-cerotoyl-GPC (26:0)*,,HMDB29205,,chemspider:35032836,,,HMDB29205 +100015776,400,57794,213857,Xenobiotics,Drug - Gastrointestinal,5737,NAMED,FELGMEQIXOGIFQ-UHFFFAOYSA-N,CC1=NC=CN1CC2CCC3=C(C2=O)c4c(N3C)cccc4,ondansetron,ondansetron,,HMDB0005035,pubchem:4595,chemspider:4434,kegg:C07325,CAS:99614-02-5,HMDB0005035 +100015777,402,57695,213183,Xenobiotics,Drug - Gastrointestinal,5735,NAMED,PWWVAXIEGOYWEE-UHFFFAOYSA-N,CC(N(C)C)CN1c2c(Sc3ccccc31)cccc2,promethazine,promethazine,,HMDB0015202,pubchem:4927,chemspider:4758,kegg:C07404,CAS:58-33-3,HMDB0015202 +100015778,402,57807,213781,Xenobiotics,Drug - Other,6004,NAMED,OCJYIGYOJCODJL-UHFFFAOYSA-N,Cc1cc(CN2CCN(C(c3ccc(Cl)cc3)c4ccccc4)CC2)ccc1,meclizine,meclizine,,HMDB0014875,pubchem:4034,chemspider:3894,kegg:C07116,CAS:569-65-3,HMDB0014875 +100015779,400,57646,213049,Xenobiotics,Drug - Neurological,5836,NAMED,KPYSYYIEGFHWSV-UHFFFAOYSA-N,O=C(O)CC(CN)c1ccc(Cl)cc1,baclofen,baclofen,,HMDB0014327,pubchem:2284,chemspider:2197,kegg:D00241,CAS:1134-47-0,HMDB0014327 +100015782,400,57666,213071,Xenobiotics,Drug - Gastrointestinal,5738,NAMED,TTWJBBZEZQICBI-UHFFFAOYSA-N,CCN(CC/N=C(O)/c1c(OC)cc(N)c(Cl)c1)CC,metoclopramide,metoclopramide,,HMDB0015363,pubchem:4168,chemspider:4024,"kegg:C07868,D00726, +DG00055",CAS:364-62-5,HMDB0015363 +100015783,400,57691,213109,Xenobiotics,Drug - Psychoactive,5889,NAMED,PHLBKPHSAVXXEF-UHFFFAOYSA-N,O=c1n(cccc2)c2nn1CCCN3CCN(c4cc(Cl)ccc4)CC3,trazadone,trazadone,,HMDB0014794,pubchem:5533,chemspider:5332,"kegg:C07156,D08626",CAS:19794-93-5,HMDB0014794 +100015785,209,57810,213739,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1566,NAMED,YHGJECVSSKXFCJ-KUBAVDMBSA-N,OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O,nisinate (24:6n3),nisinate (24:6n3),,HMDB0013025,pubchem:11792612,chemspider:9967286,,CAS:68378-49-4,HMDB0013025 +100015786,402,57476,211139,Lipid,Dihydrosphingomyelins,3103,NAMED,UGRZESKDAPEULH-ACEXITHZSA-N,CCCCCCCCCCCCCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,"sphingomyelin (d18:0/20:0, d16:0/22:0)*","sphingomyelin (d18:0/20:0, d16:0/22:0)*",,HMDB0012090,,,,,HMDB0012090 +100015787,402,57475,211138,Lipid,Sphingomyelins,3121,NAMED,HAFQHLHNPJDAGB-MAJDXUCPSA-N,CCCCCCCCCCCCCCCCCCC(N[C@H]([C@H](O)/C=C/CCCCCCCCCCCCC)COP([O-])(OCC[N+](C)(C)C)=O)=O,"sphingomyelin (d18:1/19:0, d19:1/18:0)*","sphingomyelin (d18:1/19:0, d19:1/18:0)*",,,,,,, +100015788,402,57474,211137,Lipid,Sphingomyelins,3110,NAMED,YMTVMVYOUDDTQJ-UOMMIRHQSA-N,[H][C@](NC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])/C=C/CCCCCCCC/C=C\CCC,sphingomyelin (d18:2/18:1)*,sphingomyelin (d18:2/18:1)*,,HMDB0001348,pubchem:52931155,,,,HMDB0001348 +100015789,402,57479,211142,Lipid,Sphingomyelins,3112,NAMED,ZLNGRWIWHFFRNK-UKCALJHFSA-N,CCC/C=C/CCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCC/C=C/C/C=C/CC)=O)COP([O-])(OCC[N+](C)(C)C)=O,sphingomyelin (d18:2/24:2)*,sphingomyelin (d18:2/24:2)*,,HMDB0240644,,,,,HMDB0240644 +100015790,402,57480,211143,Lipid,Sphingomyelins,3126,NAMED,SDUGEKJCGFHJRC-GKPQAQNZSA-N,CCC/C=C/CCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,"sphingomyelin (d18:2/21:0, d16:2/23:0)*","sphingomyelin (d18:2/21:0, d16:2/23:0)*",,HMDB0240676,,,,,HMDB0240676 +100015791,402,57482,211145,Lipid,Sphingomyelins,3111,NAMED,FEKSRDMVIULIDJ-SQPFVDNVSA-N,CCC/C=C/CCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC/C=C/CCC)=O)COP([O-])(OCC[N+](C)(C)C)=O,sphingomyelin (d18:2/23:1)*,sphingomyelin (d18:2/23:1)*,,HMDB0240668,,,,,HMDB0240668 +100015792,402,57478,211141,Lipid,Sphingomyelins,3132,NAMED,JONXXLXMISNQNG-BXMSAMRLSA-N,[H][C@](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])/C=C/CCCCCCCCCCCCC,"sphingomyelin (d18:1/25:0, d19:0/24:1, d20:1/23:0, d19:1/24:0)*","sphingomyelin (d18:1/25:0, d19:0/24:1, d20:1/23:0, d19:1/24:0)*",,"HMDB0240675,HMDB0240674,HMDB0240673,HMDB0240671",,chemspider:24846885,,,HMDB0240675 +100015793,402,57483,211146,Lipid,Sphingomyelins,3117,NAMED,YHBBZTIPONDTRX-TVUHHANTSA-N,[H][C@](NC(CCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])/C=C/CCCCCCCC/C=C\CCC,"sphingomyelin (d17:2/16:0, d18:2/15:0)*","sphingomyelin (d17:2/16:0, d18:2/15:0)*",,HMDB0240677,,,,,HMDB0240677 +100015794,402,57668,213161,Xenobiotics,Drug - Gastrointestinal,5750,NAMED,MJIHNNLFOKEZEW-RUZDIDTESA-N,CC1=C(OCC(F)(F)F)C=CN=C1C[S@](C2=NC3=CC=CC=C3N2)=O,dexlansoprazole,dexlansoprazole,,,pubchem:9578005,chemspider:7852369,kegg:D08903,CAS:138530-94-6,pubchem:9578005 +100015797,209,57658,212715,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1562,NAMED,OQOCQFSPEWCSDO-JLNKQSITSA-N,OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O,heneicosapentaenoate (21:5n3),heneicosapentaenoate (21:5n3),,,pubchem:11998573,chemspider:10171040,,CAS:24257-10-1,pubchem:11998573 +100015831,402,57511,211212,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)",1893,NAMED,WJCRATGUUISKDG-QNEBEIHSSA-N,O=C(OC(C[N+](C)(C)C)CC([O-])=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,linolenoylcarnitine (C18:3)*,linolenoylcarnitine (C18:3)*,,,,,,, +100015832,402,57514,211215,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)",1869,NAMED,IUMXSSOVGPXXJL-UHFFFAOYSA-N,O=C(OC(C[N+](C)(C)C)CC([O-])=O)CCCCCCCCCCCCCCCCCCCCC,behenoylcarnitine (C22)*,behenoylcarnitine (C22)*,,HMDB0062468,pubchem:71464577,chemspider:28639204,,,HMDB0062468 +100015833,402,57513,211214,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)",1868,NAMED,SVJLJQBGUITFLI-UHFFFAOYSA-N,O=C(OC(C[N+](C)(C)C)CC([O-])=O)CCCCCCCCCCCCCCCCCCC,arachidoylcarnitine (C20)*,arachidoylcarnitine (C20)*,,HMDB0006460,pubchem:53477833,chemspider:28639199,,,HMDB0006460 +100015834,402,57515,211216,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)",1870,NAMED,YDUFZFUYBBPVLJ-UHFFFAOYSA-N,O=C(CCCCCCCCCCCCCCCCCCCCCCC)OC(C[N+](C)(C)C)CC([O-])=O,lignoceroylcarnitine (C24)*,lignoceroylcarnitine (C24)*,,HMDB0240665,,,,,HMDB0240665 +100015835,402,57516,211217,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)",1871,NAMED,KOCKWDDTAHPJSX-UHFFFAOYSA-N,[O-]C(CC(C[N+](C)(C)C)OC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)=O,cerotoylcarnitine (C26)*,cerotoylcarnitine (C26)*,,HMDB0006347,pubchem:53477828,chemspider:35015992,,,HMDB0006347 +100015836,402,57517,211218,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1891,NAMED,ONGUASHYQLGIFC-OCOZRVBESA-N,O=C(OC(C[N+](C)(C)C)CC([O-])=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC,ximenoylcarnitine (C26:1)*,ximenoylcarnitine (C26:1)*,,,,,,, +100015837,402,57518,211219,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)",1895,NAMED,RBFQHRALHSUPIA-SNPVRQPZSA-N,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(OC(C[N+](C)(C)C)CC([O-])=O)=O,arachidonoylcarnitine (C20:4),arachidonoylcarnitine (C20:4),,HMDB0006455,pubchem:136212424,,,,HMDB0006455 +100015838,402,57519,211220,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1888,NAMED,PVOQPLSKYNZHOT-OUKQBFOZSA-N,O=C(OC(CC([O-])=O)C[N+](C)(C)C)CCCCCCCCC/C=C/CCCCCCCC,eicosenoylcarnitine (C20:1)*,eicosenoylcarnitine (C20:1)*,,,,,,, +100015839,402,57520,211221,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)",1894,NAMED,OLZWDVKTOGTVLC-UTJQPWESSA-N,O=C(CCCCCCCCC/C=C\C/C=C\CCCCC)OC(C[N+](C)(C)C)CC([O-])=O,dihomo-linoleoylcarnitine (C20:2)*,dihomo-linoleoylcarnitine (C20:2)*,,,,,,, +100015840,402,57521,211222,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)",1896,NAMED,RDIZZXFTCZPSRY-WYTUUNCASA-N,O=C(CCCCCC/C=C/C/C=C/C/C=C/CCCCC)OC(CC([O-])=O)C[N+](C)(C)C,dihomo-linolenoylcarnitine (C20:3n3 or 6)*,dihomo-linolenoylcarnitine (C20:3n3 or 6)*,,,,,,, +100015845,402,57523,211224,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)",1903,NAMED,WLLMYDQRCSWAST-WSDBEMKQSA-N,O=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(C[N+](C)(C)C)CC([O-])=O,docosahexaenoylcarnitine (C22:6)*,docosahexaenoylcarnitine (C22:6)*,,,,,,, +100015846,402,57531,211232,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1890,NAMED,QGIHQXKFCAACHN-SEYXRHQNSA-N,O=C(CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(C[N+](C)(C)C)CC([O-])=O,nervonoylcarnitine (C24:1)*,nervonoylcarnitine (C24:1)*,,HMDB0006509,,,,,HMDB0006509 +100015850,402,57528,211229,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)",1900,NAMED,OLORTLVEDIELGC-SNPVRQPZSA-N,O=C(OC(CC([O-])=O)C[N+](C)(C)C)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC,adrenoylcarnitine (C22:4)*,adrenoylcarnitine (C22:4)*,,,,,,, +100015851,402,57529,211230,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)",1901,NAMED,MJPIXACTUMSGGI-WMPRHZDHSA-N,O=C(OC(CC([O-])=O)C[N+](C)(C)C)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC,docosapentaenoylcarnitine (C22:5n3)*,docosapentaenoylcarnitine (C22:5n3)*,,,pubchem:71464594,,,,pubchem:71464594 +100015873,209,57641,212681,Xenobiotics,Drug - Neurological,5832,NAMED,HPHUVLMMVZITSG-LURJTMIESA-N,CC[C@H](N1CCCC1=O)C(N)=O,levetiracetam,levetiracetam,,HMDB0015333,pubchem:5284583,chemspider:4447633,kegg:C07841,CAS:102767-28-2,HMDB0015333 +100015876,402,57673,213167,Xenobiotics,Drug - Antibiotic,5477,NAMED,KDLRVYVGXIQJDK-AWPVFWJPSA-N,CCC[C@@H]1C[C@@H](C(N[C@H]([C@@H](Cl)C)[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@@H](SC)O2)=O)N(C)C1,clindamycin,clindamycin,,HMDB0015321,pubchem:446598,chemspider:393915,"kegg:DG00435,C06914,D00277",CAS:18323-44-9,HMDB0015321 +100015878,209,57642,212683,Xenobiotics,Drug - Antibiotic,5506,NAMED,VAOCPAMSLUNLGC-UHFFFAOYSA-N,Cc1n(CCO)c([N+]([O-])=O)cn1,metronidazole,metronidazole,,HMDB0015052,pubchem:4173,chemspider:4029,"kegg:DG00006,C07203,D00409",CAS:73334-05-1,HMDB0015052 +100015879,209,57688,212773,Xenobiotics,Drug - Antibiotic,5507,NAMED,TYZROVQLWOKYKF-ZDUSSCGKSA-N,CC(NC[C@H]1CN(c2cc(F)c(N3CCOCC3)cc2)C(O1)=O)=O,linezolid,linezolid,,HMDB0014739,pubchem:441401,chemspider:390139,"kegg:D00947,C08146",CAS:165800-03-3,HMDB0014739 +100015882,402,57595,212143,Lipid,Hexosylceramides (HCER),3079,NAMED,FXNTXJCUSRJUFN-QOSDPKFLSA-N,OCC(NC(CCCCCCCCCCCCCCCCCCC)=O)C(OC1OC(CO)C(O)C(O)C1O)/C=C/CCCCCCCCCCCCC,"glycosyl ceramide (d18:1/20:0, d16:1/22:0)*","glycosyl ceramide (d18:1/20:0, d16:1/22:0)*",,,,,,, +100015887,400,57682,213093,Xenobiotics,Drug - Antibiotic,5462,NAMED,ORFOPKXBNMVMKC-DWVKKRMSSA-N,CC(C(O)=O)(O/N=C(C(N[C@H]1[C@@H]2N(C(C([O-])=O)=C(C[n+]3ccccc3)CS2)C1=O)=O)/c4nc(N)sc4)C,ceftazidime,ceftazidime,,HMDB0014582,pubchem:5481173,chemspider:4587145,"kegg:C06889,DG00571,D07654,D00921",CAS:78439-06-2,HMDB0014582 +100015888,305,57653,212813,Xenobiotics,Drug - Antibiotic,5463,NAMED,FKENQMMABCRJMK-RITPCOANSA-N,CC1(C)[C@H](C(O)=O)N2[C@@H](CC2=O)S1(=O)=O,sulbactam,sulbactam,,,pubchem:130313,chemspider:115306,kegg:D02223,CAS:68373-14-8,pubchem:130313 +100015895,400,57693,213113,Xenobiotics,Drug - Antibiotic,5467,NAMED,MLYYVTUWGNIJIB-BXKDBHETSA-N,Cc1sc(SCC2=C(C(O)=O)N3[C@H](SC2)[C@H](NC(Cn4nnnc4)=O)C3=O)nn1,cefazolin,cefazolin,,HMDB0015422,pubchem:33255,chemspider:30723,"kegg:D02299,C06880",CAS:27614-46-1,HMDB0015422 +100015962,400,57687,213101,Amino Acid,Lysine Metabolism,138,NAMED,CDLVFVFTRQPQFU-UHFFFAOYSA-N,C[N+](C)(C)CCCCC([O-])=O,"N,N,N-trimethyl-5-aminovalerate","N,N,N-trimethyl-5-aminovalerate",,,pubchem:14274897,chemspider:34236878,,,pubchem:14274897 +100015965,400,63152,221889,Xenobiotics,Food Component/Plant,5090,NAMED,WYUFTYLVLQZQNH-UHFFFAOYSA-N,CCOC1C(O)C(O)C(O)C(CO)O1,ethyl alpha-glucopyranoside,ethyl alpha-glucopyranoside,,HMDB0029968,pubchem:11127487,chemspider:378664,,CAS:34625-23-5,HMDB0029968 +100015966,402,57635,212257,Cofactors and Vitamins,Vitamin A Metabolism,4432,NAMED,JKQXZKUSFCKOGQ-DKLMTRRASA-N,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)CC(O)C1,carotene diol (1),carotene diol (1),,,,,,,pubchem:5362770 +100015967,402,57636,212258,Cofactors and Vitamins,Vitamin A Metabolism,4433,NAMED,JKQXZKUSFCKOGQ-DKLMTRRASA-N,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)CC(O)C1,carotene diol (2),carotene diol (2),,,,,,,pubchem:5362770 +100015968,402,57637,212259,Cofactors and Vitamins,Vitamin A Metabolism,4434,NAMED,JKQXZKUSFCKOGQ-DKLMTRRASA-N,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)CC(O)C1,carotene diol (3),carotene diol (3),,,,,,,pubchem:5362770 +100015971,209,57699,212775,Lipid,Corticosteroids,3327,NAMED,INMJYSGZRBTEOR-RXCXIKFNSA-N,O[C@H]([C@]([C@]([C@]1([H])[C@@](CC2)([H])[C@@]3([H])[C@]([C@@]2([H])C[C@@H]4OC5C(O)C(O)C(O)C(C(O)=O)O5)(CC4)C)(CC3=O)C)(CC1)O)CO,cortolone glucuronide (1),cortolone glucuronide (1),,,,,,, +100015972,209,57707,212491,Xenobiotics,Drug - Antibiotic,5515,NAMED,RFHAOTPXVQNOHP-UHFFFAOYSA-N,Fc1ccc(C(Cn2ncnc2)(O)Cn3ncnc3)c(F)c1,fluconazole,fluconazole,,HMDB0014342,pubchem:3365,chemspider:3248,kegg:C07002,CAS:86386-73-4,HMDB0014342 +100015977,209,57781,213691,Xenobiotics,Drug - Neurological,5815,NAMED,LLPFTSMZBSRZDV-UHFFFAOYSA-N,OC(CC)C(CCC)C(O)=O,3-hydroxyvalproate,3-hydroxyvalproate,,HMDB0013899,pubchem:134459,chemspider:118522,kegg:C16651,CAS:58888-84-9,HMDB0013899 +100015980,400,61832,218513,Xenobiotics,Drug - Neurological,5816,NAMED,ZIWBCJXKYKOLJK-UHFFFAOYSA-N,O=C(C(CCC)CCCO)O,5-hydroxyvalproate,5-hydroxyvalproate,,HMDB0013898,pubchem:135244,chemspider:119147,kegg:C16650,CAS:53660-23-4,HMDB0013898 +100015982,209,57788,213705,Xenobiotics,Drug - Neurological,5827,NAMED,QQCFBZCATDIWTH-UHFFFAOYSA-N,O=C(N)N1C2=CC(O)=CC=C2C=CC3=CC=CC=C13,3-hydroxycarbamazepine,3-hydroxycarbamazepine,,HMDB0060653,pubchem:135290,chemspider:119184,kegg:C16602,CAS:68011-67-6,HMDB0060653 +100015983,400,57789,213847,Xenobiotics,Drug - Neurological,5826,NAMED,VPZIYMMSJFWLSP-UHFFFAOYSA-N,O=C(N)N(C1=CC=CC=C1C=CC2=C3)C2=CC=C3O,2-hydroxycarbamazepine,2-hydroxycarbamazepine,,HMDB0060651,pubchem:129274,chemspider:114505,kegg:C16601,CAS:68011-66-5,HMDB0060651 +100015985,400,62882,220728,Xenobiotics,Drug - Neurological,5828,NAMED,BMPDWHIDQYTSHX-UHFFFAOYSA-N,OC1CC2=C(N(C(N)=O)C3=CC=CC=C13)C=CC=C2,"10,11-dihydro-10-hydroxycarbamazepine","10,11-dihydro-10-hydroxycarbamazepine",,HMDB0060676,pubchem:114709,chemspider:102704,kegg:C07493,CAS:29331-92-8,HMDB0060676 +100016038,400,57814,213597,Amino Acid,Polyamine Metabolism,550,NAMED,MQTAVJHICJWXBR-UHFFFAOYSA-N,CC(NCCCNCCCCN)=O,(N(1) + N(8))-acetylspermidine,(N(1) + N(8))-acetylspermidine,,"HMDB0002189,HMDB0001276","pubchem:496,123689",,"kegg:C01029,C00612",,HMDB0002189 +100016048,209,61836,218439,Xenobiotics,Drug - Psychoactive,5901,NAMED,YOVRGSHRZRJTLZ-UHFFFAOYSA-N,CCCCCc1cc(OC(C)(C)C2C3C=C(C(O)=O)CC2)c3c(O)c1,THC carboxylic acid,THC carboxylic acid,,,pubchem:107885,chemspider:97019,,,pubchem:107885 +100016049,209,61848,218461,Xenobiotics,Drug - Psychoactive,5902,NAMED,UWXZAZRSQQLWKH-AREXMYMPSA-N,O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O1)C2=C[C@H](C3=C4C=C(CCCCC)C=C3O)[C@@H](C(C)(O4)C)CC2,THC carboxylic acid glucuronide,THC carboxylic acid glucuronide,,,,,,, +100016052,209,61844,218453,Xenobiotics,"Drug - Analgesics, Anesthetics",5428,NAMED,WAEXKFONHRHFBZ-ZXDZBKESSA-N,CN1CC[C@@]23c4c5c(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O6)ccc4C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5,morphine-3-glucuronide,morphine-3-glucuronide,,HMDB0041936,pubchem:5484731,chemspider:4588593,kegg:C16643,,HMDB0041936 +100016069,402,61769,218137,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1883,NAMED,PETYOUXDCHQKTQ-QXPKXGMISA-N,CCCCCC/C=C\CCCC(O[C@@H](C[N+](C)(C)C)CC([O-])=O)=O,5-dodecenoylcarnitine (C12:1),5-dodecenoylcarnitine (C12:1),,HMDB13326,pubchem:91825571,,,,HMDB13326 +100016070,400,61771,218139,Xenobiotics,Food Component/Plant,4969,NAMED,PAWKFSDYZWNWRA-SECBINFHSA-N,O=C(O[C@@H](C[N+](C)(C)C)CC([O-])=O)C1=CC=CO1,2-furoylcarnitine,2-furoylcarnitine,,,,,,, +100016110,209,61785,218163,Lipid,Fatty Acid Metabolism (Acyl Glycine),1829,NAMED,WWJXRJJBIVSSNF-NSCUHMNNSA-N,OC(CN([H])C(/C=C/C)=O)=O,2-butenoylglycine,2-butenoylglycine,,,pubchem:6303498,chemspider:4877902,,CAS:71428-89-2,pubchem:6303498 +100019794,209,62277,219248,Lipid,"Fatty Acid, Dicarboxylate",1707,NAMED,OZOJARPUDFLESM-UHFFFAOYSA-N,CCC(O)C1=C(C)C(C(O)=O)=C(CCC(O)=O)O1,hydroxy-CMPF*,hydroxy-CMPF*,,,,,,,HMDB0061112 +100019801,402,61840,218539,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)",1930,NAMED,YBCVTTMMURGSEY-LMLDZDDJSA-N,CCCCCCCC/C=C\CCCCCC(O)CC(O[C@@H](C[N+](C)(C)C)CC([O-])=O)=O,3-hydroxyoleoylcarnitine,3-hydroxyoleoylcarnitine,,,pubchem:129637446,chemspider:48061587,,,pubchem:129637446 +100019831,209,62733,220257,Peptide,Acetylated Peptides,1188,NAMED,LZJXOHRONRTVRW-JTQLQIEISA-N,OC1=CC(CC(N[C@H](C(O)=O)CCC(N)=O)=O)=CC=C1,3-hydroxyphenylacetoylglutamine,3-hydroxyphenylacetoylglutamine,,,,chemspider:38532062,,, +100019884,209,61798,218189,Lipid,Fatty Acid Metabolism (Acyl Glycine),1812,NAMED,AAPHATPOQGNLOZ-SNAWJCMRSA-N,CCC/C=C/C(NCC(O)=O)=O,trans-2-hexenoylglycine,trans-2-hexenoylglycine,,,,chemspider:25033670,,, +100019892,209,61700,218003,Lipid,"Fatty Acid, Monohydroxy",1974,NAMED,CPLYLXYEVLGWFJ-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCC(O)C(O)=O,2-hydroxyarachidate*,2-hydroxyarachidate*,,,pubchem:5225199,chemspider:4395406,,,pubchem:5225199 +100019957,209,61822,218242,Lipid,Endocannabinoid,2198,NAMED,CLHUCXCVFSEJRR-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC(NC(C(O)=O)CO)=O,N-stearoylserine*,N-stearoylserine*,,,,chemspider:15545488,,, +100019968,305,61858,218556,Carbohydrate,Pentose Metabolism,1290,NAMED,QXKAIJAYHKCRRA-PZGQECOJSA-N,OC[C@H](O)[C@@H](O)[C@@H](O)C(O)=O,lyxonate,lyxonate,,HMDB0060255,,,,,HMDB0060255 +100019972,209,61864,218581,Lipid,"Fatty Acid, Dicarboxylate",1689,NAMED,OHCMUMNQAHNIEP-HNQUOIGGSA-N,OC(CCC/C=C/CCCCCC(O)=O)=O,dodecenedioate (C12:1-DC)*,dodecenedioate (C12:1-DC)*,,HMDB0000933,pubchem:5283028,,,,HMDB0000933 +100019974,209,61859,218576,Lipid,"Fatty Acid, Dicarboxylate",1681,NAMED,OXWGEHDANKVJJJ-OWOJBTEDSA-N,O=C(O)CC/C=C/CCCC(O)=O,nonenedioate (C9:1-DC)*,nonenedioate (C9:1-DC)*,,,,,,, +100019975,209,61862,218579,Lipid,"Fatty Acid, Dicarboxylate",1697,NAMED,IWTMSCUHCJHPPR-ACCUITESSA-N,O=C(O)CCCCCCCCCCCC/C=C/C(O)=O,hexadecenedioate (C16:1-DC)*,hexadecenedioate (C16:1-DC)*,,,,,,, +100019978,209,61861,218578,Lipid,"Fatty Acid, Dicarboxylate",1700,NAMED,YDPSQMGOAILWPE-FYWRMAATSA-N,O=C(O)CCCCCCCCCCCCCC/C=C/C(O)=O,octadecenedioate (C18:1-DC),octadecenedioate (C18:1-DC),,,pubchem:9543674,,,,pubchem:9543674 +100019981,305,61866,218583,Lipid,"Fatty Acid, Dicarboxylate",1675,NAMED,OXQWBLJQOBXJPM-DUXPYHPUSA-N,OC(CCC/C=C/C(O)=O)=O,heptenedioate (C7:1-DC)*,heptenedioate (C7:1-DC)*,,,,,,,HMDB0000857 +100019982,209,61860,218580,Lipid,"Fatty Acid, Dicarboxylate",1701,NAMED,ZKQNWTGXRAIVGG-PXELCPQFSA-N,O=C(O)CCCCCCCCCCCC/C=C/C=C/C(O)=O,octadecadienedioate (C18:2-DC)*,octadecadienedioate (C18:2-DC)*,,,,,,, +100019984,209,61874,218624,Partially Characterized Molecules,Partially Characterized Molecules,6390,NAMED,,,glucuronide of C12H22O4 (1)*,glucuronide of C12H22O4 (1)*,,,,,,, +100019985,209,61875,218625,Partially Characterized Molecules,Partially Characterized Molecules,6391,NAMED,,,glucuronide of C12H22O4 (2)*,glucuronide of C12H22O4 (2)*,,,,,,, +100019986,209,61876,218626,Partially Characterized Molecules,Partially Characterized Molecules,6395,NAMED,,,glucuronide of C14H26O4 (1)*,glucuronide of C14H26O4 (1)*,,,,,,, +100019990,209,61881,218632,Partially Characterized Molecules,Partially Characterized Molecules,6372,NAMED,,,glucuronide of C10H18O2 (1)*,glucuronide of C10H18O2 (1)*,,,,,,, +100020004,209,61871,218621,Lipid,"Fatty Acid, Dicarboxylate",1708,NAMED,RIJDKRLRDVBUHJ-UHFFFAOYSA-N,OC(C1=C(CCC(O)=O)OC(CCCCC)=C1C)=O,3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)**,3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)**,,HMDB0061643,pubchem:194501,chemspider:168762,,,HMDB0061643 +100020005,209,61872,218622,Xenobiotics,Chemical,6173,NAMED,SBYDEYGHJXSIDV-UHFFFAOYSA-N,CC1=C(OS(=O)(O)=O)C=CC2=CC=CC=C21,methylnaphthyl sulfate (1)*,methylnaphthyl sulfate (1)*,,,,,,, +100020006,209,61873,218623,Xenobiotics,Chemical,6174,NAMED,SBYDEYGHJXSIDV-UHFFFAOYSA-N,CC1=C(OS(=O)(O)=O)C=CC2=CC=CC=C21,methylnaphthyl sulfate (2)*,methylnaphthyl sulfate (2)*,,,,,,, +100020009,209,61877,218627,Partially Characterized Molecules,Partially Characterized Molecules,6396,NAMED,,,glucuronide of C14H26O4 (2)*,glucuronide of C14H26O4 (2)*,,,,,,, +100020014,209,61887,218638,Partially Characterized Molecules,Partially Characterized Molecules,6378,NAMED,,,glucuronide of C10H18O2 (7)*,glucuronide of C10H18O2 (7)*,,,,,,, +100020015,209,61888,218639,Partially Characterized Molecules,Partially Characterized Molecules,6379,NAMED,,,glucuronide of C10H18O2 (8)*,glucuronide of C10H18O2 (8)*,,,,,,, +100020203,400,62062,218866,Xenobiotics,Food Component/Plant,5065,NAMED,DJMIFDZBCUUQJN-NTSWFWBYSA-N,O[C@@H]1[C@H](C([O-])=O)[N+](C)(C)CC1,3-hydroxystachydrine*,3-hydroxystachydrine*,,,pubchem:46173781,chemspider:391002,kegg:C10151,,pubchem:46173781 +100020204,209,62059,218862,Lipid,"Fatty Acid, Amino",1757,NAMED,JJGNMSOJTSABGA-UHFFFAOYSA-N,OC(C(CCCCCC)N([H])C(C)=O)=O,N-acetyl-2-aminooctanoate*,N-acetyl-2-aminooctanoate*,,HMDB0059745,pubchem:95555,chemspider:86248,,,HMDB0059745 +100020205,400,62060,218876,Amino Acid,Alanine and Aspartate Metabolism,43,NAMED,ZBYVTTSIVDYQSO-REOHCLBHSA-N,O=C(O)[C@@H](N)CC(NO)=O,hydroxyasparagine**,hydroxyasparagine**,,HMDB32332,pubchem:15991574,chemspider:88149,kegg:C20631,,HMDB32332 +100020207,209,62061,218865,Xenobiotics,Food Component/Plant,4875,NAMED,DKEIWIJUHWVGRC-UHFFFAOYSA-N,O=C1C(C(O)=C2)=C(C=C2OS(=O)(O)=O)OC=C1C(C=C3)=CC=C3O,genistein sulfate*,genistein sulfate*,,,,,,, +100020208,209,62071,218880,Xenobiotics,Chemical,6242,NAMED,SNGREZUHAYWORS-UHFFFAOYSA-N,OC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=O,perfluorooctanoate (PFOA),perfluorooctanoate (PFOA),,HMDB0059587,pubchem:9554,chemspider:9180,,,HMDB0059587 +100020211,400,62064,218870,Lipid,Fatty Acid Metabolism (Acyl Glycine),1832,NAMED,VMIWHQCIHIUYCS-UHFFFAOYSA-N,O=C(CC(O)C)NCC(O)=O,3-hydroxybutyroylglycine**,3-hydroxybutyroylglycine**,,,,,,, +100020212,305,62067,218874,Xenobiotics,"Drug - Analgesics, Anesthetics",5399,NAMED,FLVLKWAQHDRIPH-UHFFFAOYSA-N,CC(C(OC1OC(C(O)=O)C(O)C(O)C1O)=O)C2=CC=C(CC(C)C(O)=O)C=C2,carboxyibuprofen glucuronide*,carboxyibuprofen glucuronide*,,HMDB60564,pubchem:135390721,,,,HMDB60564 +100020214,209,62066,218872,Lipid,Primary Bile Acid Metabolism,3470,NAMED,ZQYUKJFJPJDMMR-PRRFOZOMSA-N,CC(C1CCC2C3[C@H]([C@H]([C@@]4(C[C@@H](CC[C@@]4(C3CC[C@]12C)C)O)[H])O)O)CCC(NCC(O)=O)=O,glyco-beta-muricholate**,glyco-beta-muricholate**,,,,,,, +100020215,400,62068,218877,Amino Acid,Urea cycle; Arginine and Proline Metabolism,512,NAMED,FMIPNAUMSPFTHK-UHFFFAOYSA-N,OC1CN(C)C(C(O)=O)C1,N-methylhydroxyproline**,N-methylhydroxyproline**,,,pubchem:9860390,,,,pubchem:9860390 +100020217,400,62947,220818,Amino Acid,Urea cycle; Arginine and Proline Metabolism,519,NAMED,KXONJPJIFNGMCN-UHFFFAOYSA-N,O=C(C([N+](C)(C)C)C)N1CCCC1C([O-])=O,"N,N,N-trimethyl-alanylproline betaine (TMAP)","N,N,N-trimethyl-alanylproline betaine (TMAP)",,HMDB0240365,,,,,HMDB0240365 +100020219,400,62863,220648,Xenobiotics,Food Component/Plant,4786,NAMED,OLNJUISKUQQNIM-UHFFFAOYSA-N,O=CC1=CNC2=CC=CC=C12,3-formylindole,3-formylindole,,HMDB29737,pubchem:10256,chemspider:9838,kegg:C08493,CAS:487-89-8,HMDB29737 +100020241,400,62104,218950,Peptide,Gamma-glutamyl Amino Acid,649,NAMED,SCTJBDDLOROJJM-UHFFFAOYSA-N,NC(C(O)=O)CCC(NC(CCCNC(N)=O)C(O)=O)=O,gamma-glutamylcitrulline*,gamma-glutamylcitrulline*,,,,,,, +100020243,209,62106,218952,Xenobiotics,Drug - Antibiotic,5494,NAMED,GXPIUNZCALHVBA-UHFFFAOYSA-N,O=S(C1=CC=C(C=C1)NC(C)=O)(NC2=NOC(C)=C2)=O,N4-acetylsulfamethoxazole*,N4-acetylsulfamethoxazole*,,HMDB0013854,pubchem:65280,chemspider:58771,"kegg:D01601,C13061",,HMDB0013854 +100020244,209,62107,218953,Xenobiotics,Drug - Antibiotic,5495,NAMED,YKWZTWOYFWCVKH-UHFFFAOYSA-N,O=S(C1=CC=C(NC(C)=O)C=C1)(NC2=NOC(CO)=C2)=O,N4-acetyl-5-hydroxysulfamethoxazole*,N4-acetyl-5-hydroxysulfamethoxazole*,,,,,,, +100020245,209,62108,218955,Xenobiotics,Food Component/Plant,5196,NAMED,KOTTWDFKZULRPN-OWOJBTEDSA-N,OC1=CC(O)=CC(/C=C/C2=CC=C(OS(=O)(O)=O)C=C2)=C1,resveratrol sulfate (1)*,resveratrol sulfate (1)*,,,pubchem:25113755,,,,pubchem:25113755 +100020246,209,62109,218956,Xenobiotics,Food Component/Plant,5197,NAMED,KOTTWDFKZULRPN-OWOJBTEDSA-N,OC1=CC(O)=CC(/C=C/C2=CC=C(OS(=O)(O)=O)C=C2)=C1,resveratrol sulfate (2)*,resveratrol sulfate (2)*,,,pubchem:25113755,,,,pubchem:25113755 +100020247,209,62110,218957,Xenobiotics,Food Component/Plant,5194,NAMED,DHYDAGFKCXRMSL-OWOJBTEDSA-N,OC1=CC(OS(=O)(O)=O)=CC(/C=C/C2=CC=C(OS(=O)(O)=O)C=C2)=C1,resveratrol disulfate (1)*,resveratrol disulfate (1)*,,,,,,, +100020248,209,62111,218958,Xenobiotics,Food Component/Plant,5195,NAMED,DHYDAGFKCXRMSL-OWOJBTEDSA-N,OC1=CC(OS(=O)(O)=O)=CC(/C=C/C2=CC=C(OS(=O)(O)=O)C=C2)=C1,resveratrol disulfate (2)*,resveratrol disulfate (2)*,,,,,,, +100020249,209,62112,218959,Xenobiotics,Food Component/Plant,5199,NAMED,CDEBVTGYVFHDMA-OWOJBTEDSA-N,OC1=CC(O)=CC(/C=C/C2=CC=C(OC3OC(C(O)=O)C(O)C(O)C3O)C=C2)=C1,resveratrol glucuronide (1)*,resveratrol glucuronide (1)*,,,,,,, +100020250,209,62113,218960,Xenobiotics,Food Component/Plant,5198,NAMED,CDEBVTGYVFHDMA-OWOJBTEDSA-N,OC1=CC(O)=CC(/C=C/C2=CC=C(OC3OC(C(O)=O)C(O)C(O)C3O)C=C2)=C1,resveratrol glucuronide (2)*,resveratrol glucuronide (2)*,,,,,,, +100020253,209,62145,219037,Partially Characterized Molecules,Partially Characterized Molecules,6418,NAMED,,,glycine conjugate of C10H12O2*,glycine conjugate of C10H12O2*,,,,,,, +100020254,209,62146,219038,Partially Characterized Molecules,Partially Characterized Molecules,6419,NAMED,,,glycine conjugate of C10H14O2 (1)*,glycine conjugate of C10H14O2 (1)*,,,,,,, +100020259,209,63658,223041,Partially Characterized Molecules,Partially Characterized Molecules,6402,NAMED,,,glutamine conjugate of C7H12O2*,glutamine conjugate of C7H12O2*,,,,,,, +100020261,209,63657,223045,Partially Characterized Molecules,Partially Characterized Molecules,6400,NAMED,,,glutamine conjugate of C6H10O2 (1)*,glutamine conjugate of C6H10O2 (1)*,,,,,,, +100020262,209,63660,223046,Partially Characterized Molecules,Partially Characterized Molecules,6401,NAMED,,,glutamine conjugate of C6H10O2 (2)*,glutamine conjugate of C6H10O2 (2)*,,,,,,, +100020272,209,62857,220633,Xenobiotics,Food Component/Plant,4881,NAMED,UMCDODPBPQMWQP-UHFFFAOYSA-N,COC1=C(OS(=O)(O)=O)C=CC(CCC(O)=O)=C1,dihydroferulic acid sulfate,dihydroferulic acid sulfate,,HMDB0041724,pubchem:187489,chemspider:162994,,,HMDB0041724 +100020273,209,62883,220730,Xenobiotics,Drug - Neurological,5817,NAMED,XXKSYIHWRBBHIC-JVWRJRKNSA-N,CCCC(C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O1)=O)CCC,valproic acid glucuronide,valproic acid glucuronide,,HMDB0000901,pubchem:88111,chemspider:79488,,,HMDB0000901 +100020276,402,62152,219058,Lipid,Sphingomyelins,3113,NAMED,VDFACZRLDXDTEB-WSYRTZMQSA-N,CCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O,"sphingomyelin (d17:1/14:0, d16:1/15:0)*","sphingomyelin (d17:1/14:0, d16:1/15:0)*",,,,,,, +100020343,209,62850,220619,Lipid,Long Chain Polyunsaturated Fatty Acid (n3 and n6),1551,NAMED,HXHZGHRLVRFQDR-HZJYTTRNSA-N,OC(CCC/C=C\C/C=C\CCCCC)=O,tetradecadienoate (14:2)*,tetradecadienoate (14:2)*,,HMDB0000560,pubchem:5312409,chemspider:4471834,,CAS:39039-37-7,HMDB0000560 +100020351,209,62852,220621,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",419,NAMED,JDXMIYHOSFNZKO-UHFFFAOYSA-N,OC(C(C(C)C)NC(N)=O)=O,N-carbamoylvaline,N-carbamoylvaline,,,pubchem:448879,chemspider:4324497,,CAS:26081-00-5,pubchem:448879 +100020360,209,62955,220839,Amino Acid,Tryptophan Metabolism,279,NAMED,BXZSKDOPGDPDEG-UHFFFAOYSA-N,OC1=CC(C(O)=O)=NC(C1=CC=C2)=C2OC,8-methoxykynurenate,8-methoxykynurenate,,HMDB0060426,pubchem:76230,chemspider:68710,kegg:C05830,CAS:2929-14-8,HMDB0060426 +100020361,400,62853,220624,Amino Acid,Urea cycle; Arginine and Proline Metabolism,489,NAMED,YCCMTCQQDULIFE-UHFFFAOYSA-N,NC1CCCNC1=O,3-amino-2-piperidone,3-amino-2-piperidone,,HMDB0000323,pubchem:5200225,chemspider:4371576,,CAS:1892-22-4,HMDB0000323 +100020371,400,63151,221884,Amino Acid,Alanine and Aspartate Metabolism,33,NAMED,QCYOIFVBYZNUNW-BYPYZUCNSA-N,C[C@@](C(O)=O)(N(C)C)[H],"N,N-dimethylalanine","N,N-dimethylalanine",,,pubchem:5488191,chemspider:4589713,,CAS:2812-31-9,pubchem:5488191 +100020372,209,63583,222852,Xenobiotics,Food Component/Plant,5215,NAMED,DWLVFWDCSFTDOD-UHFFFAOYSA-N,OC(C(C1=CNC2=C1C=CC=C2)=O)=O,3-indoleglyoxylic acid,3-indoleglyoxylic acid,,,pubchem:73863,chemspider:66497,,CAS:1477-49-2,pubchem:73863 +100020373,305,62885,220735,Xenobiotics,Chemical,6247,NAMED,KGRVJHAUYBGFFP-UHFFFAOYSA-N,CC1=CC(C(C)(C)C)=C(C(CC2=C(C(C(C)(C)C)=CC(C)=C2)O)=C1)O,"2,2'-Methylenebis(6-tert-butyl-p-cresol)","2,2'-Methylenebis(6-tert-butyl-p-cresol)",,,pubchem:8398,chemspider:8092,,CAS:119-47-1,pubchem:8398 +100020377,209,64131,233912,Xenobiotics,Food Component/Plant,5225,NAMED,WYUFTYLVLQZQNH-JAJWTYFOSA-N,O[C@H]([C@H]1O)[C@@H]([C@@H](CO)O[C@H]1OCC)O,ethyl beta-glucopyranoside,ethyl beta-glucopyranoside,,HMDB0029968,pubchem:121667,chemspider:108559,,,HMDB0029968 +100020378,209,63357,222415,Lipid,"Fatty Acid, Dicarboxylate",1710,NAMED,LPIOYESQKJFWPQ-UHFFFAOYSA-N,OC(C(O)=O)CCCCCCCC(O)=O,2-hydroxysebacate,2-hydroxysebacate,,HMDB0000424,pubchem:128458,chemspider:113866,,CAS:103963-71-9,HMDB0000424 +100020409,305,63687,223113,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,4350,NAMED,FBFZPSQPKNIVMT-ZAFYKAAXSA-N,O=C1O[C@@]([C@@H](O)CO)([H])C(OS(=O)(O)=O)=C1O,ascorbic acid 3-sulfate*,ascorbic acid 3-sulfate*,,,pubchem:11425365,chemspider:9600241,,,pubchem:11425365 +100020410,209,62530,219863,Xenobiotics,Benzoate Metabolism,4470,NAMED,SBLCKJXUMHOIBU-UHFFFAOYSA-N,O=C(NCC(O)=O)C1=CC(OS(=O)(O)=O)=CC=C1,3-hydroxyhippurate sulfate,3-hydroxyhippurate sulfate,,,pubchem:186339,chemspider:161984,,,pubchem:186339 +100020414,209,62503,219798,Amino Acid,Tryptophan Metabolism,327,NAMED,OAORYCZPERQARS-UHFFFAOYSA-N,Brc1ccc2c(CC(N)C(O)=O)c[nH]c2c1,6-bromotryptophan,6-bromotryptophan,,,pubchem:9856996,,,,pubchem:9856996 +100020416,209,62287,219260,Cofactors and Vitamins,Tocopherol Metabolism,4377,NAMED,BNVXCCQXUZCRSR-UHFFFAOYSA-N,OC1=CC2=C(C(C)=C1)OC(CCC(O)=O)(C)CC2,delta-CEHC,delta-CEHC,,,pubchem:35027084,chemspider:9710906,,CAS:84599-16-6,pubchem:35027084 +100020417,400,62862,220645,Amino Acid,Lysine Metabolism,115,NAMED,XXEWFEBMSGLYBY-ZETCQYMHSA-N,OC([C@@H](N)CCCCN(C)C)=O,"N6,N6-dimethyllysine","N6,N6-dimethyllysine",,HMDB0013287,pubchem:193344,chemspider:167778,kegg:C05545,CAS:2259-86-1,HMDB0013287 +100020478,209,62276,219247,Lipid,"Fatty Acid, Dicarboxylate",1690,NAMED,QHRHXXRXWDTFLI-HZJYTTRNSA-N,CCCCC/C=C\C/C=C\CC(O)=O,dodecadienoate (12:2)*,dodecadienoate (12:2)*,,,pubchem:25480,,,,pubchem:25480 +100020479,400,62279,219252,Amino Acid,Tryptophan Metabolism,319,NAMED,PBMNAYVZYLZVKC-UHFFFAOYSA-N,O=C(OC(C[N+](C)(C)C)CC([O-])=O)CC1=CNC2=CC=CC=C12,indoleacetoylcarnitine*,indoleacetoylcarnitine*,,,,,,, +100020480,209,62280,219253,Cofactors and Vitamins,Tocopherol Metabolism,4380,NAMED,XJAVOQFBEMHLBM-UHFFFAOYSA-N,O=S(OC1=C(C)C(C)=C2C(CCC(C)(CCC(O)=O)O2)=C1)(O)=O,gamma-CEHC sulfate,gamma-CEHC sulfate,,,,,,, +100020483,209,62286,219259,Cofactors and Vitamins,Tocopherol Metabolism,4378,NAMED,UCCZSQROJUPRKT-UHFFFAOYSA-N,OC1C(OC2=CC(C)=C3C(CCC(C)(CCC(O)=O)O3)=C2)OC(C(O)=O)C(O)C1O,delta-CEHC glucuronide,delta-CEHC glucuronide,,,,,,, +100020487,400,62309,219289,Amino Acid,Polyamine Metabolism,544,NAMED,YGIAGXACEXFIDU-UHFFFAOYSA-N,O=C(C)NCCCNCCCC(O)=O,N-acetyl-isoputreanine,N-acetyl-isoputreanine,,,pubchem:131802901,,,,pubchem:131802901 +100020491,209,62290,219263,Xenobiotics,Food Component/Plant,5009,NAMED,,,glucuronide of piperine metabolite C17H21NO3 (3)*,glucuronide of piperine metabolite C17H21NO3 (3)*,,,,,,, +100020492,209,62291,219264,Xenobiotics,Food Component/Plant,5010,NAMED,,,glucuronide of piperine metabolite C17H21NO3 (4)*,glucuronide of piperine metabolite C17H21NO3 (4)*,,,,,,, +100020493,209,62292,219265,Xenobiotics,Food Component/Plant,5011,NAMED,,,glucuronide of piperine metabolite C17H21NO3 (5)*,glucuronide of piperine metabolite C17H21NO3 (5)*,,,,,,, +100020496,209,62295,219274,Xenobiotics,Food Component/Plant,5018,NAMED,,,sulfate of piperine metabolite C16H19NO3 (2)*,sulfate of piperine metabolite C16H19NO3 (2)*,,,,,,, +100020497,209,62296,219275,Xenobiotics,Food Component/Plant,5019,NAMED,,,sulfate of piperine metabolite C16H19NO3 (3)*,sulfate of piperine metabolite C16H19NO3 (3)*,,,,,,, +100020504,209,62299,219278,Xenobiotics,Food Component/Plant,5026,NAMED,,,sulfate of piperine metabolite C18H21NO3 (3)*,sulfate of piperine metabolite C18H21NO3 (3)*,,,,,,, +100020511,209,63253,222128,Amino Acid,Tryptophan Metabolism,324,NAMED,XVOLHSHNRIWYEW-UHFFFAOYSA-N,OC(C1OC(OC2=CC=C3C(C=CN3)=C2)C(O)C(O)C1O)=O,5-hydroxyindole glucuronide,5-hydroxyindole glucuronide,,,,,,, +100020513,400,62707,220221,Amino Acid,Urea cycle; Arginine and Proline Metabolism,525,NAMED,NUZAZRCJSJHGCC-ZETCQYMHSA-N,OC([C@H](CCCCNC(N)=O)NC(C)=O)=O,N-acetylhomocitrulline,N-acetylhomocitrulline,,,,,,, +100020514,400,62711,220227,Xenobiotics,Food Component/Plant,5076,NAMED,STZOUWQDQRPMBI-ZETCQYMHSA-N,O=C(NCC)CC[C@@H](C(O)=O)NC(C)=O,N-acetyltheanine,N-acetyltheanine,,,,,,, +100020515,209,62520,219835,Xenobiotics,Chemical,6176,NAMED,HXEZIDSFDHEIIQ-UHFFFAOYSA-N,O=S(OC1=CC=C(C=CC=C2)C2=C1)(O)=O,2-naphthol sulfate,2-naphthol sulfate,,,pubchem:74428,chemspider:67020,,,pubchem:74428 +100020519,209,62533,219867,Xenobiotics,Food Component/Plant,5203,NAMED,CLCCTVXAPVYLKM-UHFFFAOYSA-N,CC1=CC=C(C)C(OS(=O)(O)=O)=C1,"(2,4 or 2,5)-dimethylphenol sulfate","(2,4 or 2,5)-dimethylphenol sulfate",,,,,,, +100020536,209,63072,221702,Xenobiotics,Benzoate Metabolism,4505,NAMED,KHZCNGJFSKSSIJ-UHFFFAOYSA-N,OC1=CC=C(CC)C=C1OS(=O)(O)=O,4-ethylcatechol sulfate,4-ethylcatechol sulfate,,,,,,, +100020541,209,63251,222126,Lipid,Androgenic Steroids,3402,NAMED,BRPLOVMHAFXVOQ-HXVIYJDASA-N,C[C@]12CC[C@@H](OC3C(O)C(O)C(O)C(C(O)=O)O3)C[C@]1([H])CC[C@]4([H])[C@]2([H])[C@@H](O)C[C@@]5(C)[C@@]4([H])CCC5=O,11beta-hydroxyandrosterone glucuronide,11beta-hydroxyandrosterone glucuronide,,HMDB0010351,,,,,HMDB0010351 +100020542,209,64418,237607,Lipid,Androgenic Steroids,3358,NAMED,BRPLOVMHAFXVOQ-KXVRARTKSA-N,O[C@@H]1[C@@]2([H])[C@](CCC3[C@]2(C)CC[C@H](O[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O)C3)([H])[C@@]5([H])[C@](C(CC5)=O)(C)C1,11beta-hydroxyetiocholanolone glucuronide*,11beta-hydroxyetiocholanolone glucuronide*,,,,,,CAS:17181-15-6, +100020545,400,63254,222161,Amino Acid,Lysine Metabolism,110,NAMED,UNPVIYLDJYPILW-VIFPVBQESA-N,OC([C@@H](NC(C)=O)CCCCN(C)C)=O,"N2-acetyl,N6,N6-dimethyllysine","N2-acetyl,N6,N6-dimethyllysine",,,,,,, +100020546,400,62954,220835,Amino Acid,Lysine Metabolism,109,NAMED,MKWKYAGEJHBUOX-QMMMGPOBSA-N,OC([C@@H](NC(C)=O)CCCCNC)=O,"N2-acetyl,N6-methyllysine","N2-acetyl,N6-methyllysine",,,,,,, +100020549,209,62571,219957,Lipid,Primary Bile Acid Metabolism,3472,NAMED,RBLDVEUUCHVWMW-LFKDYQRZSA-N,O[C@H]1[C@@]2([H])[C@]3([H])CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)[C@@H](O)C[C@]2([H])[C@@]4(C)CC[C@@H](OC5C(O)C(O)C(O)C(C(O)=O)O5)CC4C1,cholic acid glucuronide,cholic acid glucuronide,,HMDB0002577,pubchem:21252309,,,,HMDB0002577 +100020550,209,63610,222934,Lipid,Secondary Bile Acid Metabolism,3485,NAMED,NNEIBJNHWVDJBA-WOSXBVGSSA-N,O[C@H]1C[C@]2([H])[C@@]3(C)CC[C@@H](OC4C(O)C(O)C(O)C(C(O)=O)O4)CC3CC[C@@]2([H])[C@]5([H])CC[C@H]([C@H](C)CCC(O)=O)[C@@]15C,deoxycholic acid glucuronide,deoxycholic acid glucuronide,,,,,,,HMDB0002596 +100020578,209,63597,222898,Xenobiotics,Benzoate Metabolism,4507,NAMED,USWXDXYEVISELK-UHFFFAOYSA-N,OS(OC1=CC=C(CC=C)C=C1O)(=O)=O,4-allylcatechol sulfate,4-allylcatechol sulfate,,,,,,, +100020585,209,62528,219861,Xenobiotics,Tobacco Metabolite,4625,NAMED,ZAEQSKSORYMOAE-UHFFFAOYSA-N,O=S(OC1=CC=C2C(CC3=C2C=CC=C3)=C1)(O)=O,2-hydroxyfluorene sulfate,2-hydroxyfluorene sulfate,,,,,,, +100020591,400,63236,222109,Xenobiotics,Chemical,6223,NAMED,IOLHQSZMUUGACW-UHFFFAOYSA-N,OC(C1OC(OC2=CC=CN=C2)C(O)C(O)C1O)=O,3-hydroxypyridine glucuronide,3-hydroxypyridine glucuronide,,,,,,, +100020606,305,63842,223410,Xenobiotics,Food Component/Plant,5218,NAMED,GRERMCGRRAMWSD-UHFFFAOYSA-N,OC(C1OC(OC2=C(OC)C=C(C(O)=O)C=C2)C(O)C(O)C1O)=O,vanillate glucuronide,vanillate glucuronide,,HMDB0240572,,,,,HMDB0240572 +100020622,209,63857,223472,Xenobiotics,Food Component/Plant,5217,NAMED,IWRNHPTWPBSQSA-UHFFFAOYSA-N,OS(OC1=CC=C(C(OC)=O)C=C1OC)(=O)=O,methyl vanillate sulfate,methyl vanillate sulfate,,,,,,, +100020631,209,62735,220261,Lipid,Fatty Acid Metabolism (Acyl Glutamine),1785,NAMED,VCZLDSLBUPQMCV-UHFFFAOYSA-N,CCC(C)CCC(NC(CCC(N)=O)C(O)=O)=O,4-methylhexanoylglutamine,4-methylhexanoylglutamine,,,,,,, +100020676,209,64104,235213,Xenobiotics,Drug - Metabolic,5786,NAMED,TUZYXOIXSAXUGO-PZAWKZKUSA-N,O[C@H]1C[C@H](OC([C@@H](C)CC)=O)[C@@]2([H])C(C=C[C@H](C)[C@@H]2CC[C@H](C[C@H](CC(O)=O)O)O)=C1,pravastatin,pravastatin,,HMDB0005022,pubchem:54687,chemspider:49398,"kegg:DG00353,C01844,D08410",,HMDB0005022 +100020680,402,64114,234995,Xenobiotics,Drug - Respiratory,5947,NAMED,MAFMQEKGGFWBAB-UHFFFAOYSA-N,CCCCNC1=CC=C(C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)=O)C=C1,benzonatate,benzonatate,,HMDB0015006,pubchem:7699,chemspider:7413,kegg:D00242,,HMDB0015006 +100020787,209,62474,219736,Xenobiotics,Drug - Antibiotic,5486,NAMED,SDLYZOYQWKDWJG-UHFFFAOYSA-N,FC1=C(C=C(C2=C1)N(C=C(C(O)=O)C2=O)C3CC3)N(CC4)CCN4S(O)(=O)=O,sulfociprofloxacin*,sulfociprofloxacin*,,,pubchem:128781,chemspider:114121,,,pubchem:128781 +100020790,402,62477,219743,Xenobiotics,Drug - Psychoactive,5872,NAMED,PTJADDMMFYXMMG-UHFFFAOYSA-N,FC1=CC=C(C=C1)C2(CCCNC)OCC3=C2C=CC(C#N)=C3,desmethylcitalopram*,desmethylcitalopram*,,HMDB0014021,pubchem:162180,chemspider:142424,kegg:C16608,,HMDB0014021 +100020792,402,62476,219742,Xenobiotics,Drug - Psychoactive,5870,NAMED,DIOGFDCEWUUSBQ-UHFFFAOYSA-N,FC1=CC=C(C=C1)C2(CCC[N+](C)(C)[O-])OCC3=C2C=CC(C#N)=C3,citalopram N-oxide*,citalopram N-oxide*,,HMDB0060654,pubchem:10068142,chemspider:8243682,kegg:C16607,,HMDB0060654 +100020793,209,62479,219745,Xenobiotics,Drug - Psychoactive,5871,NAMED,JSYNRZJODZWUKX-UHFFFAOYSA-N,FC1=CC=C(C=C1)C2(CCC(O)=O)OCC3=C2C=CC(C#N)=C3,citalopram propionate*,citalopram propionate*,,HMDB60463,pubchem:10403174,chemspider:8578612,kegg:C16610,,HMDB60463 +100020796,209,62480,219746,Xenobiotics,Drug - Psychoactive,5881,NAMED,OBIZFSZXDHWUJZ-ANUWOGMRSA-N,O=C(O)[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)OC2=CC=C(C3=CC=CC=C23)O[C@](CCNC)([H])C4=CC=CS4,4-hydroxy duloxetine glucuronide*,4-hydroxy duloxetine glucuronide*,,HMDB0060763,pubchem:29981512,chemspider:28516882,,,HMDB0060763 +100020798,209,62481,219747,Xenobiotics,Drug - Psychoactive,5882,NAMED,XYZBSFYKOKLCKI-INIZCTEOSA-N,CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=C(C(OC)=CC=C23)OS(=O)(O)=O,5-hydroxy-6-methoxy duloxetine sulfate*,5-hydroxy-6-methoxy duloxetine sulfate*,,,,chemspider:25061067,,, +100020805,402,62484,219752,Xenobiotics,Drug - Psychoactive,5893,NAMED,JLOAJISUHPIQOX-UHFFFAOYSA-N,N1(C2=NC3=C(SC4=C2C=CC=C4)C=CC=C3)CCNCC1,N-desalkylquetiapine*,N-desalkylquetiapine*,,,pubchem:11369918,chemspider:9544835,,,pubchem:11369918 +100020810,400,62485,219753,Xenobiotics,Drug - Gastrointestinal,5743,NAMED,DFJVUWAHTQPQCV-MDWZMJQESA-N,[O-][N+](C)(C)CC1=CC=C(CSCCN([H])/C(N([H])C)=C/[N+]([O-])=O)O1,ranitidine N-oxide*,ranitidine N-oxide*,,,pubchem:62985,chemspider:2298463,,,pubchem:62985 +100020811,209,62970,221490,Xenobiotics,Drug - Cardiovascular,5665,NAMED,BPZSPAZBZFZZBN-UHFFFAOYSA-N,O=C1OC(C=CC=C2)=C2C(O)=C1C(C3=CC=CC=C3)C(O)C(C)=O,10-hydroxywarfarin,10-hydroxywarfarin,,HMDB0013884,pubchem:54692492,chemspider:19983904,,,HMDB0013884 +100020813,209,62972,221494,Xenobiotics,Drug - Cardiovascular,5664,NAMED,SKFYEJMLNMTTJA-UHFFFAOYSA-N,O=C1OC(C=C(O)C=C2)=C2C(O)=C1C(C3=CC=CC=C3)CC(C)=O,7-hydroxywarfarin,7-hydroxywarfarin,,HMDB0013886,"pubchem:54682507,54732122",chemspider:20129467,,,HMDB0013886 +100020814,209,62973,221496,Xenobiotics,Drug - Cardiovascular,5663,NAMED,IQWPEJBUOJQPDE-UHFFFAOYSA-N,O=C1C(C(C2=CC=CC=C2)CC(C)=O)=C(O)C(C=C3O)=C(C=C3)O1,6-hydroxywarfarin,6-hydroxywarfarin,,"HMDB0013883,HMDB0013880",pubchem:54682459,chemspider:10533313,,,HMDB0013883 +100020819,209,63731,223256,Lipid,Secondary Bile Acid Metabolism,3518,NAMED,DKXXSIJHWWVNMO-XROMFQGDSA-N,[H][C@@]12[C@@]3(C)CC[C@@H](OS(=O)(O)=O)C[C@@]3([H])C[C@H](O)[C@@]1([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(NCC(O)=O)=O)[C@@]4(C)CC2,glycoursodeoxycholic acid sulfate (1),glycoursodeoxycholic acid sulfate (1),,,,,,, +100020822,305,62524,219858,Xenobiotics,Food Component/Plant,4835,NAMED,WEPNMLSXEATIJK-UHFFFAOYSA-N,OC1=CC(CCC(O)=O)=CC=C1OS(O)(=O)=O,dihydrocaffeate sulfate (2),dihydrocaffeate sulfate (2),,,,,,, +100020823,209,62526,219859,Lipid,Secondary Bile Acid Metabolism,3498,NAMED,AXDXVEYHEODSPN-HVATVPOCSA-N,[H][C@@]12[C@@]3(C)CC[C@@H](OS(=O)(O)=O)C[C@@]3([H])CC[C@@]1([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)CC2,lithocholate sulfate (1),lithocholate sulfate (1),,,pubchem:451489,,,,pubchem:451489 +100020824,209,62527,219860,Lipid,Secondary Bile Acid Metabolism,3499,NAMED,AXDXVEYHEODSPN-HVATVPOCSA-N,[H][C@@]12[C@@]3(C)CC[C@@H](OS(=O)(O)=O)C[C@@]3([H])CC[C@@]1([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)CC2,lithocholic acid sulfate (2),lithocholic acid sulfate (2),,,,,,, +100020825,400,62557,219908,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)",1922,NAMED,VYEONLJQPYRKAN-UHFFFAOYSA-N,C[N+](C)(C)CC(OC(CC(O)CCC)=O)CC([O-])=O,3-hydroxyhexanoylcarnitine (1),3-hydroxyhexanoylcarnitine (1),,,,,,,HMDB0061633 +100020827,209,62567,219930,Xenobiotics,"Drug - Analgesics, Anesthetics",5387,NAMED,VOXWKXZBPMQUJH-UHFFFAOYSA-N,CSC1=CC(NC(C)=O)=CC=C1OS(O)(=O)=O,3-(methylthio)acetaminophen sulfate*,3-(methylthio)acetaminophen sulfate*,,,,,,, +100020833,209,63120,221782,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",348,NAMED,GPPUPQFYDYLTIY-UHFFFAOYSA-N,CCCCCCC(C(O)=O)=O,2-ketocaprylate,2-ketocaprylate,,HMDB13211,pubchem:67600,chemspider:60921,,CAS:328-51-8,HMDB13211 +100020837,209,63042,221621,Xenobiotics,Drug - Topical Agents,5962,NAMED,AKEUNCKRJATALU-UHFFFAOYSA-N,OC(C1=C(O)C=CC=C1O)=O,"2,6-dihydroxybenzoic acid","2,6-dihydroxybenzoic acid",,HMDB0013676,pubchem:9338,chemspider:8974,,CAS:303-07-1,HMDB0013676 +100020842,400,62819,220461,Amino Acid,Lysine Metabolism,137,NAMED,UYZSNVLEDLCWGU-UHFFFAOYSA-N,CN(C)CCCCC(O)=O,"N,N-dimethyl-5-aminovalerate","N,N-dimethyl-5-aminovalerate",,,,,,, +100020844,209,62784,220399,Lipid,Secondary Bile Acid Metabolism,3520,NAMED,GLVWZDCWCRWVFM-LBSADWJPSA-N,[H][C@@]12[C@@]3(C)CC[C@@H](OS(=O)(O)=O)C[C@@]3([H])C[C@H](O)[C@@]1([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(NCCS(=O)(O)=O)=O)[C@@]4(C)CC2,tauroursodeoxycholic acid sulfate (1),tauroursodeoxycholic acid sulfate (1),,,,,,, +100020851,209,62796,220411,Xenobiotics,Food Component/Plant,4898,NAMED,NUPWKYZXNXCOHY-UHFFFAOYSA-N,CCC1=C(OS(=O)(O)=O)C(O)=CC=C1,3-ethylcatechol sulfate (1),3-ethylcatechol sulfate (1),,,,,,, +100020852,209,62797,220412,Xenobiotics,Food Component/Plant,4899,NAMED,NUPWKYZXNXCOHY-UHFFFAOYSA-N,CCC1=C(OS(=O)(O)=O)C(O)=CC=C1,3-ethylcatechol sulfate (2),3-ethylcatechol sulfate (2),,,,,,, +100020853,209,62798,220413,Xenobiotics,Food Component/Plant,4813,NAMED,RRWBOGSYNDIRNR-UHFFFAOYSA-N,OC1=CC=C(C(C)=O)C=C1OS(=O)(O)=O,4-acetylcatechol sulfate (1),4-acetylcatechol sulfate (1),,,,,,, +100020868,400,64075,235069,Xenobiotics,Drug - Antibiotic,5530,NAMED,IEDVJHCEMCRBQM-UHFFFAOYSA-N,COc1c(OC)c(OC)cc(Cc2c(N)nc(N)nc2)c1,trimethoprim,trimethoprim,,HMDB0014583,pubchem:5578,chemspider:5376,"kegg:C01965,D00145",CAS:738-70-5,HMDB0014583 +100020870,400,64109,235091,Xenobiotics,Drug - Antibiotic,5498,NAMED,DYKFCLLONBREIL-KVUCHLLUSA-N,CN(c1c(C[C@H]2C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C([C@@]3(O)C(O)=C2C4=O)=O)c4c(O)cc1)C,minocyclin,minocyclin,,HMDB0015152,,chemspider:16735907,"kegg:D05045,C07225",CAS:10118-90-8,HMDB0015152 +100020877,400,64125,235107,Xenobiotics,Drug - Neurological,5850,NAMED,ADEBPBSSDYVVLD-UHFFFAOYSA-N,COc1c(OC)cc(C(C(CC2CCN(Cc3ccccc3)CC2)C4)=O)c4c1,donepezil,donepezil,,HMDB0005041,pubchem:3152,chemspider:3040,kegg:D07869,CAS:120014-06-4,HMDB0005041 +100020883,402,63916,223793,Xenobiotics,Drug - Metabolic,5760,NAMED,ZNNLBTZKUZBEKO-UHFFFAOYSA-N,COc1c(C(NCCc2ccc(S(=O)(NC(NC3CCCCC3)=O)=O)cc2)=O)cc(Cl)cc1,glyburide,glyburide,,HMDB0015151,pubchem:3488,chemspider:3368,"kegg:D00336,C07022",CAS:10238-21-8,HMDB0015151 +100020884,209,64107,235219,Xenobiotics,Drug - Metabolic,5759,NAMED,ZJJXGWJIGJFDTL-UHFFFAOYSA-N,Cc1ncc(C(NCCc2ccc(S(=O)(NC(NC3CCCCC3)=O)=O)cc2)=O)nc1,glipizide,glipizide,,HMDB0015200,pubchem:3478,chemspider:3359,kegg:D00335,CAS:29094-61-9,HMDB0015200 +100020886,402,64108,234985,Xenobiotics,Drug - Metabolic,5761,NAMED,FAEKWTJYAYMJKF-QHCPKHFHSA-N,CCOc1c(C(O)=O)ccc(CC(N[C@H](c2c(N3CCCCC3)cccc2)CC(C)C)=O)c1,repaglinide,repaglinide,,HMDB0015048,"pubchem:10479034,65981",chemspider:59377,"kegg:C07670,D00594",CAS:135062-02-1,HMDB0015048 +100020892,402,64124,235003,Xenobiotics,Drug - Respiratory,5944,NAMED,UCHDWCPVSPXUMX-TZIWLTJVSA-N,CC(c1c(CC[C@@H](SCC2(CC(O)=O)CC2)c3cc(/C=C/c(cc4)nc5c4ccc(Cl)c5)ccc3)cccc1)(O)C,montelukast,montelukast,,HMDB0014614,pubchem:5281040,chemspider:4444507,kegg:C07482,CAS:158966-92-8,HMDB0014614 +100020893,209,62805,220431,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",448,NAMED,XMZBEAXQGSBWLG-NSCUHMNNSA-N,OC(C(O)=O)C(O)/C=C/SC,"2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*","2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*",,HMDB0240388,,,,,HMDB0240388 +100020906,400,64100,235087,Xenobiotics,Drug - Antineoplastic,5636,NAMED,DRHKJLXJIQTDTD-OAHLLOKOSA-N,CCOc1c(OCCN[C@@H](Cc2cc(S(=O)(N)=O)c(OC)cc2)C)cccc1,tamsulosin,tamsulosin,,HMDB0014844,pubchem:129211,chemspider:114457,"kegg:D08560,C07124",CAS:106133-20-4,HMDB0014844 +100020907,402,64093,234961,Xenobiotics,"Drug - Analgesics, Anesthetics",5418,NAMED,ZRVUJXDFFKFLMG-UHFFFAOYSA-N,Cc1sc(NC(C2=C(O)c3c(S(=O)(N2C)=O)cccc3)=O)nc1,meloxicam,meloxicam,,HMDB0014952,pubchem:54677470,chemspider:10442740,"kegg:D00969,C08169",CAS:71125-38-7,HMDB0014952 +100020908,209,62813,220443,Peptide,Fibrinogen Cleavage Peptide,1180,NAMED,CCYANGYMJWBLQM-UHFFFAOYSA-N,OC(C(C)NC(C(CO)NC(C(CC1=CC=CC=C1)NC(C(CC2=CC=CC=C2)NC(CNC(C(CCC(O)=O)NC(C(CCC(O)=O)NC(C(CC(N)=O)NC(C(CC(O)=O)NC(C(CC(N)=O)NC(C(C(C)C)NC(CNC(C(CC3)NC3=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O,Fibrinopeptide B (1-13)**,Fibrinopeptide B (1-13)**,,,,,,, +100020909,402,64102,234975,Xenobiotics,Drug - Cardiovascular,5696,NAMED,PSIFNNKUMBGKDQ-UHFFFAOYSA-N,CCCCc1n(Cc2ccc(c3c(c4nnn[nH]4)cccc3)cc2)c(CO)c(Cl)n1,losartan,losartan,,HMDB0014816,pubchem:3961,,"kegg:C07072,D08146",CAS:114798-26-4,HMDB0014816 +100020914,402,64132,235009,Xenobiotics,Drug - Neurological,5837,NAMED,JURKNVYFZMSNLP-UHFFFAOYSA-N,CN(CC/C=C1c2c(C=Cc3ccccc3\1)cccc2)C,cyclobenzaprine,cyclobenzaprine,,HMDB0015060,pubchem:2895,chemspider:2792,"kegg:D07758,C06931",CAS:303-53-7,HMDB0015060 +100020917,400,63285,222267,Xenobiotics,Drug - Antiviral,5578,NAMED,XQSPYNMVSIKCOC-NTSWFWBYSA-N,O=c1n([C@@H]2CS[C@H](CO)O2)cc(F)c(N)n1,emtricitabine,emtricitabine,,HMDB0015017,pubchem:60877,chemspider:54859,"kegg:C12599,D01199",CAS:143491-57-0,HMDB0015017 +100020922,209,63282,222261,Xenobiotics,Drug - Antiviral,5572,NAMED,XPOQHMRABVBWPR-ZDUSSCGKSA-N,Clc1ccc2c([C@@](C#CC3CC3)(C(F)(F)F)OC(N2)=O)c1,efavirenz,efavirenz,,HMDB0014763,pubchem:64139,chemspider:57715,"kegg:C08088,D00896",CAS:154598-52-4,HMDB0014763 +100020929,402,63278,222250,Xenobiotics,Drug - Antiviral,5563,NAMED,NCDNCNXCDXHOMX-XGKFQTDJSA-N,CC(c1scc(CN(C(N[C@H](C(N[C@H](C[C@H](O)[C@@H](NC(OCc2scnc2)=O)Cc3ccccc3)Cc4ccccc4)=O)C(C)C)=O)C)n1)C,ritonavir,ritonavir,,HMDB0014646,pubchem:392622,chemspider:347980,kegg:D00427,CAS:155213-67-5,HMDB0014646 +100020932,402,63288,222280,Xenobiotics,Drug - Antiviral,5566,NAMED,KJHKTHWMRKYKJE-SUGCFTRWSA-N,Cc1c(OCC(N[C@H]([C@@H](O)C[C@@H](NC([C@@H](N2CCCNC2=O)C(C)C)=O)Cc3ccccc3)Cc4ccccc4)=O)c(C)ccc1,lopinavir,lopinavir,,HMDB0015539,pubchem:92727,chemspider:83706,kegg:D01425,CAS:192725-17-0,HMDB0015539 +100020934,402,63276,222246,Xenobiotics,Drug - Antiviral,5567,NAMED,RHWKPHLQXYSBKR-BMIGLBTASA-N,C[C@@H]1CCO[C@@H]2N1C(c(c3O)n(C2)cc(C(NCc4c(F)cc(F)cc4)=O)c3=O)=O,dolutegravir,dolutegravir,,,pubchem:54726191,chemspider:25051637,kegg:D10066,CAS:1051375-19-9,pubchem:54726191 +100020936,305,63286,222273,Xenobiotics,Drug - Antiviral,5568,NAMED,CZFFBEXEKNGXKS-UHFFFAOYSA-N,Cc1oc(C(NC(C)(c(nc(C(NCc2ccc(F)cc2)=O)c3O)n(C)c3=O)C)=O)nn1,raltegravir,raltegravir,,,pubchem:54671008,chemspider:16445111,"kegg:DG00666,D06676",CAS:518048-05-0,pubchem:54671008 +100020946,402,64122,235001,Xenobiotics,Drug - Psychoactive,5922,NAMED,DDLIGBOFAVUZHB-UHFFFAOYSA-N,Cc1n(c2c(C(c3c(F)cccc3)=NC4)cc(Cl)cc2)c4cn1,midazolam,midazolam,,HMDB0014821,pubchem:4192,chemspider:4047,"kegg:D00550,C07524",CAS:59467-70-8,HMDB0014821 +100020973,209,63230,222087,Xenobiotics,Chemical,6253,NAMED,UAQAOMYUJQVGMD-UHFFFAOYSA-N,CC1=NC=C(OS(=O)(O)=O)C=C1,5-hydroxy-2-methylpyridine sulfate,5-hydroxy-2-methylpyridine sulfate,,,,,,, +100020975,209,63227,222084,Xenobiotics,Chemical,6255,NAMED,GOXQGRHDLROYBT-UHFFFAOYSA-N,CC1=NC=CC=C1OS(=O)(O)=O,3-hydroxy-2-methylpyridine sulfate,3-hydroxy-2-methylpyridine sulfate,,,,,,, +100021000,402,62851,220620,Lipid,Sphingomyelins,3105,NAMED,FAVAZPKFPKOYCT-VTAPXIELSA-N,CCCCCCCCCCCCCCC(O)C(N[C@@H](COP([O-])(OCC[N+](C)(C)C)=O)[C@@H](/C=C/CCCCCCCCCCCCC)O)=O,hydroxypalmitoyl sphingomyelin (d18:1/16:0(OH))**,hydroxypalmitoyl sphingomyelin (d18:1/16:0(OH))**,,,,,,, +100021012,400,62871,220663,Xenobiotics,Food Component/Plant,4805,NAMED,PKECGHXYZFBIDX-UHFFFAOYSA-N,OCC1=CC=C(C(OC(CC([O-])=O)C[N+](C)(C)C)=O)O1,5-hydroxymethyl-2-furoylcarnitine*,5-hydroxymethyl-2-furoylcarnitine*,,,,,,, +100021065,209,63048,221638,Xenobiotics,Bacterial/Fungal,5298,NAMED,IJKRDVKGCQRKBI-UHFFFAOYSA-N,CCCCCCC1CC1CCCCCCCCCC(O)=O,lactobacillic acid,lactobacillic acid,,,pubchem:656761,chemspider:9988,,CAS:503-06-0,pubchem:656761 +100021079,400,64111,235093,Xenobiotics,Drug - Antineoplastic,5616,NAMED,KTUFNOKKBVMGRW-UHFFFAOYSA-N,Cc1c(Nc2nc(c3cnccc3)ccn2)cc(NC(c4ccc(CN5CCN(C)CC5)cc4)=O)cc1,imatinib,imatinib,,HMDB0014757,pubchem:5291,chemspider:5101,"kegg:DG00710,D08066",CAS:152459-95-5,HMDB0014757 +100021080,402,64205,237128,Xenobiotics,Drug - Antineoplastic,5635,NAMED,NKANXQFJJICGDU-QPLCGJKRSA-N,CC/C(c1ccccc1)=C(c2ccc(OCCN(C)C)cc2)\c3ccccc3,tamoxifen,tamoxifen,,HMDB14813,pubchem:2733526,chemspider:2015313,"kegg:D08559,C07108",CAS:10540-29-1,HMDB14813 +100021084,402,64134,235013,Xenobiotics,"Drug - Analgesics, Anesthetics",5445,NAMED,USSIQXCVUWKGNF-UHFFFAOYSA-N,CCC(C(c1ccccc1)(c2ccccc2)CC(N(C)C)C)=O,methadone,methadone,,HMDB0014477,pubchem:4095,chemspider:3953,"kegg:D08195,C07163",CAS:76-99-3,HMDB0014477 +100021093,209,62890,220741,Lipid,Secondary Bile Acid Metabolism,3542,NAMED,IJHJZQKOSUFQCX-WZJRQFJBSA-N,[H][C@@](CCC(NCCS(O)(=O)=O)=O)([C@]1(CC[C@]2([C@@]3([C@@H](C[C@@]4(C[C@H](S(O)(=O)=O)CC[C@@]4([C@]3(C[C@H]([C@]12C)O)[H])C)[H])O)[H])[H])[H])C,taurochenodeoxycholic acid 3-sulfate,taurochenodeoxycholic acid 3-sulfate,,HMDB0002486,pubchem:52931550,chemspider:24850141,,,HMDB0002486 +100021100,209,62918,220774,Lipid,"Fatty Acid, Dicarboxylate",1695,NAMED,MUFSRLVOUKHPIZ-OVYZBVKCSA-N,O=C(O)CCC/C=C\C/C=C\CCCCC(O)=O,tetradecadienedioate (C14:2-DC)*,tetradecadienedioate (C14:2-DC)*,,,pubchem:86018718,,,,pubchem:86018718 +100021103,209,62922,220778,Lipid,Pregnenolone Steroids,3262,NAMED,HIYOTPJZDPVBTL-HXOPQMAFSA-N,O[C@H]1C2=C[C@@H](OS(=O)(O)=O)CC[C@]2(C)C3CC[C@@]4(C)C(CCC4[C@H](O)C)C3C1,pregnenetriol sulfate*,pregnenetriol sulfate*,,,pubchem:129671303,,,,pubchem:129671303 +100021104,209,62921,220777,Lipid,Pregnenolone Steroids,3263,NAMED,KANYWSIUKWPEOE-HXOPQMAFSA-N,C[C@]12CC[C@H](OS(=O)(O)=O)C=C1[C@H](OS(=O)(O)=O)CC3C2CC[C@@]4(C)C3CCC4[C@H](O)C,pregnenetriol disulfate*,pregnenetriol disulfate*,,,,,,, +100021105,209,62923,220779,Lipid,"Fatty Acid, Dicarboxylate",1704,NAMED,NZLFRLCYQVOISV-IWQZZHSRSA-N,OC(CCCCCCCCC/C=C\CCCCCCCC(O)=O)=O,eicosenedioate (C20:1-DC)*,eicosenedioate (C20:1-DC)*,,,,,,, +100021109,400,63870,223586,Xenobiotics,"Drug - Analgesics, Anesthetics",5447,NAMED,PMCBDBWCQQBSRJ-UHFFFAOYSA-N,CCC(N(C1CCNCC1)c2ccccc2)=O,norfentanyl,norfentanyl,,HMDB0061006,pubchem:259381,chemspider:227671,,CAS:1609-66-1,HMDB0061006 +100021123,400,62959,220848,Amino Acid,Lysine Metabolism,117,NAMED,ZRJHLGYVUCPZNH-MQWKRIRWSA-N,[O-]C([C@@H](N)C(O)CCC[N+](C)(C)C)=O,"hydroxy-N6,N6,N6-trimethyllysine*","hydroxy-N6,N6,N6-trimethyllysine*",,,,,,, +100021131,402,63613,222938,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1882,NAMED,FVOVZEONZTWNTC-OUKQBFOZSA-N,CCCCCCCC/C=C/C(OC(CC([O-])=O)C[N+](C)(C)C)=O,undecenoylcarnitine (C11:1),undecenoylcarnitine (C11:1),,,,,,,HMDB0013321 +100021136,402,63361,222432,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)",1880,NAMED,YMJNFVUJNDWLND-ZHACJKMWSA-N,O=C(C/C([H])=C(CCCCCC)\[H])OC(CC([O-])=O)C[N+](C)(C)C,3-decenoylcarnitine,3-decenoylcarnitine,,,,,,, +100021140,400,63359,222427,Xenobiotics,Food Component/Plant,4750,NAMED,XDZHMFWKQXZAFO-UHFFFAOYSA-N,CC(CCC(OC(CC([O-])=O)C[N+](C)(C)C)=O)=O,levulinoylcarnitine,levulinoylcarnitine,,,,,,, +100021141,402,63358,222426,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)",1928,NAMED,VCRSQDIROUELAR-UHFFFAOYSA-N,OC(CCCCCCC)CC(OC(CC([O-])=O)C[N+](C)(C)C)=O,3-hydroxydecanoylcarnitine,3-hydroxydecanoylcarnitine,,HMDB0061636,pubchem:121454166,chemspider:59664325,,,HMDB0061636 +100021162,402,62984,221101,Lipid,Ceramide PEs,3135,NAMED,JTVNQMOIYKXJKF-WSYRTZMQSA-N,CCCCCCCCCCCCC/C=C/[C@@]([H])(O)[C@@]([H])(NC(CCCCCCCCCCCCCCC)=O)COP(O)(OCCN)=O,palmitoyl-sphingosine-phosphoethanolamine (d18:1/16:0),palmitoyl-sphingosine-phosphoethanolamine (d18:1/16:0),,,,,,,pubchem:101579382 +100021198,209,63057,221668,Lipid,Fatty Acid Metabolism (Acyl Glycine),1838,NAMED,MNYZGNSHBPLAFN-UHFFFAOYSA-N,O=C(C1=CC=CC=N1)N([H])CC(O)=O,picolinoylglycine,picolinoylglycine,,HMDB0059766,pubchem:11788622,chemspider:9963296,,CAS:5616-29-5,HMDB0059766 +100021208,209,64579,238261,Xenobiotics,Benzoate Metabolism,4531,NAMED,ILVXQMHYFMBCMJ-UHFFFAOYSA-N,C=CC(C=C1O)=CC=C1OS(=O)(O)=O,4-vinylcatechol sulfate,4-vinylcatechol sulfate,,,,,,, +100021220,305,63678,223092,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",476,NAMED,SBQWITJAJITAMM-UHFFFAOYSA-N,OC(CCC(NCCS(=O)(O)=O)=O)=O,succinoyltaurine,succinoyltaurine,,,,chemspider:20509456,,, +100021250,209,64190,236750,Xenobiotics,Food Component/Plant,4715,NAMED,VEPUCZUJLKAVNM-UHFFFAOYSA-N,CCCCCCCCCCCCCc1c(C(O)=O)c(O)ccc1,ginkgolic acid C13:0,ginkgolic acid C13:0,,HMDB38520,pubchem:161306,chemspider:141696,,CAS:20261-38-5,HMDB38520 +100021252,305,64200,236636,Xenobiotics,Food Component/Plant,4717,NAMED,YXHVCZZLWZYHSA-FPLPWBNLSA-N,CCCCCC/C=C\CCCCCCCc1c(C(O)=O)c(O)ccc1,ginkgolic acid C15:1,ginkgolic acid C15:1,,,pubchem:5281858,chemspider:4445152,kegg:C10794,CAS:22910-60-7,pubchem:5281858 +100021253,209,64092,235189,Xenobiotics,Food Component/Plant,4719,NAMED,QUVGEKPNSCFQIR-AOSYACOCSA-N,C=CC/C=C/C/C=C/CCCCCCCc1c(C(O)=O)c(O)ccc1,(15:3)-anacardic acid,(15:3)-anacardic acid,,HMDB31059,pubchem:9875131,chemspider:4534900,,CAS:103904-73-0,HMDB31059 +100021255,209,64206,236780,Xenobiotics,Food Component/Plant,4720,NAMED,MBYNDKVOZOAOIS-FPLPWBNLSA-N,CCCCCC/C=C\CCCCCCCCCc1c(C(O)=O)c(O)ccc1,ginkgolic acid C17:1,ginkgolic acid C17:1,,HMDB38522,pubchem:5469634,chemspider:4580130,,CAS:111047-30-4,HMDB38522 +100021261,400,63052,221645,Peptide,Dipeptide Derivative,653,NAMED,JCCZCUUYYHWRGX-UHFFFAOYSA-N,NC(CC(C)C)C(N1C(C(O)=O)CC(O)C1)=O,leucylhydroxyproline*,leucylhydroxyproline*,,HMDB0028930,pubchem:20847829,chemspider:20170035,,,HMDB0028930 +100021262,400,63051,221644,Peptide,Dipeptide Derivative,652,NAMED,IFZSZULHIWFRSB-UHFFFAOYSA-N,NC(C(C)CC)C(N1C(C(O)=O)CC(O)C1)=O,isoleucylhydroxyproline*,isoleucylhydroxyproline*,,HMDB0028908,pubchem:61158802,chemspider:35032815,,,HMDB0028908 +100021324,305,63589,222870,Xenobiotics,Chemical,6260,NAMED,KLXACYSQYFWVLM-UHFFFAOYSA-N,ClC1=C(O)C(C(O)=O)=C(O)C(Cl)=C1,"3,5-dichloro-2,6-dihydroxybenzoic acid","3,5-dichloro-2,6-dihydroxybenzoic acid",,,pubchem:24721632,chemspider:24339141,,,pubchem:24721632 +100021329,400,63339,222374,Xenobiotics,Food Component/Plant,5211,NAMED,BOWUOGIPSRVRSJ-RXMQYKEDSA-N,O=C1NCCCC[C@H]1N,(S)-a-amino-omega-caprolactam,(S)-a-amino-omega-caprolactam,,,pubchem:440599,chemspider:388871,kegg:C02837,CAS:21568-87-6,pubchem:440599 +100021331,209,63153,221892,Partially Characterized Molecules,Partially Characterized Molecules,6423,NAMED,IJIWKJRHDDIJKI-MVCMDAJNSA-N,CC1(C)C(OS(O)(=O)=O)CCC2(C)C1CC[C@]3(C)[C@H]2CC[C@@H]3C4(C)OC(CC4)=O,metabolonic lactone sulfate,metabolonic lactone sulfate,,,,,,, +100021363,209,63853,223434,Xenobiotics,Food Component/Plant,5219,NAMED,LOODYTDRRBLQNH-UHFFFAOYSA-N,OC1=CC=C(C=C1OC)C(NCC(O)=O)=O,vanillic acid glycine,vanillic acid glycine,,HMDB0060026,pubchem:3083688,chemspider:2340857,,,HMDB0060026 +100021372,305,63739,223275,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",449,NAMED,ONFOSYPQQXJWGS-UHFFFAOYSA-N,CSCCC(O)C(O)=O,2-hydroxy-4-(methylthio)butanoic acid,2-hydroxy-4-(methylthio)butanoic acid,,HMDB0037115,pubchem:11427,,,CAS:583-91-5,HMDB0037115 +100021374,209,63191,221986,Lipid,"Fatty Acid, Dicarboxylate",1694,NAMED,JUODHHFNSQAXKF-UHFFFAOYSA-N,CCCCCC(CCCC(O)=O)CCCC(O)=O,branched chain 14:0 dicarboxylic acid**,branched chain 14:0 dicarboxylic acid**,,,,,,, +100021464,209,63247,222122,Xenobiotics,Benzoate Metabolism,4544,NAMED,KDHGUTHHBZRIES-UHFFFAOYSA-N,OC(C1OC(OC2=CC=C(O)C=C2OC)C(O)C(O)C1O)=O,2-methoxyhydroquinone glucuronide (2),2-methoxyhydroquinone glucuronide (2),,,,,,, +100021467,305,63264,222194,Partially Characterized Molecules,Partially Characterized Molecules,6424,NAMED,,,pentose acid*,pentose acid*,,HMDB0000892,pubchem:7991,,kegg:C00803,,HMDB0000892 +100021478,209,64596,238814,Amino Acid,Histidine Metabolism,93,NAMED,MXETUSMIYKMMAT-UHFFFAOYSA-N,CN1C=NC=C1CC(O)C(O)=O,1-methyl-5-imidazolelactate,1-methyl-5-imidazolelactate,,,,chemspider:65563369,,CAS:2022510-60-5, +100021488,209,63402,222501,Xenobiotics,Food Component/Plant,4910,NAMED,RAGZUCNPTLULOL-KQJPBSFVSA-N,O[C@@](C[C@H]1O)(C(O)=O)C[C@H]([C@H]1O)OC(/C=C/C(C=C2)=CC(OC)=C2O)=O,feruloylquinate (4),feruloylquinate (4),,,,,,, +100021502,209,63436,222605,Lipid,Medium Chain Fatty Acid,1499,NAMED,WXBXVVIUZANZAU-CMDGGOBGSA-N,CCCCCCC/C=C/C(O)=O,(2 or 3)-decenoate (10:1n7 or n8),(2 or 3)-decenoate (10:1n7 or n8),,,,,,,HMDB0032396 +100021530,400,64177,236998,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",460,NAMED,CAMXXPUSAROUCX-BYPYZUCNSA-N,SC[C@@H](C(O)=O)NCCC(O)=O,S-carboxyethylcysteine,S-carboxyethylcysteine,,,,chemspider:19955529,,CAS:4033-46-9,pubchem:23618203 +100021538,209,63841,223406,Xenobiotics,Chemical,6262,NAMED,YPDHMBTYUUZFOA-UHFFFAOYSA-N,CCCCOC(CC(S(=O)(O)=O)C(OCCCC)=O)=O,dibutyl sulfosuccinate,dibutyl sulfosuccinate,,,pubchem:423891,chemspider:375186,,CAS:5144-51-4,pubchem:423891 +100021666,209,63615,222957,Partially Characterized Molecules,Partially Characterized Molecules,6431,NAMED,NIFITBVFNGQSNA-SOFGYWHQSA-N,CC(C)CCCC/C=C/C(O)=O,"branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (1)*","branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (1)*",,,,,,, +100021667,209,63616,222958,Partially Characterized Molecules,Partially Characterized Molecules,6432,NAMED,NIFITBVFNGQSNA-SOFGYWHQSA-N,CC(C)CCCC/C=C/C(O)=O,"branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (2)*","branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (2)*",,,,,,, +100021686,209,64042,233187,Xenobiotics,Food Component/Plant,5223,NAMED,MKBJQFWSHNXYFZ-UHFFFAOYSA-N,CCC1=CC(OC)=C(OS(=O)(O)=O)C=C1,4-ethyl-2-methoxyphenol sulfate,4-ethyl-2-methoxyphenol sulfate,,,,,,, +100021707,209,63681,223106,Xenobiotics,Chemical,6261,NAMED,AJSVSHDVMDXRFN-UHFFFAOYSA-N,OC(C1=C(O)C(Cl)=CC(Br)=C1O)=O,"3-bromo-5-chloro-2,6-dihydroxybenzoic acid*","3-bromo-5-chloro-2,6-dihydroxybenzoic acid*",,,pubchem:134581543,,,,pubchem:134581543 +100021709,209,63683,223108,Partially Characterized Molecules,Partially Characterized Molecules,6434,NAMED,FQSFPMAZIOPKLO-JXMROGBWSA-N,OC(/C=C/CCCC(C)CCCC)=O,"branched-chain, straight-chain, or cyclopropyl 12:1 fatty acid*","branched-chain, straight-chain, or cyclopropyl 12:1 fatty acid*",,,,,,, +100021711,209,63685,223110,Lipid,"Fatty Acid, Dicarboxylate",1683,NAMED,FRWVXIATCBRYHA-KPMZXABDSA-N,OC(/C=C/C=C/CCCCC(O)=O)=O,decadienedioic acid (C10:2-DC)**,decadienedioic acid (C10:2-DC)**,,,pubchem:17789717,,,,pubchem:17789717 +100021726,209,63699,223153,Partially Characterized Molecules,Partially Characterized Molecules,6436,NAMED,,,GlcNAc sulfate conjugate of C21H34O2 steroid**,GlcNAc sulfate conjugate of C21H34O2 steroid**,,,,,,, +100021727,209,64390,237469,Lipid,"Fatty Acid, Branched",1644,NAMED,VFMNSFWBDMRNLJ-BQBZGAKWSA-N,O=C(C[C@@]1([H])[C@@](C1)([H])CCC)O,"cis-3,4-methyleneheptanoate","cis-3,4-methyleneheptanoate",,,,,,, +100021728,402,64389,237480,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)",1857,NAMED,LNGSHJPPGDBEPT-VYAYZGMFSA-N,O=C(C[C@@]1([H])[C@@](C1)([H])CCC)OC(CC([O-])=O)C[N+](C)(C)C,"cis-3,4-methyleneheptanoylcarnitine","cis-3,4-methyleneheptanoylcarnitine",,,,,,, +100021747,209,63738,223271,Xenobiotics,Drug - Antibiotic,5457,NAMED,AVKUERGKIZMTKX-UHFFFAOYSA-N,CC1(C)C(C(O)=O)N2C(C(NC(C(N)C3=CC=CC=C3)=O)C2=O)S1,ampicillin,ampicillin,,HMDB0014559,pubchem:6249,chemspider:2089,kegg:C06574,CAS:69-53-4,HMDB0014559 +100021748,209,63734,223265,Xenobiotics,Drug - Metabolic,5804,NAMED,BQSJTQLCZDPROO-UHFFFAOYSA-N,CC1=C(C(O)=O)SC(C2=CC(C#N)=C(OCC(C)C)C=C2)=N1,febuxostat,febuxostat,,,pubchem:134018,chemspider:118173,"kegg:DG02878,D01206",CAS:144060-53-7,pubchem:134018 +100021760,400,63920,223830,Amino Acid,Lysine Metabolism,139,NAMED,FTTGAAZKBNZDCZ-LURJTMIESA-N,CC(N[C@@](CCCC(O)=O)(C(O)=O)[H])=O,N-acetyl-2-aminoadipate,N-acetyl-2-aminoadipate,,,pubchem:443992,chemspider:392027,kegg:C12986,,pubchem:443992 +100021782,402,64199,237116,Xenobiotics,Drug - Respiratory,5936,NAMED,NBQBQRKLQXVPIS-LJQANCHMSA-N,ClC1=CC=C([C@@H](C2=CC=CC=C2)N3CCN(CC(O)=O)CC3)C=C1,De(carboxymethoxy) cetirizine acetic acid,De(carboxymethoxy) cetirizine acetic acid,,,,,,CAS:942193-17-1, +100021790,305,64176,236590,Xenobiotics,Drug - Antibiotic,5464,NAMED,SVIZNTHNFAOGAB-UHFFFAOYSA-N,CC(C(N)C(O)=O)(S(O)=O)C,3-sulfinovaline,3-sulfinovaline,,,,,,CAS:98462-04-5, +100021791,209,64188,236746,Xenobiotics,Drug - Cardiovascular,5682,NAMED,JBMKAUGHUNFTOL-UHFFFAOYSA-N,Clc1cc2c(S(=O)(N=CN2)=O)cc1S(=O)(N)=O,chlorothiazide,chlorothiazide,,,,,,CAS:58-94-6, +100021792,209,64181,236732,Xenobiotics,Drug - Cardiovascular,5693,NAMED,BZKPWHYZMXOIDC-UHFFFAOYSA-N,CC(Nc1sc(S(=O)(N)=O)nn1)=O,acetazolamide,acetazolamide,,,,,,CAS:59-66-5, +100021794,305,64201,236638,Xenobiotics,Drug - Cardiovascular,5678,NAMED,NGBFQHCMQULJNZ-UHFFFAOYSA-N,Cc1cc(Nc2c(S(=O)(NC(NC(C)C)=O)=O)cncc2)ccc1,torasemide,torasemide,,,,,,CAS:56211-40-6, +100021795,209,64208,236784,Xenobiotics,Drug - Cardiovascular,5692,NAMED,AQCHWTWZEMGIFD-UHFFFAOYSA-N,Cc1c(N2C(C)Nc3c(C2=O)cc(S(=O)(N)=O)c(Cl)c3)cccc1,metolazone,metolazone,,,,,,CAS:17560-51-9, +100021839,209,64049,233195,Xenobiotics,Benzoate Metabolism,4585,NAMED,LEJCLCZOTCOTQE-UHFFFAOYSA-N,OC1=CC=C(OS(=O)(O)=O)C=C1OC,2-methoxyhydroquinone sulfate (1),2-methoxyhydroquinone sulfate (1),,,,,,, +100021840,209,64050,233196,Xenobiotics,Benzoate Metabolism,4586,NAMED,DQJWAJBJWZYKLK-UHFFFAOYSA-N,OC1=CC=C(OS(=O)(O)=O)C(OC)=C1,2-methoxyhydroquinone sulfate (2),2-methoxyhydroquinone sulfate (2),,,,,,, +100021902,402,64527,238637,Xenobiotics,Drug - Psychoactive,5914,NAMED,AAOVKJBEBIDNHE-UHFFFAOYSA-N,CN1c2c(C(c3ccccc3)=NCC1=O)cc(Cl)cc2,diazepam,diazepam,,HMDB0014967,pubchem:3016,,kegg:D00293,,HMDB0014967 +100021911,402,64532,238647,Xenobiotics,Drug - Psychoactive,5928,NAMED,SEQDDYPDSLOBDC-UHFFFAOYSA-N,CN1c2c(C(c3ccccc3)=NC(O)C1=O)cc(Cl)cc2,temazepam,temazepam,,HMDB0014376,pubchem:5391,,kegg:D00370,CAS:846-50-4,HMDB0014376 +100021918,209,64328,237314,Xenobiotics,Chemical,6178,NAMED,ICKWICRCANNIBI-UHFFFAOYSA-N,CC(C)(c1cc(C(C)(C)C)c(O)cc1)C,"2,4-di-tert-butylphenol","2,4-di-tert-butylphenol",,,,,,CAS:96-76-4, +100021931,400,64325,237307,Xenobiotics,Drug - Neurological,5810,NAMED,DHHVAGZRUROJKS-UHFFFAOYSA-N,NC(C)(C)CC1=CC=CC=C1,phentermine,phentermine,,,,,,CAS:122-09-8, +100021990,400,64393,237477,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)",1925,NAMED,RCXSFDNDEVSQNG-UHFFFAOYSA-N,[O-]C(CC(OC(C(O)CCCCCC)=O)C[N+](C)(C)C)=O,3-hydroxyoctanoylcarnitine (1),3-hydroxyoctanoylcarnitine (1),,,,,,, +100021991,400,64394,237478,Lipid,"Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)",1926,NAMED,RCXSFDNDEVSQNG-UHFFFAOYSA-N,[O-]C(CC(OC(C(O)CCCCCC)=O)C[N+](C)(C)C)=O,3-hydroxyoctanoylcarnitine (2),3-hydroxyoctanoylcarnitine (2),,,,,,, +100021992,209,64386,237461,Lipid,Fatty Acid Metabolism (Acyl Glycine),1815,NAMED,FFFQOVJTIDIKQJ-YUMQZZPRSA-N,O=C(NCC(O)=O)C[C@@H]1C[C@@H]1CCC,"cis-3,4-methyleneheptanoylglycine","cis-3,4-methyleneheptanoylglycine",,,,,,, +100021999,402,64550,238683,Xenobiotics,Drug - Antibiotic,5539,NAMED,DYLGFOYVTXJFJP-MYYYXRDXSA-N,CCCCN(CC(O)C1=CC(Cl)=CC2=C1C3=C(C=C(Cl)C=C3)/C2=C/C4=CC=C(Cl)C=C4)CCCC,lumefantrine,lumefantrine,,HMDB0015653,pubchem:6437380,,kegg:D03821,,HMDB0015653 +100022003,209,64403,237531,Partially Characterized Molecules,Partially Characterized Molecules,6444,NAMED,,,"bilirubin degradation product, C16H18N2O5 (1)**","bilirubin degradation product, C16H18N2O5 (1)**",,,,,,, +100022004,209,64404,237533,Partially Characterized Molecules,Partially Characterized Molecules,6445,NAMED,,,"bilirubin degradation product, C16H18N2O5 (2)**","bilirubin degradation product, C16H18N2O5 (2)**",,,,,,, +100022005,209,64409,237542,Partially Characterized Molecules,Partially Characterized Molecules,6446,NAMED,,,"bilirubin degradation product, C17H18N2O4 (1)**","bilirubin degradation product, C17H18N2O4 (1)**",,,,,,, +100022006,209,64407,237539,Partially Characterized Molecules,Partially Characterized Molecules,6447,NAMED,,,"bilirubin degradation product, C17H18N2O4 (2)**","bilirubin degradation product, C17H18N2O4 (2)**",,,,,,, +100022007,209,64408,237541,Partially Characterized Molecules,Partially Characterized Molecules,6448,NAMED,,,"bilirubin degradation product, C17H18N2O4 (3)**","bilirubin degradation product, C17H18N2O4 (3)**",,,,,,, +100022008,209,64405,237535,Partially Characterized Molecules,Partially Characterized Molecules,6449,NAMED,,,"bilirubin degradation product, C17H20N2O5 (1)**","bilirubin degradation product, C17H20N2O5 (1)**",,,,,,, +100022009,209,64406,237537,Partially Characterized Molecules,Partially Characterized Molecules,6450,NAMED,,,"bilirubin degradation product, C17H20N2O5 (2)**","bilirubin degradation product, C17H20N2O5 (2)**",,,,,,, +100022013,209,64411,237545,Lipid,Corticosteroids,3311,NAMED,OZINUFSVVJAFHD-LUPKFNMHSA-N,[H][C@@]12[C@@]3(C)CC[C@@H](OC4OC(C(O)=O)C(O)C(O)C4O)C[C@@]3([H])CC[C@@]1([H])[C@]5([H])CC[C@@](C(CO)=O)(O)[C@@]5(C)C[C@@H]2O,tetrahydrocortisol glucuronide,tetrahydrocortisol glucuronide,,,,,,, +100022014,209,64414,237567,Partially Characterized Molecules,Partially Characterized Molecules,6451,NAMED,,,"bilirubin degradation product, C16H18N2O5 (3)**","bilirubin degradation product, C16H18N2O5 (3)**",,,,,,, +100022015,209,64415,237569,Partially Characterized Molecules,Partially Characterized Molecules,6452,NAMED,,,"bilirubin degradation product, C16H18N2O5 (4)**","bilirubin degradation product, C16H18N2O5 (4)**",,,,,,, +100022041,400,64571,238237,Peptide,Modified Peptides,1219,NAMED,VOWFCBSRZKGKTF-UHFFFAOYSA-N,O=C(N1CCCC1C([O-])=O)C2CCC[N+]2(C)C,"N,N-dimethyl-pro-pro","N,N-dimethyl-pro-pro",,,,,,, +100022120,400,64568,238235,Amino Acid,Tryptophan Metabolism,263,NAMED,YLEQTOAIAOPFBY-UHFFFAOYSA-N,OC(C(N)(C)N(C1=C(C2)C=CC=C1)C2=O)=O,oxindolylalanine,oxindolylalanine,,,pubchem:20977764,,,,pubchem:20977764 +100022127,209,64591,238327,Lipid,Corticosteroids,3324,NAMED,QUOCEDQXFGCYTL-QMELEVSMSA-N,[H][C@@]12C[C@H](OC3C(O)C(O)C(O)C(C(O)=O)O3)CC[C@]1(C)[C@@]([C@@]4([H])CC2)([H])C(C[C@@]5(C)[C@@]4([H])CC[C@]5(O)C(CO)=O)=O,tetrahydrocortisone glucuronide (5),tetrahydrocortisone glucuronide (5),,,,,,, +100022172,209,64623,239167,Xenobiotics,Chemical,6349,NAMED,QZHDEAJFRJCDMF-UHFFFAOYSA-N,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(O)=O,perfluorohexanesulfonate (PFHxS),perfluorohexanesulfonate (PFHxS),,HMDB0094700,,,,CAS:355-46-4,HMDB0094700 +999907765,209,46590,146351,,,,UNNAMED,,,X-07765,X-07765,,,,,,, +999910458,209,47478,148974,,,,UNNAMED,,,X-10458,X-10458,,,,,,, +999911299,209,46592,146353,,,,UNNAMED,,,X-11299,X-11299,,,,,,, +999911308,209,46390,145473,,,,UNNAMED,,,X-11308,X-11308,,,,,,, +999911315,209,49592,161333,,,,UNNAMED,,,X-11315,X-11315,,,,,,, +999911372,209,46594,146355,,,,UNNAMED,,,X-11372,X-11372,,,,,,, +999911381,209,46347,145026,,,,UNNAMED,,,X-11381,X-11381,,,,,,, +999911444,209,46460,145547,,,,UNNAMED,,,X-11444,X-11444,,,,,,, +999911470,209,46601,149582,,,,UNNAMED,,,X-11470,X-11470,,,,,,, +999911478,209,46602,146364,,,,UNNAMED,,,X-11478,X-11478,,,,,,, +999911483,209,47650,149583,,,,UNNAMED,,,X-11483,X-11483,,,,,,, +999911612,209,47431,148921,,,,UNNAMED,,,X-11612,X-11612,,,,,,, +999911632,209,47493,148992,,,,UNNAMED,,,X-11632,X-11632,,,,,,, +999911787,209,33132,219196,,,,UNNAMED,,,X-11787,X-11787,,,,,,, +999911795,400,33140,156004,,,,UNNAMED,,,X-11795,X-11795,,,,,,, +999911843,209,46466,145553,,,,UNNAMED,,,X-11843,X-11843,,,,,,, +999911847,209,46488,145575,,,,UNNAMED,,,X-11847,X-11847,,,,,,, +999911849,209,46607,146369,,,,UNNAMED,,,X-11849,X-11849,,,,,,, +999911850,209,46507,145594,,,,UNNAMED,,,X-11850,X-11850,,,,,,, +999911852,209,46521,145608,,,,UNNAMED,,,X-11852,X-11852,,,,,,, +999911858,209,47654,149587,,,,UNNAMED,,,X-11858,X-11858,,,,,,, +999911861,209,47655,149588,,,,UNNAMED,,,X-11861,X-11861,,,,,,, +999911880,209,46608,146370,,,,UNNAMED,,,X-11880,X-11880,,,,,,, +999911979,209,47508,149008,,,,UNNAMED,,,X-11979,X-11979,,,,,,, +999912007,209,46610,146372,,,,UNNAMED,,,X-12007,X-12007,,,,,,, +999912013,209,46611,146373,,,,UNNAMED,,,X-12013,X-12013,,,,,,, +999912026,209,47905,150050,,,,UNNAMED,,,X-12026,X-12026,,,,,,, +999912027,209,47510,149010,,,,UNNAMED,,,X-12027,X-12027,,,,,,, +999912100,400,47687,157560,,,,UNNAMED,,,X-12100,X-12100,,,,,,, +999912101,400,47642,157543,,,,UNNAMED,,,X-12101,X-12101,,,,,,, +999912104,209,52597,165325,,,,UNNAMED,,,X-12104,X-12104,,,,,,, +999912111,209,52797,165636,,,,UNNAMED,,,X-12111,X-12111,,,,,,, +999912112,400,47690,157563,,,,UNNAMED,,,X-12112,X-12112,,,,,,, +999912117,400,47695,157567,,,,UNNAMED,,,X-12117,X-12117,,,,,,, +999912125,400,47643,157544,,,,UNNAMED,,,X-12125,X-12125,,,,,,, +999912127,400,47702,157574,,,,UNNAMED,,,X-12127,X-12127,,,,,,, +999912193,209,46985,148238,,,,UNNAMED,,,X-12193,X-12193,,,,,,, +999912216,209,46613,146375,,,,UNNAMED,,,X-12216,X-12216,,,,,,, +999912221,209,47911,150059,,,,UNNAMED,,,X-12221,X-12221,,,,,,, +999912261,209,47657,149590,,,,UNNAMED,,,X-12261,X-12261,,,,,,, +999912262,209,47914,150064,,,,UNNAMED,,,X-12262,X-12262,,,,,,, +999912283,400,47708,157579,,,,UNNAMED,,,X-12283,X-12283,,,,,,, +999912306,209,47917,150069,,,,UNNAMED,,,X-12306,X-12306,,,,,,, +999912407,209,46615,146377,,,,UNNAMED,,,X-12407,X-12407,,,,,,, +999912411,209,46616,146378,,,,UNNAMED,,,X-12411,X-12411,,,,,,, +999912456,209,47639,149571,,,,UNNAMED,,,X-12456,X-12456,,,,,,, +999912462,400,46620,157261,,,,UNNAMED,,,X-12462,X-12462,,,,,,, +999912544,209,46510,145597,,,,UNNAMED,,,X-12544,X-12544,,,,,,, +999912680,400,47437,157418,,,,UNNAMED,,,X-12680,X-12680,,,,,,, +999912689,400,47719,157589,,,,UNNAMED,,,X-12689,X-12689,,,,,,, +999912701,209,46962,148215,,,,UNNAMED,,,X-12701,X-12701,,,,,,, +999912707,209,47929,150086,,,,UNNAMED,,,X-12707,X-12707,,,,,,, +999912713,209,47932,150090,,,,UNNAMED,,,X-12713,X-12713,,,,,,, +999912714,209,46318,144553,,,,UNNAMED,,,X-12714,X-12714,,,,,,, +999912718,209,46973,148226,,,,UNNAMED,,,X-12718,X-12718,,,,,,, +999912726,209,47936,150096,,,,UNNAMED,,,X-12726,X-12726,,,,,,, +999912729,209,46623,146385,,,,UNNAMED,,,X-12729,X-12729,,,,,,, +999912730,209,47937,150100,,,,UNNAMED,,,X-12730,X-12730,,,,,,, +999912731,209,47938,150102,,,,UNNAMED,,,X-12731,X-12731,,,,,,, +999912738,209,47940,150105,,,,UNNAMED,,,X-12738,X-12738,,,,,,, +999912740,209,46627,146567,,,,UNNAMED,,,X-12740,X-12740,,,,,,, +999912753,400,47723,157593,,,,UNNAMED,,,X-12753,X-12753,,,,,,, +999912798,400,46624,157263,,,,UNNAMED,,,X-12798,X-12798,,,,,,, +999912812,209,46986,148239,,,,UNNAMED,,,X-12812,X-12812,,,,,,, +999912816,209,46630,146570,,,,UNNAMED,,,X-12816,X-12816,,,,,,, +999912818,209,47943,150120,,,,UNNAMED,,,X-12818,X-12818,,,,,,, +999912822,209,46997,148250,,,,UNNAMED,,,X-12822,X-12822,,,,,,, +999912830,209,47662,149595,,,,UNNAMED,,,X-12830,X-12830,,,,,,, +999912839,209,47014,148267,,,,UNNAMED,,,X-12839,X-12839,,,,,,, +999912844,209,46633,146573,,,,UNNAMED,,,X-12844,X-12844,,,,,,, +999912847,209,46364,145065,,,,UNNAMED,,,X-12847,X-12847,,,,,,, +999912849,209,46636,146576,,,,UNNAMED,,,X-12849,X-12849,,,,,,, +999912851,209,46639,146579,,,,UNNAMED,,,X-12851,X-12851,,,,,,, +999912906,209,47955,150146,,,,UNNAMED,,,X-12906,X-12906,,,,,,, +999913007,209,47203,148680,,,,UNNAMED,,,X-13007,X-13007,,,,,,, +999913431,402,47788,160155,,,,UNNAMED,,,X-13431,X-13431,,,,,,, +999913507,400,47439,157420,,,,UNNAMED,,,X-13507,X-13507,,,,,,, +999913553,209,47959,150152,,,,UNNAMED,,,X-13553,X-13553,,,,,,, +999913658,209,47664,149597,,,,UNNAMED,,,X-13658,X-13658,,,,,,, +999913684,400,47790,157611,,,,UNNAMED,,,X-13684,X-13684,,,,,,, +999913695,209,47962,150157,,,,UNNAMED,,,X-13695,X-13695,,,,,,, +999913723,209,47965,150161,,,,UNNAMED,,,X-13723,X-13723,,,,,,, +999913726,209,47967,150163,,,,UNNAMED,,,X-13726,X-13726,,,,,,, +999913728,209,46645,146585,,,,UNNAMED,,,X-13728,X-13728,,,,,,, +999913729,209,47971,150167,,,,UNNAMED,,,X-13729,X-13729,,,,,,, +999913844,209,47977,150176,,,,UNNAMED,,,X-13844,X-13844,,,,,,, +999913846,209,47978,150178,,,,UNNAMED,,,X-13846,X-13846,,,,,,, +999913866,209,46417,145500,,,,UNNAMED,,,X-13866,X-13866,,,,,,, +999914056,400,46632,157266,,,,UNNAMED,,,X-14056,X-14056,,,,,,, +999914904,209,47204,148681,,,,UNNAMED,,,X-14904,X-14904,,,,,,, +999914939,209,46657,146598,,,,UNNAMED,,,X-14939,X-14939,,,,,,, +999915220,209,46658,146599,,,,UNNAMED,,,X-15220,X-15220,,,,,,, +999915245,209,46661,146603,,,,UNNAMED,,,X-15245,X-15245,,,,,,, +999915461,400,46283,157144,,,,UNNAMED,,,X-15461,X-15461,,,,,,, +999915486,209,46266,144512,,,,UNNAMED,,,X-15486,X-15486,,,,,,, +999915503,209,46977,148230,,,,UNNAMED,,,X-15503,X-15503,,,,,,, +999915674,209,46665,146609,,,,UNNAMED,,,X-15674,X-15674,,,,,,, +999915728,209,46666,146611,,,,UNNAMED,,,X-15728,X-15728,,,,,,, +999915806,209,47263,148740,,,,UNNAMED,,,X-15806,X-15806,,,,,,, +999916087,209,47988,150190,,,,UNNAMED,,,X-16087,X-16087,,,,,,, +999916124,209,46461,145548,,,,UNNAMED,,,X-16124,X-16124,,,,,,, +999916397,400,47802,157623,,,,UNNAMED,,,X-16397,X-16397,,,,,,, +999916580,400,47804,157625,,,,UNNAMED,,,X-16580,X-16580,,,,,,, +999916649,209,47992,150196,,,,UNNAMED,,,X-16649,X-16649,,,,,,, +999916935,209,46681,146628,,,,UNNAMED,,,X-16935,X-16935,,,,,,, +999916938,209,46511,145598,,,,UNNAMED,,,X-16938,X-16938,,,,,,, +999916964,209,46685,146632,,,,UNNAMED,,,X-16964,X-16964,,,,,,, +999917010,209,47993,150197,,,,UNNAMED,,,X-17010,X-17010,,,,,,, +999917146,209,46691,146642,,,,UNNAMED,,,X-17146,X-17146,,,,,,, +999917162,402,47806,160173,,,,UNNAMED,,,X-17162,X-17162,,,,,,, +999917301,400,47808,157629,,,,UNNAMED,,,X-17301,X-17301,,,,,,, +999917304,400,47796,157617,,,,UNNAMED,,,X-17304,X-17304,,,,,,, +999917306,400,40104,156712,,,,UNNAMED,,,X-17306,X-17306,,,,,,, +999917325,209,46672,146618,,,,UNNAMED,,,X-17325,X-17325,,,,,,, +999917335,402,47820,160187,,,,UNNAMED,,,X-17335,X-17335,,,,,,, +999917343,209,47995,150199,,,,UNNAMED,,,X-17343,X-17343,,,,,,, +999917346,209,47997,150201,,,,UNNAMED,,,X-17346,X-17346,,,,,,, +999917348,209,46989,148242,,,,UNNAMED,,,X-17348,X-17348,,,,,,, +999917351,209,48001,150205,,,,UNNAMED,,,X-17351,X-17351,,,,,,, +999917353,209,48003,150207,,,,UNNAMED,,,X-17353,X-17353,,,,,,, +999917354,209,47009,148262,,,,UNNAMED,,,X-17354,X-17354,,,,,,, +999917357,209,48009,150214,,,,UNNAMED,,,X-17357,X-17357,,,,,,, +999917361,209,48013,150218,,,,UNNAMED,,,X-17361,X-17361,,,,,,, +999917365,209,46976,148229,,,,UNNAMED,,,X-17365,X-17365,,,,,,, +999917367,209,46994,148247,,,,UNNAMED,,,X-17367,X-17367,,,,,,, +999917398,209,48051,150257,,,,UNNAMED,,,X-17398,X-17398,,,,,,, +999917438,209,46705,146667,,,,UNNAMED,,,X-17438,X-17438,,,,,,, +999917653,209,46707,146670,,,,UNNAMED,,,X-17653,X-17653,,,,,,, +999917654,209,46709,146673,,,,UNNAMED,,,X-17654,X-17654,,,,,,, +999917673,209,48021,150227,,,,UNNAMED,,,X-17673,X-17673,,,,,,, +999917674,209,46969,148222,,,,UNNAMED,,,X-17674,X-17674,,,,,,, +999917676,209,46970,148223,,,,UNNAMED,,,X-17676,X-17676,,,,,,, +999917685,209,48025,150231,,,,UNNAMED,,,X-17685,X-17685,,,,,,, +999917686,209,48026,150232,,,,UNNAMED,,,X-17686,X-17686,,,,,,, +999917688,209,48027,150233,,,,UNNAMED,,,X-17688,X-17688,,,,,,, +999917689,209,48028,150234,,,,UNNAMED,,,X-17689,X-17689,,,,,,, +999917690,209,46710,146674,,,,UNNAMED,,,X-17690,X-17690,,,,,,, +999918240,209,48041,150247,,,,UNNAMED,,,X-18240,X-18240,,,,,,, +999918345,209,47342,148819,,,,UNNAMED,,,X-18345,X-18345,,,,,,, +999918779,209,46687,146634,,,,UNNAMED,,,X-18779,X-18779,,,,,,, +999918838,209,48046,150252,,,,UNNAMED,,,X-18838,X-18838,,,,,,, +999918886,209,48047,150253,,,,UNNAMED,,,X-18886,X-18886,,,,,,, +999918887,209,47301,148778,,,,UNNAMED,,,X-18887,X-18887,,,,,,, +999918888,209,48048,150254,,,,UNNAMED,,,X-18888,X-18888,,,,,,, +999918899,209,47670,149604,,,,UNNAMED,,,X-18899,X-18899,,,,,,, +999918901,209,46690,146640,,,,UNNAMED,,,X-18901,X-18901,,,,,,, +999918913,209,46695,146647,,,,UNNAMED,,,X-18913,X-18913,,,,,,, +999918921,209,47671,149605,,,,UNNAMED,,,X-18921,X-18921,,,,,,, +999918922,209,46700,146656,,,,UNNAMED,,,X-18922,X-18922,,,,,,, +999918935,209,48049,150255,,,,UNNAMED,,,X-18935,X-18935,,,,,,, +999919141,209,46701,146658,,,,UNNAMED,,,X-19141,X-19141,,,,,,, +999919183,209,47672,149606,,,,UNNAMED,,,X-19183,X-19183,,,,,,, +999919299,209,47673,149607,,,,UNNAMED,,,X-19299,X-19299,,,,,,, +999921258,209,46259,144401,,,,UNNAMED,,,X-21258,X-21258,,,,,,, +999921285,209,46294,144527,,,,UNNAMED,,,X-21285,X-21285,,,,,,, +999921286,209,46295,144528,,,,UNNAMED,,,X-21286,X-21286,,,,,,, +999921310,209,46354,145053,,,,UNNAMED,,,X-21310,X-21310,,,,,,, +999921312,209,46356,145055,,,,UNNAMED,,,X-21312,X-21312,,,,,,, +999921315,209,46359,145058,,,,UNNAMED,,,X-21315,X-21315,,,,,,, +999921319,209,46363,145064,,,,UNNAMED,,,X-21319,X-21319,,,,,,, +999921327,209,46371,145072,,,,UNNAMED,,,X-21327,X-21327,,,,,,, +999921339,209,46384,145467,,,,UNNAMED,,,X-21339,X-21339,,,,,,, +999921353,209,46398,145481,,,,UNNAMED,,,X-21353,X-21353,,,,,,, +999921364,209,46409,145492,,,,UNNAMED,,,X-21364,X-21364,,,,,,, +999921383,209,46428,145511,,,,UNNAMED,,,X-21383,X-21383,,,,,,, +999921441,209,46486,145573,,,,UNNAMED,,,X-21441,X-21441,,,,,,, +999921442,209,46487,145574,,,,UNNAMED,,,X-21442,X-21442,,,,,,, +999921467,209,46512,145599,,,,UNNAMED,,,X-21467,X-21467,,,,,,, +999921470,209,46515,145602,,,,UNNAMED,,,X-21470,X-21470,,,,,,, +999921471,209,46516,145603,,,,UNNAMED,,,X-21471,X-21471,,,,,,, +999921733,209,46902,148140,,,,UNNAMED,,,X-21733,X-21733,,,,,,, +999921736,209,46905,148143,,,,UNNAMED,,,X-21736,X-21736,,,,,,, +999921752,209,46923,148161,,,,UNNAMED,,,X-21752,X-21752,,,,,,, +999921788,209,46964,148217,,,,UNNAMED,,,X-21788,X-21788,,,,,,, +999921796,209,46972,148225,,,,UNNAMED,,,X-21796,X-21796,,,,,,, +999921803,209,46980,148233,,,,UNNAMED,,,X-21803,X-21803,,,,,,, +999921807,209,46984,148237,,,,UNNAMED,,,X-21807,X-21807,,,,,,, +999921815,209,46992,148245,,,,UNNAMED,,,X-21815,X-21815,,,,,,, +999921816,209,46993,148246,,,,UNNAMED,,,X-21816,X-21816,,,,,,, +999921821,209,46998,148251,,,,UNNAMED,,,X-21821,X-21821,,,,,,, +999921829,209,47006,148259,,,,UNNAMED,,,X-21829,X-21829,,,,,,, +999921831,209,47008,148261,,,,UNNAMED,,,X-21831,X-21831,,,,,,, +999921834,209,47011,148264,,,,UNNAMED,,,X-21834,X-21834,,,,,,, +999921840,209,47017,148270,,,,UNNAMED,,,X-21840,X-21840,,,,,,, +999921959,209,47205,148682,,,,UNNAMED,,,X-21959,X-21959,,,,,,, +999922162,400,47417,157401,,,,UNNAMED,,,X-22162,X-22162,,,,,,, +999922776,209,48081,150295,,,,UNNAMED,,,X-22776,X-22776,,,,,,, +999922834,209,48185,153109,,,,UNNAMED,,,X-22834,X-22834,,,,,,, +999923276,209,48972,160567,,,,UNNAMED,,,X-23276,X-23276,,,,,,, +999923587,400,49463,161125,,,,UNNAMED,,,X-23587,X-23587,,,,,,, +999923593,400,49469,161131,,,,UNNAMED,,,X-23593,X-23593,,,,,,, +999923636,400,49512,161176,,,,UNNAMED,,,X-23636,X-23636,,,,,,, +999923639,400,49515,161179,,,,UNNAMED,,,X-23639,X-23639,,,,,,, +999923641,402,49517,161185,,,,UNNAMED,,,X-23641,X-23641,,,,,,, +999923644,400,49521,161202,,,,UNNAMED,,,X-23644,X-23644,,,,,,, +999923648,400,49525,161206,,,,UNNAMED,,,X-23648,X-23648,,,,,,, +999923653,400,49530,161211,,,,UNNAMED,,,X-23653,X-23653,,,,,,, +999923654,400,49531,161212,,,,UNNAMED,,,X-23654,X-23654,,,,,,, +999923655,400,49532,161213,,,,UNNAMED,,,X-23655,X-23655,,,,,,, +999923659,400,49536,161217,,,,UNNAMED,,,X-23659,X-23659,,,,,,, +999923662,400,49539,161220,,,,UNNAMED,,,X-23662,X-23662,,,,,,, +999923665,400,49542,161233,,,,UNNAMED,,,X-23665,X-23665,,,,,,, +999923666,400,49543,161234,,,,UNNAMED,,,X-23666,X-23666,,,,,,, +999923678,402,49555,161246,,,,UNNAMED,,,X-23678,X-23678,,,,,,, +999923680,402,49557,161248,,,,UNNAMED,,,X-23680,X-23680,,,,,,, +999923739,400,49637,161456,,,,UNNAMED,,,X-23739,X-23739,,,,,,, +999923767,402,49665,161486,,,,UNNAMED,,,X-23767,X-23767,,,,,,, +999923780,400,49679,161531,,,,UNNAMED,,,X-23780,X-23780,,,,,,, +999923782,402,49681,161533,,,,UNNAMED,,,X-23782,X-23782,,,,,,, +999923787,209,49688,161555,,,,UNNAMED,,,X-23787,X-23787,,,,,,, +999923974,209,49883,161829,,,,UNNAMED,,,X-23974,X-23974,,,,,,, +999923997,400,52025,164326,,,,UNNAMED,,,X-23997,X-23997,,,,,,, +999924307,209,52502,165212,,,,UNNAMED,,,X-24307,X-24307,,,,,,, +999924328,209,52524,165251,,,,UNNAMED,,,X-24328,X-24328,,,,,,, +999924334,209,52530,165257,,,,UNNAMED,,,X-24334,X-24334,,,,,,, +999924337,209,52533,165260,,,,UNNAMED,,,X-24337,X-24337,,,,,,, +999924341,209,52537,165264,,,,UNNAMED,,,X-24341,X-24341,,,,,,, +999924344,209,52540,165267,,,,UNNAMED,,,X-24344,X-24344,,,,,,, +999924349,209,52545,165272,,,,UNNAMED,,,X-24349,X-24349,,,,,,, +999924352,209,52548,165275,,,,UNNAMED,,,X-24352,X-24352,,,,,,, +999924411,400,52640,165393,,,,UNNAMED,,,X-24411,X-24411,,,,,,, +999924418,209,52647,165400,,,,UNNAMED,,,X-24418,X-24418,,,,,,, +999924431,400,52661,165416,,,,UNNAMED,,,X-24431,X-24431,,,,,,, +999924456,400,52773,165608,,,,UNNAMED,,,X-24456,X-24456,,,,,,, +999924475,400,52792,165631,,,,UNNAMED,,,X-24475,X-24475,,,,,,, +999924494,209,52813,165658,,,,UNNAMED,,,X-24494,X-24494,,,,,,, +999924518,400,52839,165684,,,,UNNAMED,,,X-24518,X-24518,,,,,,, +999924531,400,52852,165697,,,,UNNAMED,,,X-24531,X-24531,,,,,,, +999924541,209,52862,165708,,,,UNNAMED,,,X-24541,X-24541,,,,,,, +999924544,209,52865,165711,,,,UNNAMED,,,X-24544,X-24544,,,,,,, +999924546,209,52867,165713,,,,UNNAMED,,,X-24546,X-24546,,,,,,, +999924570,209,52891,165737,,,,UNNAMED,,,X-24570,X-24570,,,,,,, +999924571,209,52892,165738,,,,UNNAMED,,,X-24571,X-24571,,,,,,, +999924572,209,52893,165739,,,,UNNAMED,,,X-24572,X-24572,,,,,,, +999924575,209,52896,165742,,,,UNNAMED,,,X-24575,X-24575,,,,,,, +999924576,209,52897,165743,,,,UNNAMED,,,X-24576,X-24576,,,,,,, +999924577,209,52898,165744,,,,UNNAMED,,,X-24577,X-24577,,,,,,, +999924578,305,52899,219963,,,,UNNAMED,,,X-24578,X-24578,,,,,,, +999924579,209,52900,165746,,,,UNNAMED,,,X-24579,X-24579,,,,,,, +999924588,209,52909,165756,,,,UNNAMED,,,X-24588,X-24588,,,,,,, +999924657,209,53085,166472,,,,UNNAMED,,,X-24657,X-24657,,,,,,, +999924669,209,53097,166484,,,,UNNAMED,,,X-24669,X-24669,,,,,,, +999924736,400,53172,166597,,,,UNNAMED,,,X-24736,X-24736,,,,,,, +999924757,209,54695,180942,,,,UNNAMED,,,X-24757,X-24757,,,,,,, +999924762,209,54700,180947,,,,UNNAMED,,,X-24762,X-24762,,,,,,, +999924812,400,54840,207726,,,,UNNAMED,,,X-24812,X-24812,,,,,,, +999924947,209,57714,213216,,,,UNNAMED,,,X-24947,X-24947,,,,,,, +999924949,209,57716,213218,,,,UNNAMED,,,X-24949,X-24949,,,,,,, +999924951,209,57718,213220,,,,UNNAMED,,,X-24951,X-24951,,,,,,, +999924953,209,57720,213222,,,,UNNAMED,,,X-24953,X-24953,,,,,,, +999924970,400,57754,213353,,,,UNNAMED,,,X-24970,X-24970,,,,,,, +999925109,400,61682,217977,,,,UNNAMED,,,X-25109,X-25109,,,,,,, +999925172,400,62151,219057,,,,UNNAMED,,,X-25172,X-25172,,,,,,, +999925217,400,62403,219550,,,,UNNAMED,,,X-25217,X-25217,,,,,,, +999925265,400,62494,219776,,,,UNNAMED,,,X-25265,X-25265,,,,,,, +999925267,400,62496,219778,,,,UNNAMED,,,X-25267,X-25267,,,,,,, +999925271,400,62500,219782,,,,UNNAMED,,,X-25271,X-25271,,,,,,, +999925279,209,62521,219836,,,,UNNAMED,,,X-25279,X-25279,,,,,,, +999925343,400,62636,220135,,,,UNNAMED,,,X-25343,X-25343,,,,,,, +999925371,209,62664,220176,,,,UNNAMED,,,X-25371,X-25371,,,,,,, +999925417,400,62714,220232,,,,UNNAMED,,,X-25417,X-25417,,,,,,, +999925419,400,62716,220234,,,,UNNAMED,,,X-25419,X-25419,,,,,,, +999925420,400,62717,220235,,,,UNNAMED,,,X-25420,X-25420,,,,,,, +999925422,400,62719,220237,,,,UNNAMED,,,X-25422,X-25422,,,,,,, +999925433,209,62749,220316,,,,UNNAMED,,,X-25433,X-25433,,,,,,, +999925454,209,62824,220485,,,,UNNAMED,,,X-25454,X-25454,,,,,,, +999925457,209,62827,220488,,,,UNNAMED,,,X-25457,X-25457,,,,,,, +999925468,209,62891,220743,,,,UNNAMED,,,X-25468,X-25468,,,,,,, +999925511,209,62945,220813,,,,UNNAMED,,,X-25511,X-25511,,,,,,, +999925519,400,62963,220852,,,,UNNAMED,,,X-25519,X-25519,,,,,,, +999925520,400,62964,220853,,,,UNNAMED,,,X-25520,X-25520,,,,,,, +999925656,400,63332,222343,,,,UNNAMED,,,X-25656,X-25656,,,,,,, +999925790,400,63560,222789,,,,UNNAMED,,,X-25790,X-25790,,,,,,, +999925805,209,63577,222832,,,,UNNAMED,,,X-25805,X-25805,,,,,,, +999925810,400,63592,222878,,,,UNNAMED,,,X-25810,X-25810,,,,,,, +999925855,400,63721,223226,,,,UNNAMED,,,X-25855,X-25855,,,,,,, +999925937,209,63867,223508,,,,UNNAMED,,,X-25937,X-25937,,,,,,, +999925951,400,63902,223728,,,,UNNAMED,,,X-25951,X-25951,,,,,,, +999925957,400,63908,223734,,,,UNNAMED,,,X-25957,X-25957,,,,,,, +999925991,402,63981,224226,,,,UNNAMED,,,X-25991,X-25991,,,,,,, +999926054,209,64267,235788,,,,UNNAMED,,,X-26054,X-26054,,,,,,, +999926058,400,64282,236107,,,,UNNAMED,,,X-26058,X-26058,,,,,,, +999926062,209,64337,237366,,,,UNNAMED,,,X-26062,X-26062,,,,,,, +999926097,400,64372,237426,,,,UNNAMED,,,X-26097,X-26097,,,,,,, +999926106,402,64395,237486,,,,UNNAMED,,,X-26106,X-26106,,,,,,, +999926107,402,64396,237487,,,,UNNAMED,,,X-26107,X-26107,,,,,,, +999926108,402,64397,237488,,,,UNNAMED,,,X-26108,X-26108,,,,,,, +999926109,209,64399,237506,,,,UNNAMED,,,X-26109,X-26109,,,,,,, +999926111,209,64401,237508,,,,UNNAMED,,,X-26111,X-26111,,,,,,, +999926119,209,64440,237727,,,,UNNAMED,,,X-26119,X-26119,,,,,,, \ No newline at end of file diff --git a/inst/extdata/metLinkR/README.md b/inst/extdata/metLinkR/README.md new file mode 100644 index 0000000..ba88529 --- /dev/null +++ b/inst/extdata/metLinkR/README.md @@ -0,0 +1,5 @@ +# Example files for MetLinkR analysis + +These files were used for benchmarking the metLinkR package in the [original publication](https://pmc.ncbi.nlm.nih.gov/articles/PMC12053952/). See the [github repository](https://github.com/ncats/MetLinkR) for more information, including a vignette. + +The "manifest" file in this directory (HarmInputFiles.csv) is properly formatted for MetLinkR to analyze the input metabolomics data sets (the other 5 csvs in the directory). MetLinkR recognizes common names, HMDB IDs, KEGG IDs, LIPID MAPS IDs, PubChem IDs, and ChEBI IDs for human metabolites. diff --git a/inst/extdata/metLinkR/SamplefromCOMETS.csv b/inst/extdata/metLinkR/SamplefromCOMETS.csv new file mode 100644 index 0000000..f7178a3 --- /dev/null +++ b/inst/extdata/metLinkR/SamplefromCOMETS.csv @@ -0,0 +1,612 @@ +metabid,metabolite_name,SUPER_PATHWAY,SUB_PATHWAY,COMP_ID,PLATFORM,PUBCHEM,HMDB_ID,metmiss +ACETOACETATE,acetoacetate,Lipid,Ketone Bodies,33963,GC/MS,96,HMDB00060,1 +ACETYLCARNITINE,acetylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),32198,LC/MS Pos,1,HMDB00201,1 +ACISOGA,acisoga,Amino Acid,Polyamine Metabolism,43258,LC/MS Pos,129397,NA,0 +ADENINE,adenine,Nucleotide,"Purine Metabolism, Adenine containing",554,LC/MS Pos,190,HMDB00034,16 +ADENOSINE,adenosine,Nucleotide,"Purine Metabolism, Adenine containing",555,LC/MS Pos,60961,HMDB00050,267 +ADRENATE__22_4N6_,adrenate (22:4n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),32980,LC/MS Neg,5497181,HMDB02226,17 +ADSGEGDFXAEGGGVR,ADSGEGDFXAEGGGVR*,Peptide,Fibrinogen Cleavage Peptide,33084,LC/MS Pos,16133137,NA,6 +ALANINE,alanine,Amino Acid,Alanine and Aspartate Metabolism,1126,LC/MS Pos,5950,HMDB00161,0 +ALANYLLEUCINE,alanylleucine,Peptide,Dipeptide,37093,LC/MS Pos,259583,HMDB28691,605 +ALLANTOIN,allantoin,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",1107,LC/MS Polar,204,HMDB00462,0 +ALLIIN,alliin,Xenobiotics,Food Component/Plant,41494,LC/MS Pos,87310,HMDB33592,545 +ALLO_ISOLEUCINE,allo-isoleucine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",47034,GC/MS,6950182;99288,NA,32 +ALLO_THREONINE,allo-threonine,Amino Acid,"Glycine, Serine and Threonine Metabolism",15142,LC/MS Polar,99289,HMDB04041,797 +ALPHA_CEHC,alpha-CEHC,Cofactors and Vitamins,Tocopherol Metabolism,48188,LC/MS Neg,9943542,HMDB01518,349 +ALPHA_CEHC_GLUCURONIDE,alpha-CEHC glucuronide*,Cofactors and Vitamins,Tocopherol Metabolism,39346,LC/MS Neg,NA,NA,538 +ALPHA_CEHC_SULFATE,alpha-CEHC sulfate,Cofactors and Vitamins,Tocopherol Metabolism,47666,LC/MS Neg,NA,NA,387 +ALPHA_HYDROXYCAPROATE,alpha-hydroxycaproate,Lipid,"Fatty Acid, Monohydroxy",37073,LC/MS Neg,99824,HMDB01624,143 +ALPHA_HYDROXYISOCAPROATE,alpha-hydroxyisocaproate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",22132,LC/MS Neg,83697,HMDB00746,31 +ALPHA_HYDROXYISOVALERATE,alpha-hydroxyisovalerate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",33937,LC/MS Neg,99823,HMDB00407,0 +ALPHA_KETOBUTYRATE,alpha-ketobutyrate,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",4968,LC/MS Polar,58,HMDB00005,30 +ALPHA_KETOGLUTARATE,alpha-ketoglutarate,Energy,TCA Cycle,528,LC/MS Polar,51,HMDB00208,0 +ALPHA_TOCOPHEROL,alpha-tocopherol,Cofactors and Vitamins,Tocopherol Metabolism,1561,GC/MS,14985,HMDB01893,1 +ANDROSTERONE_SULFATE,androsterone sulfate,Lipid,Steroid,31591,LC/MS Neg,159663,HMDB02759,1 +ANDRO_STEROID_MONOSULFATE_1,andro steroid monosulfate (1)*,Lipid,Steroid,32827,LC/MS Neg,NA,HMDB02759,260 +ARABINOSE,arabinose,Carbohydrate,Pentose Metabolism,575,GC/MS,66308,HMDB00646,84 +ARABITOL,arabitol,Carbohydrate,Pentose Metabolism,38075,GC/MS,94154,HMDB01851,8 +ARABONATE,arabonate,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,37516,GC/MS,122045,HMDB00539,26 +ARACHIDATE__20_0_,arachidate (20:0),Lipid,Long Chain Fatty Acid,1118,LC/MS Neg,10467,HMDB02212,0 +ARACHIDONATE__20_4N6_,arachidonate (20:4n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),1110,LC/MS Neg,444899,HMDB01043,0 +ARACHIDOYL_SPHINGOMYELIN,arachidoyl sphingomyelin*,Lipid,Sphingolipid Metabolism,48490,LC/MS Polar,NA,NA,489 +ARGININE,arginine,Amino Acid,Urea cycle; Arginine and Proline Metabolism,1638,LC/MS Pos,232,HMDB00517,0 +ASCORBATE__VITAMIN_C_,ascorbate (Vitamin C),Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,1640,GC/MS,NA,HMDB00044,142 +ASPARAGINE,asparagine,Amino Acid,Alanine and Aspartate Metabolism,512,LC/MS Polar,6267,HMDB00168,0 +ASPARTATE,aspartate,Amino Acid,Alanine and Aspartate Metabolism,443,LC/MS Polar,5960,HMDB00191,1 +AZELATE__NONANEDIOATE_,azelate (nonanedioate),Lipid,"Fatty Acid, Dicarboxylate",18362,LC/MS Neg,2266,HMDB00784,3 +BENZOATE,benzoate,Xenobiotics,Benzoate Metabolism,15778,LC/MS Neg,243,HMDB01870,16 +BETAINE,betaine,Amino Acid,"Glycine, Serine and Threonine Metabolism",3141,LC/MS Pos,247,HMDB00043,0 +BETA_ALANINE,beta-alanine,Nucleotide,"Pyrimidine Metabolism, Uracil containing",35838,GC/MS,239,HMDB00056,50 +BETA_HYDROXYISOVALERATE,beta-hydroxyisovalerate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",12129,LC/MS Neg,69362,HMDB00754,17 +BETA_HYDROXYISOVALEROYLCARNIT,beta-hydroxyisovaleroylcarnitine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",35433,LC/MS Pos,NA,NA,599 +BETA_SITOSTEROL,beta-sitosterol,Lipid,Sterol,27414,GC/MS,222284,HMDB00852,661 +BETA_TOCOPHEROL,beta-tocopherol,Cofactors and Vitamins,Tocopherol Metabolism,35702,GC/MS,6857447,HMDB06335,454 +BETONICINE,betonicine,Xenobiotics,Food Component/Plant,38100,LC/MS Pos,164642,HMDB29412,170 +BILIRUBIN__E_E_,"bilirubin (E,E)*",Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,32586,LC/MS Neg,5315454,NA,0 +BILIRUBIN__Z_Z_,"bilirubin (Z,Z)",Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,43807,LC/MS Neg,5280352,HMDB00054,10 +BILIVERDIN,biliverdin,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,2137,LC/MS Neg,5353439,HMDB01008,43 +BRADYKININ,bradykinin,Peptide,Polypeptide,22154,LC/MS Pos,439201,HMDB04246,1089 +BRADYKININ__DES_ARG_9_,"bradykinin, des-arg(9)",Peptide,Polypeptide,34420,LC/MS Pos,105044,HMDB04246,119 +BUTYRYLCARNITINE,butyrylcarnitine,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),32412,LC/MS Pos,439829,HMDB02013,0 +BUTYRYLGLYCINE,butyrylglycine,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),31850,LC/MS Neg,88412,HMDB00808,285 +CAFFEINE,caffeine,Xenobiotics,Xanthine Metabolism,569,LC/MS Pos,2519,HMDB01847,0 +CAMP,"adenosine 3',5'-cyclic monophosphate (cAMP)",Nucleotide,"Purine Metabolism, Adenine containing",2831,LC/MS Neg,6076,HMDB00058,435 +CAMPESTEROL,campesterol,Lipid,Sterol,39511,GC/MS,173183,HMDB02869,557 +CAPRATE__10_0_,caprate (10:0),Lipid,Medium Chain Fatty Acid,1642,LC/MS Neg,2969,HMDB00511,0 +CAPROATE__6_0_,caproate (6:0),Lipid,Medium Chain Fatty Acid,32489,LC/MS Neg,8892,HMDB00535,60 +CAPRYLATE__8_0_,caprylate (8:0),Lipid,Medium Chain Fatty Acid,32492,LC/MS Neg,379,HMDB00482,6 +CARBOXYIBUPROFEN,carboxyibuprofen,Xenobiotics,Drug,43333,LC/MS Neg,10444113,NA,1016 +CARNITINE,carnitine,Lipid,Carnitine Metabolism,15500,LC/MS Pos,10917,HMDB00062,0 +CATECHOL_SULFATE,catechol sulfate,Xenobiotics,Benzoate Metabolism,35320,LC/MS Neg,3083879,HMDB59724,0 +CHIRO_INOSITOL,chiro-inositol,Lipid,Inositol Metabolism,37112,LC/MS Polar,NA,HMDB34220,563 +CHOLATE,cholate,Lipid,Primary Bile Acid Metabolism,22842,LC/MS Neg,221493,HMDB00619,47 +CHOLESTEROL,cholesterol,Lipid,Sterol,63,GC/MS,11025495,HMDB00067,1 +CHOLINE,choline,Lipid,Phospholipid Metabolism,15506,LC/MS Pos,305,HMDB00097,0 +CINNAMOYLGLYCINE,cinnamoylglycine,Xenobiotics,Food Component/Plant,38637,LC/MS Neg,709625,HMDB11621,89 +CIS_4_DECENOYL_CARNITINE,cis-4-decenoyl carnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),38178,LC/MS Pos,NA,NA,11 +CITRATE,citrate,Energy,TCA Cycle,1564,LC/MS Neg,311,HMDB00094,1 +CITRULLINE,citrulline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,2132,LC/MS Pos,9750,HMDB00904,0 +CMPF,3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF),Lipid,"Fatty Acid, Dicarboxylate",31787,LC/MS Neg,123979,HMDB61112,0 +CORTICOSTERONE,corticosterone,Lipid,Steroid,5983,LC/MS Pos,5753,HMDB01547,88 +CORTISOL,cortisol,Lipid,Steroid,1712,LC/MS Pos,5754,HMDB00063,0 +CORTISONE,cortisone,Lipid,Steroid,1769,LC/MS Pos,222786,HMDB02802,1 +CREATINE,creatine,Amino Acid,Creatine Metabolism,27718,LC/MS Pos,586,HMDB00064,0 +CREATININE,creatinine,Amino Acid,Creatine Metabolism,513,LC/MS Pos,588,HMDB00562,0 +CYSTEINE,cysteine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",31453,GC/MS,5862,HMDB00574,1 +CYSTEINE_GLUTATHIONE_DISULFID,cysteine-glutathione disulfide,Amino Acid,Glutathione Metabolism,35159,LC/MS Pos,4247235,HMDB00656,505 +CYSTEINE_S_SULFATE,cysteine s-sulfate,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",22176,LC/MS Neg,115015,HMDB00731,0 +CYSTINE,cystine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",56,LC/MS Pos,67678,HMDB00192,21 +CYS_GLY__OXIDIZED,"cys-gly, oxidized",Amino Acid,Glutathione Metabolism,18368,LC/MS Neg,333293,NA,1 +CYTIDINE,cytidine,Nucleotide,"Pyrimidine Metabolism, Cytidine containing",514,LC/MS Neg,6175,HMDB00089,148 +C_GLYCOSYLTRYPTOPHAN,C-glycosyltryptophan,Amino Acid,Tryptophan Metabolism,48782,LC/MS Pos,10981970,NA,0 +DAIDZEIN_SULFATE_2,daidzein sulfate (2),Xenobiotics,Food Component/Plant,48728,LC/MS Neg,NA,NA,978 +DECANOYLCARNITINE,decanoylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),33941,LC/MS Pos,10245190,HMDB00651,8 +DELTA_TOCOPHEROL,delta-tocopherol,Cofactors and Vitamins,Tocopherol Metabolism,33418,GC/MS,92094,HMDB02902,365 +DEOXYCARNITINE,deoxycarnitine,Lipid,Carnitine Metabolism,36747,LC/MS Pos,134,HMDB01161,0 +DEOXYCHOLATE_CHENODEOXYCHOLAT,deoxycholate/chenodeoxycholate,Lipid,Secondary Bile Acid Metabolism,46107,LC/MS Pos,440355,HMDB00626,208 +DHEA_S,dehydroisoandrosterone sulfate (DHEA-S),Lipid,Steroid,32425,LC/MS Neg,12594,HMDB01032,0 +DIHOMO_LINOLEATE__20_2N6_,dihomo-linoleate (20:2n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),17805,LC/MS Neg,6439848,HMDB05060,0 +DIHOMO_LINOLENATE,dihomo-linolenate (20:3n3 or n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),35718,LC/MS Neg,5280581,HMDB02925,0 +DIHYDROFERULIC_ACID,dihydroferulic acid,Xenobiotics,Food Component/Plant,40481,LC/MS Neg,14340,NA,141 +DIMETHYLARGININE__SDMA___ADMA,dimethylarginine (SDMA + ADMA),Amino Acid,Urea cycle; Arginine and Proline Metabolism,36808,LC/MS Pos,123831,HMDB01539,0 +DIMETHYLGLYCINE,dimethylglycine,Amino Acid,"Glycine, Serine and Threonine Metabolism",5086,LC/MS Pos,673,HMDB00092,0 +DIMETHYL_SULFONE,dimethyl sulfone,Xenobiotics,Chemical,43424,LC/MS Pos,6213,HMDB04983,167 +DOCOSADIENOATE__22_2N6_,docosadienoate (22:2n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),32415,LC/MS Neg,5282807,HMDB61714,0 +DOCOSAHEXAENOATE,docosahexaenoate (DHA; 22:6n3),Lipid,Polyunsaturated Fatty Acid (n3 and n6),44675,LC/MS Neg,445580,HMDB02183,0 +DOCOSAPENTAENOAT,docosapentaenoate (n6 DPA; 22:5n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),37478,LC/MS Neg,6441454,HMDB01976,104 +DOCOSAPENTAENOATE,docosapentaenoate (n3 DPA; 22:5n3),Lipid,Polyunsaturated Fatty Acid (n3 and n6),32504,LC/MS Neg,6441454,HMDB01976,3 +DODECANEDIOATE,dodecanedioate,Lipid,"Fatty Acid, Dicarboxylate",32388,LC/MS Neg,12736,HMDB00623,1 +DOPAMINE_SULFATE_1,dopamine sulfate (1),Amino Acid,Phenylalanine and Tyrosine Metabolism,48406,LC/MS Neg,NA,NA,151 +DOPAMINE_SULFATE_2,dopamine sulfate (2),Amino Acid,Phenylalanine and Tyrosine Metabolism,48407,LC/MS Neg,NA,NA,2 +DSGEGDFXAEGGGVR,DSGEGDFXAEGGGVR*,Peptide,Fibrinogen Cleavage Peptide,31548,LC/MS Pos,NA,NA,1 +EICOSAPENTAENOATE,eicosapentaenoate (EPA; 20:5n3),Lipid,Polyunsaturated Fatty Acid (n3 and n6),18467,LC/MS Neg,446284,HMDB01999,0 +EICOSENOATE__20_1N9_OR_11_,eicosenoate (20:1n9 or 11),Lipid,Long Chain Fatty Acid,33587,LC/MS Neg,5282768,HMDB02231,0 +EICOSENOYL_SPHINGOMYELIN,eicosenoyl sphingomyelin*,Lipid,Sphingolipid Metabolism,48491,LC/MS Polar,NA,NA,28 +EPIANDROSTERONE_SULFATE,epiandrosterone sulfate,Lipid,Steroid,33973,LC/MS Neg,NA,HMDB00365,7 +ERGOTHIONEINE,ergothioneine,Xenobiotics,Food Component/Plant,37459,LC/MS Neg,3032311,HMDB03045,10 +ERUCATE__22_1N9_,erucate (22:1n9),Lipid,Long Chain Fatty Acid,1552,LC/MS Neg,5281116,HMDB02068,1 +ERYTHRITOL,erythritol,Xenobiotics,Food Component/Plant,20699,GC/MS,222285,HMDB02994,1 +ERYTHRONATE,erythronate*,Carbohydrate,Aminosugar Metabolism,42420,LC/MS Polar,2781043,HMDB00613,0 +ESTRONE_3_SULFATE,estrone 3-sulfate,Lipid,Steroid,18474,LC/MS Neg,3001028,HMDB01425,849 +ETHYLMALONATE,ethylmalonate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",15765,LC/MS Polar,11756,HMDB00622,0 +ETHYL_GLUCURONIDE,ethyl glucuronide,Xenobiotics,Chemical,39603,LC/MS Neg,152226,NA,700 +ETIOCHOLANOLONE_GLUCURONIDE,etiocholanolone glucuronide,Lipid,Steroid,47112,LC/MS Neg,NA,NA,110 +EUGENOL_SULFATE,eugenol sulfate,Xenobiotics,Food Component/Plant,48715,LC/MS Neg,180632,NA,82 +EURICOYL_SPHINGOMYELIN,euricoyl sphingomyelin*,Lipid,Sphingolipid Metabolism,48493,LC/MS Polar,NA,NA,14 +FERULIC_ACID_4_SULFATE,ferulic acid 4-sulfate,Xenobiotics,Food Component/Plant,47114,LC/MS Neg,6305574,HMDB29200,78 +FRUCTOSE,fructose,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",48195,LC/MS Polar,5984,HMDB00660,0 +FUCOSE,fucose,Carbohydrate,Pentose Metabolism,15821,GC/MS,19466,HMDB00174,76 +FUMARATE,fumarate,Energy,TCA Cycle,1643,LC/MS Polar,444972,HMDB00134,0 +GALACTONATE,galactonate,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",27719,LC/MS Polar,128869,HMDB00565,57 +GAMMA_CEHC,gamma-CEHC,Cofactors and Vitamins,Tocopherol Metabolism,44876,LC/MS Neg,133098,HMDB01931,0 +GAMMA_CEHC_GLUCURONIDE,gamma-CEHC glucuronide*,Cofactors and Vitamins,Tocopherol Metabolism,42381,LC/MS Neg,NA,NA,112 +GAMMA_GLUTAMYLALANINE,gamma-glutamylalanine,Peptide,Gamma-glutamyl Amino Acid,37063,LC/MS Pos,440103,HMDB29142,1 +GAMMA_GLUTAMYLGLUTAMATE,gamma-glutamylglutamate,Peptide,Gamma-glutamyl Amino Acid,36738,LC/MS Pos,92865,HMDB11737,4 +GAMMA_GLUTAMYLGLUTAMINE,gamma-glutamylglutamine,Peptide,Gamma-glutamyl Amino Acid,2730,LC/MS Pos,150914,HMDB11738,0 +GAMMA_GLUTAMYLISOLEUCINE,gamma-glutamylisoleucine*,Peptide,Gamma-glutamyl Amino Acid,34456,LC/MS Pos,14253342,HMDB11170,1 +GAMMA_GLUTAMYLLEUCINE,gamma-glutamylleucine,Peptide,Gamma-glutamyl Amino Acid,18369,LC/MS Pos,151023,HMDB11171,0 +GAMMA_GLUTAMYLLYSINE,gamma-glutamyllysine,Peptide,Gamma-glutamyl Amino Acid,33934,LC/MS Pos,65254;14284565,HMDB03869,0 +GAMMA_GLUTAMYLMETHIONINE,gamma-glutamylmethionine,Peptide,Gamma-glutamyl Amino Acid,44872,LC/MS Pos,7009567,HMDB29155,0 +GAMMA_GLUTAMYLPHENYLALANINE,gamma-glutamylphenylalanine,Peptide,Gamma-glutamyl Amino Acid,33422,LC/MS Pos,111299,HMDB00594,0 +GAMMA_GLUTAMYLTHREONINE,gamma-glutamylthreonine*,Peptide,Gamma-glutamyl Amino Acid,33364,LC/MS Pos,NA,HMDB29159,1 +GAMMA_GLUTAMYLTRYPTOPHAN,gamma-glutamyltryptophan,Peptide,Gamma-glutamyl Amino Acid,33947,LC/MS Neg,3989307,HMDB29160,66 +GAMMA_GLUTAMYLTYROSINE,gamma-glutamyltyrosine,Peptide,Gamma-glutamyl Amino Acid,2734,LC/MS Pos,94340,HMDB11741,0 +GAMMA_GLUTAMYLVALINE,gamma-glutamylvaline,Peptide,Gamma-glutamyl Amino Acid,43829,LC/MS Pos,7015683,HMDB11172,0 +GAMMA_GLUTAMYL_2_AMINOBUTYRAT,gamma-glutamyl-2-aminobutyrate,Peptide,Gamma-glutamyl Amino Acid,37092,LC/MS Pos,NA,NA,0 +GAMMA_TOCOPHEROL,gamma-tocopherol,Cofactors and Vitamins,Tocopherol Metabolism,33420,GC/MS,14986,HMDB01492,33 +GENTISATE,gentisate,Amino Acid,Phenylalanine and Tyrosine Metabolism,18280,LC/MS Neg,3469,HMDB00152,155 +GENTISIC_ACID_5_GLUCOSIDE,gentisic acid-5-glucoside,Xenobiotics,Chemical,48729,LC/MS Neg,10914066,NA,765 +GLUCONATE,gluconate,Xenobiotics,Food Component/Plant,587,LC/MS Polar,10690,HMDB00625,4 +GLUCOSE,glucose,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",48152,LC/MS Polar,79025,HMDB00122,0 +GLUCURONATE,glucuronate,Carbohydrate,Aminosugar Metabolism,15443,LC/MS Polar,444791,HMDB00127,0 +GLUTAMATE,glutamate,Amino Acid,Glutamate Metabolism,57,LC/MS Pos,611,HMDB00148,0 +GLUTAMINE,glutamine,Amino Acid,Glutamate Metabolism,53,LC/MS Pos,5961,HMDB00641,0 +GLUTAMINE_LEUCINE,glutamine-leucine,Peptide,Dipeptide,42994,LC/MS Pos,NA,NA,142 +GLUTARATE__PENTANEDIOATE_,glutarate (pentanedioate),Amino Acid,Lysine Metabolism,396,LC/MS Polar,743,HMDB00661,6 +GLUTARYLCARNITINE,glutarylcarnitine (C5),Amino Acid,Lysine Metabolism,44664,LC/MS Pos,71464488,HMDB13130,0 +GLYCERATE,glycerate,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1572,LC/MS Polar,752,HMDB00139,0 +GLYCEROL,glycerol,Lipid,Glycerolipid Metabolism,15122,LC/MS Neg,753,HMDB00131,3 +GLYCEROL_3_PHOSPHATE__G3P_,glycerol 3-phosphate (G3P),Lipid,Glycerolipid Metabolism,15365,GC/MS,754,HMDB00126,0 +GLYCEROPHOSPHOETHANOLAMINE,glycerophosphoethanolamine,Lipid,Phospholipid Metabolism,37455,LC/MS Polar,123874,HMDB00114,16 +GLYCEROPHOSPHORYLCHOLINE__GPC,glycerophosphorylcholine (GPC),Lipid,Phospholipid Metabolism,15990,LC/MS Pos,71920,HMDB00086,0 +GLYCINE,glycine,Amino Acid,"Glycine, Serine and Threonine Metabolism",58,LC/MS Pos,750,HMDB00123,6 +GLYCOCHENODEOXYCHOLATE,glycochenodeoxycholate,Lipid,Primary Bile Acid Metabolism,32346,LC/MS Neg,12544,HMDB00637,55 +GLYCOCHOLATE,glycocholate,Lipid,Primary Bile Acid Metabolism,18476,LC/MS Neg,10140,HMDB00138,1 +GLYCOCHOLENATE_SULFATE,glycocholenate sulfate*,Lipid,Secondary Bile Acid Metabolism,32599,LC/MS Neg,NA,NA,0 +GLYCODEOXYCHOLATE,glycodeoxycholate,Lipid,Secondary Bile Acid Metabolism,18477,LC/MS Neg,3035026,HMDB00631,365 +GLYCOHYOCHOLATE,glycohyocholate,Lipid,Secondary Bile Acid Metabolism,42574,LC/MS Neg,NA,NA,311 +GLYCOLITHOCHOLATE,glycolithocholate,Lipid,Secondary Bile Acid Metabolism,31912,LC/MS Neg,115245,HMDB00698,122 +GLYCOLITHOCHOLATE_SULFATE,glycolithocholate sulfate*,Lipid,Secondary Bile Acid Metabolism,32620,LC/MS Neg,72222,HMDB02639,0 +GLYCOURSODEOXYCHOLATE,glycoursodeoxycholate,Lipid,Secondary Bile Acid Metabolism,39379,LC/MS Neg,12310288,HMDB00708,9 +GLYCYLLEUCINE,glycylleucine,Peptide,Dipeptide,34398,LC/MS Pos,92843,HMDB00759,637 +GLYCYLVALINE,glycylvaline,Peptide,Dipeptide,18357,LC/MS Pos,97417,HMDB28854,0 +GUANIDINOACETATE,guanidinoacetate,Amino Acid,Creatine Metabolism,43802,LC/MS Pos,763,HMDB00128,26 +GUANIDINOSUCCINATE,guanidinosuccinate,Amino Acid,Guanidino and Acetamido Metabolism,32446,LC/MS Pos,97856,HMDB03157,47 +GUANOSINE,guanosine,Nucleotide,"Purine Metabolism, Guanine containing",1573,LC/MS Neg,6802,HMDB00133,7 +GULONIC_ACID,gulonic acid*,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,46957,LC/MS Polar,9794176,NA,64 +HEME,heme,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,41754,LC/MS Pos,26945,HMDB03178,556 +HEPTANOATE__7_0_,heptanoate (7:0),Lipid,Medium Chain Fatty Acid,1644,LC/MS Neg,8094,HMDB00666,48 +HEXADECANEDIOATE,hexadecanedioate,Lipid,"Fatty Acid, Dicarboxylate",35678,LC/MS Neg,10459,HMDB00672,0 +HEXANOYLCARNITINE,hexanoylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),32328,LC/MS Pos,6426853,HMDB00705,0 +HEXANOYLGLYCINE,hexanoylglycine,Lipid,Fatty Acid Metabolism(Acyl Glycine),35436,LC/MS Neg,99463,HMDB00701,298 +HIPPURATE,hippurate,Xenobiotics,Benzoate Metabolism,15753,LC/MS Pos,464,HMDB00714,0 +HISTIDINE,histidine,Amino Acid,Histidine Metabolism,59,LC/MS Neg,6274,HMDB00177,0 +HISTIDYLALANINE,histidylalanine,Peptide,Dipeptide,42027,LC/MS Neg,351667,NA,92 +HOMOARGININE,homoarginine,Amino Acid,Urea cycle; Arginine and Proline Metabolism,22137,LC/MS Polar,9085,HMDB00670,59 +HOMOCITRULLINE,homocitrulline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,22138,LC/MS Pos,65072,HMDB00679,0 +HOMOSTACHYDRINE,homostachydrine*,Xenobiotics,Food Component/Plant,33009,LC/MS Pos,441447,HMDB33433,1 +HWESASXX,HWESASXX*,Peptide,Polypeptide,32836,LC/MS Pos,NA,NA,8 +HYDANTOIN_5_PROPIONIC_ACID,hydantoin-5-propionic acid,Amino Acid,Histidine Metabolism,40473,LC/MS Pos,782,HMDB01212,309 +HYDROCHLOROTHIAZIDE,hydrochlorothiazide,Xenobiotics,Drug,39625,LC/MS Neg,3639,HMDB01928,1088 +HYDROQUINONE_SULFATE,hydroquinone sulfate,Xenobiotics,Drug,35322,LC/MS Neg,161220,HMDB02434,50 +HYDROXYBUTYRYLCARNITINE,hydroxybutyrylcarnitine*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),43264,LC/MS Pos,53481617,HMDB13127,57 +HYPOTAURINE,hypotaurine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",590,LC/MS Polar,107812,HMDB00965,299 +HYPOXANTHINE,hypoxanthine,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",3127,LC/MS Neg,790,HMDB00157,3 +IBUPROFEN,ibuprofen,Xenobiotics,Drug,17799,LC/MS Pos,3672,HMDB01925,1001 +IMIDAZOLE_LACTATE,imidazole lactate,Amino Acid,Histidine Metabolism,15716,LC/MS Neg,440129,HMDB02320,6 +IMIDAZOLE_PROPIONATE,imidazole propionate,Amino Acid,Histidine Metabolism,40730,LC/MS Pos,70630,HMDB02271,108 +INDOLEACETATE,indoleacetate,Amino Acid,Tryptophan Metabolism,27513,LC/MS Pos,802,HMDB00197,0 +INDOLEACETYLGLUTAMINE,indoleacetylglutamine,Amino Acid,Tryptophan Metabolism,42087,LC/MS Neg,25200879,HMDB13240,177 +INDOLEBUTYRATE,indolebutyrate,Amino Acid,Tryptophan Metabolism,34402,LC/MS Pos,8617,HMDB02096,16 +INDOLELACTATE,indolelactate,Amino Acid,Tryptophan Metabolism,18349,LC/MS Pos,92904,HMDB00671,0 +INDOLEPROPIONATE,indolepropionate,Amino Acid,Tryptophan Metabolism,32405,LC/MS Pos,3744,HMDB02302,5 +INDOLE_3_CARBOXYLIC_ACID,indole-3-carboxylic acid,Amino Acid,Tryptophan Metabolism,38116,LC/MS Neg,69867,HMDB03320,203 +INDOLIN_2_ONE,indolin-2-one,Xenobiotics,Food Component/Plant,43374,LC/MS Pos,321710,NA,34 +INOSINE,inosine,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",1123,LC/MS Neg,6021,HMDB00195,0 +INOSITOL_1_PHOSPHATE__I1P_,inositol 1-phosphate (I1P),Lipid,Inositol Metabolism,1481,GC/MS,440194,HMDB00213,5 +ISOBUTYRYLCARNITINE,isobutyrylcarnitine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",33441,LC/MS Pos,168379,HMDB00736,0 +ISOBUTYRYLGLYCINE,isobutyrylglycine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",35437,LC/MS Neg,10855600,HMDB00730,6 +ISOEUGENOL_SULFATE,isoeugenol sulfate,Xenobiotics,Food Component/Plant,48997,LC/MS Neg,NA,NA,573 +ISOLEUCINE,isoleucine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",1125,LC/MS Pos,6306,HMDB00172,0 +ISOLEUCYLGLYCINE,isoleucylglycine,Peptide,Dipeptide,40008,LC/MS Pos,342532,NA,21 +ISOVALERATE,isovalerate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",44656,LC/MS Neg,10430,HMDB00718,34 +ISOVALERYLCARNITINE,isovalerylcarnitine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",34407,LC/MS Pos,6426851,HMDB00688,0 +ISOVALERYLGLYCINE,isovalerylglycine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",35107,LC/MS Neg,546304,HMDB00678,15 +I_UROBILINOGEN,I-urobilinogen,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,32426,LC/MS Neg,26818,HMDB04157,728 +KYNURENATE,kynurenate,Amino Acid,Tryptophan Metabolism,1417,LC/MS Neg,3845,HMDB00715,6 +KYNURENINE,kynurenine,Amino Acid,Tryptophan Metabolism,15140,LC/MS Pos,161166,HMDB00684,0 +LACTATE,lactate,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",527,LC/MS Neg,612,HMDB00190,0 +LACTOSE,lactose,Carbohydrate,Disaccharides and Oligosaccharides,567,LC/MS Polar,84571,HMDB00186,735 +LATHOSTEROL,lathosterol,Lipid,Sterol,39864,GC/MS,65728,HMDB01170,166 +LAURATE__12_0_,laurate (12:0),Lipid,Medium Chain Fatty Acid,1645,LC/MS Neg,3893,HMDB00638,0 +LEUCINE,leucine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",60,LC/MS Pos,6106,HMDB00687,0 +LEUCYLGLYCINE,leucylglycine,Peptide,Dipeptide,40045,LC/MS Pos,79070,NA,39 +LEVULINATE__4_OXOVALERATE_,levulinate (4-oxovalerate),Xenobiotics,Food Component/Plant,22177,LC/MS Pos,11579,HMDB00720,7 +LINOLEATE__18_2N6_,linoleate (18:2n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),1105,LC/MS Neg,5280450,HMDB00673,1 +LINOLENATE_ALPHA_OR_GAMMA,linolenate [alpha or gamma; (18:3n3 or 6)],Lipid,Polyunsaturated Fatty Acid (n3 and n6),34035,LC/MS Neg,5280934,HMDB03073,0 +LINOLEOYLCARNITINE,linoleoylcarnitine*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),46223,LC/MS Pos,6450015,HMDB06469,68 +LYSINE,lysine,Amino Acid,Lysine Metabolism,1301,LC/MS Polar,5962,HMDB00182,0 +L_UROBILIN,L-urobilin,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,40173,LC/MS Pos,5280818,HMDB04159,672 +MALATE,malate,Energy,TCA Cycle,1303,LC/MS Neg,525,HMDB00156,0 +MALEATE__CIS_BUTENEDIOATE_,maleate (cis-Butenedioate),Lipid,"Fatty Acid, Dicarboxylate",20676,LC/MS Polar,444266,HMDB00176,0 +MALONATE__PROPANEDIOATE_,malonate (propanedioate),Lipid,Fatty Acid Synthesis,15872,LC/MS Polar,867,HMDB00691,8 +MALONYLCARNITINE,malonylcarnitine,Lipid,Fatty Acid Synthesis,37059,LC/MS Pos,22833583,HMDB02095,0 +MALTOSE,maltose,Carbohydrate,Glycogen Metabolism,15586,LC/MS Polar,10991489,HMDB00163,472 +MANNITOL,mannitol,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",15335,GC/MS,6251,HMDB00765,16 +MANNOSE,mannose,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",48153,LC/MS Polar,18950,HMDB00169,0 +MARGARATE__17_0_,margarate (17:0),Lipid,Long Chain Fatty Acid,1121,LC/MS Neg,10465,HMDB02259,0 +METHIONINE,methionine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",1302,LC/MS Pos,6137,HMDB00696,0 +METHIONINE_SULFONE,methionine sulfone,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",44878,LC/MS Polar,69961,NA,31 +METHIONINE_SULFOXIDE,methionine sulfoxide,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",18374,LC/MS Polar,158980,HMDB02005,1 +METHYLSUCCINATE,methylsuccinate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",15745,LC/MS Polar,10349,HMDB01844,0 +METHYL_4_HYDROXYBENZOATE_SULF,methyl-4-hydroxybenzoate sulfate,Xenobiotics,Benzoate Metabolism,48429,LC/MS Neg,NA,NA,3 +METHYL_GLUCOPYRANOSIDE__A_B_,methyl glucopyranoside (alpha + beta),Xenobiotics,Food Component/Plant,46144,LC/MS Neg,NA,NA,15 +METHYL_INDOLE_3_ACETATE,methyl indole-3-acetate,Xenobiotics,Food Component/Plant,1584,LC/MS Pos,74706,HMDB29738,2 +MYO_INOSITOL,myo-inositol,Lipid,Inositol Metabolism,1124,LC/MS Polar,892,HMDB00211,0 +MYRISTATE__14_0_,myristate (14:0),Lipid,Long Chain Fatty Acid,1365,LC/MS Neg,11005,HMDB00806,0 +MYRISTOLEATE__14_1N5_,myristoleate (14:1n5),Lipid,Long Chain Fatty Acid,32418,LC/MS Neg,5281119,HMDB02000,6 +MYRISTOLEOYL_SPHINGOMYELIN,myristoleoyl sphingomyelin*,Lipid,Sphingolipid Metabolism,47154,LC/MS Polar,NA,NA,91 +MYRISTOYL_SPHINGOMYELIN,myristoyl sphingomyelin*,Lipid,Sphingolipid Metabolism,42463,LC/MS Polar,11433862,NA,0 +N1_METHYLADENOSINE,N1-methyladenosine,Nucleotide,"Purine Metabolism, Adenine containing",15650,LC/MS Pos,27476,HMDB03331,0 +N1_METHYLGUANOSINE,N1-methylguanosine,Nucleotide,"Purine Metabolism, Guanine containing",31609,LC/MS Pos,96373,HMDB01563,0 +N1_METHYL_2_PYRIDONE_5_CARBOX,N1-Methyl-2-pyridone-5-carboxamide,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,40469,LC/MS Pos,69698,HMDB04193,0 +N2_ACETYLLYSINE,N2-acetyllysine,Amino Acid,Lysine Metabolism,36751,LC/MS Pos,92907,HMDB00446,0 +N2_N2_DIMETHYLGUANOSINE,"N2,N2-dimethylguanosine",Nucleotide,"Purine Metabolism, Guanine containing",35137,LC/MS Pos,92919,HMDB04824,3 +N6_ACETYLLYSINE,N6-acetyllysine,Amino Acid,Lysine Metabolism,36752,LC/MS Pos,92832,HMDB00206,0 +N6_CARBAMOYLTHREONYLADENOSINE,N6-carbamoylthreonyladenosine,Nucleotide,"Purine Metabolism, Adenine containing",35157,LC/MS Pos,161466,HMDB41623,0 +N6_METHYLADENOSINE,N6-methyladenosine,Nucleotide,"Purine Metabolism, Adenine containing",37114,LC/MS Pos,102175,HMDB04044,148 +N6_SUCCINYLADENOSINE,N6-succinyladenosine,Nucleotide,"Purine Metabolism, Adenine containing",48130,LC/MS Pos,NA,HMDB00912,1 +NAAG,N-acetyl-aspartyl-glutamate (NAAG),Amino Acid,Glutamate Metabolism,35665,LC/MS Pos,5255,HMDB01067,214 +NAPROXEN,naproxen,Xenobiotics,Drug,12122,LC/MS Neg,156391,HMDB01923,1069 +NERVONOYL_SPHINGOMYELIN,nervonoyl sphingomyelin*,Lipid,Sphingolipid Metabolism,47153,LC/MS Polar,NA,NA,0 +NICOTINAMIDE,nicotinamide,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,594,LC/MS Pos,936,HMDB01406,4 +NONADECANOATE__19_0_,nonadecanoate (19:0),Lipid,Long Chain Fatty Acid,1356,LC/MS Neg,12591,HMDB00772,0 +N_6_TRIMETHYLLYSINE,N-6-trimethyllysine,Amino Acid,Lysine Metabolism,1498,LC/MS Pos,440120,HMDB01325,0 +N_ACETYLALANINE,N-acetylalanine,Amino Acid,Alanine and Aspartate Metabolism,1585,LC/MS Neg,88064,HMDB00766,0 +N_ACETYLALLIIN,N-acetylalliin,Xenobiotics,Food Component/Plant,45404,LC/MS Neg,NA,NA,388 +N_ACETYLARGININE,N-acetylarginine,Amino Acid,Urea cycle; Arginine and Proline Metabolism,33953,LC/MS Pos,67427,HMDB04620,1 +N_ACETYLASPARTATE__NAA_,N-acetylaspartate (NAA),Amino Acid,Alanine and Aspartate Metabolism,22185,LC/MS Polar,65065,HMDB00812,0 +N_ACETYLCARNOSINE,N-acetylcarnosine,Peptide,Dipeptide Derivative,43488,LC/MS Neg,9903482,HMDB12881,0 +N_ACETYLCITRULLINE,N-acetylcitrulline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,48434,LC/MS Neg,656979,HMDB00856,25 +N_ACETYLGLUTAMATE,N-acetylglutamate,Amino Acid,Glutamate Metabolism,15720,LC/MS Pos,70914,HMDB01138,4 +N_ACETYLGLUTAMINE,N-acetylglutamine,Amino Acid,Glutamate Metabolism,33943,LC/MS Pos,182230,HMDB06029,4 +N_ACETYLGLYCINE,N-acetylglycine,Amino Acid,"Glycine, Serine and Threonine Metabolism",27710,LC/MS Neg,10972,HMDB00532,0 +N_ACETYLHISTIDINE,N-acetylhistidine,Amino Acid,Histidine Metabolism,33946,LC/MS Neg,75619,HMDB32055,9 +N_ACETYLISOLEUCINE,N-acetylisoleucine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",33967,LC/MS Neg,2802421,NA,28 +N_ACETYLKYNURENINE_2,N-acetylkynurenine (2),Amino Acid,Tryptophan Metabolism,48757,LC/MS Pos,NA,NA,185 +N_ACETYLLEUCINE,N-acetylleucine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",1587,LC/MS Neg,70912,HMDB11756,13 +N_ACETYLMETHIONINE,N-acetylmethionine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",1589,LC/MS Neg,448580,HMDB11745,0 +N_ACETYLNEURAMINATE,N-acetylneuraminate,Carbohydrate,Aminosugar Metabolism,32377,LC/MS Polar,439197,HMDB00230,41 +N_ACETYLPHENYLALANINE,N-acetylphenylalanine,Amino Acid,Phenylalanine and Tyrosine Metabolism,33950,LC/MS Neg,74839,HMDB00512,13 +N_ACETYLPUTRESCINE,N-acetylputrescine,Amino Acid,Polyamine Metabolism,37496,LC/MS Pos,122356,HMDB02064,0 +N_ACETYLSERINE,N-acetylserine,Amino Acid,"Glycine, Serine and Threonine Metabolism",37076,LC/MS Polar,65249,HMDB02931,0 +N_ACETYLTAURINE,N-acetyltaurine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",48187,LC/MS Neg,159864,NA,1 +N_ACETYLTHREONINE,N-acetylthreonine,Amino Acid,"Glycine, Serine and Threonine Metabolism",33939,LC/MS Neg,152204,NA,1 +N_ACETYLTRYPTOPHAN,N-acetyltryptophan,Amino Acid,Tryptophan Metabolism,33959,LC/MS Neg,700653,HMDB13713,28 +N_ACETYLTYROSINE,N-acetyltyrosine,Amino Acid,Phenylalanine and Tyrosine Metabolism,32390,LC/MS Neg,68310,HMDB00866,19 +N_ACETYLVALINE,N-acetylvaline,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",1591,LC/MS Neg,66789,HMDB11757,0 +N_ACETYL_1_METHYLHISTIDINE,N-acetyl-1-methylhistidine*,Amino Acid,Histidine Metabolism,43255,LC/MS Pos,NA,NA,40 +N_ACETYL_3_METHYLHISTIDINE,N-acetyl-3-methylhistidine*,Amino Acid,Histidine Metabolism,43256,LC/MS Neg,193270,NA,369 +N_ACETYL_BETA_ALANINE,N-acetyl-beta-alanine,Nucleotide,"Pyrimidine Metabolism, Uracil containing",37432,LC/MS Pos,76406,NA,19 +N_DELTA_ACETYLORNITHINE,N-delta-acetylornithine,Amino Acid,Urea cycle; Arginine and Proline Metabolism,43249,LC/MS Pos,9920500,NA,0 +N_FORMYLMETHIONINE,N-formylmethionine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",2829,LC/MS Neg,439750,HMDB01015,0 +N_LINOLEOYLGLYCINE,N-linoleoylglycine,Lipid,Fatty Acid Metabolism(Acyl Glycine),32462,LC/MS Neg,6433346,NA,678 +N_METHYLPIPECOLATE,N-methylpipecolate,Xenobiotics,Chemical,47101,LC/MS Pos,11862129;11286529,NA,0 +N_METHYLPROLINE,N-methylproline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,37431,LC/MS Pos,557,NA,0 +N_OLEOYLTAURINE,N-oleoyltaurine,Lipid,Endocannabinoid,39732,LC/MS Neg,6437033,NA,532 +N_PALMITOYL_GLYCINE,N-palmitoyl glycine,Lipid,Fatty Acid Metabolism(Acyl Glycine),42092,LC/MS Neg,151008,NA,35 +N__2_FUROYL_GLYCINE,N-(2-furoyl)glycine,Xenobiotics,Food Component/Plant,31536,LC/MS Neg,21863,HMDB00439,8 +OCTADECANEDIOATE,octadecanedioate,Lipid,"Fatty Acid, Dicarboxylate",36754,LC/MS Neg,70095,HMDB00782,1 +OCTANOYLCARNITINE,octanoylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),33936,LC/MS Pos,123701,HMDB00791,1 +OLEATE__18_1N9_,oleate (18:1n9),Lipid,Long Chain Fatty Acid,1359,LC/MS Neg,445639,HMDB00207,0 +OLEIC_ETHANOLAMIDE,oleic ethanolamide,Lipid,Endocannabinoid,38102,LC/MS Neg,5283454,HMDB02088,3 +OLEOYLCARNITINE,oleoylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),35160,LC/MS Neg,6441392;53477789,HMDB05065,392 +OLEOYL_LINOLEOYL_GLYCEROL,oleoyl-linoleoyl-glycerol,Lipid,Monoacylglycerol,48424,LC/MS Polar,NA,NA,275 +OLEOYL_LINOLEOYL_GPPI_1,oleoyl-linoleoyl-glycerophosphoinositol (1)*,Lipid,Lysolipid,48303,LC/MS Polar,NA,NA,8 +OLEOYL_SPHINGOMYELIN,oleoyl sphingomyelin,Lipid,Sphingolipid Metabolism,37529,LC/MS Polar,6443882,NA,0 +ORNITHINE,ornithine,Amino Acid,Urea cycle; Arginine and Proline Metabolism,1493,LC/MS Polar,6262,HMDB03374,0 +OROTATE,orotate,Nucleotide,"Pyrimidine Metabolism, Orotate containing",1505,LC/MS Polar,967,HMDB00226,0 +OROTIDINE,orotidine,Nucleotide,"Pyrimidine Metabolism, Orotate containing",35172,LC/MS Polar,92751,HMDB00788,68 +OXALATE__ETHANEDIOATE_,oxalate (ethanedioate),Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,20694,LC/MS Neg,971,HMDB02329,0 +O_CRESOL_SULFATE,o-cresol sulfate,Amino Acid,Phenylalanine and Tyrosine Metabolism,36845,LC/MS Neg,11615528,NA,110 +O_METHYLCATECHOL_SULFATE,O-methylcatechol sulfate,Xenobiotics,Benzoate Metabolism,46111,LC/MS Neg,22473,NA,0 +O_SULFO_L_TYROSINE,O-sulfo-L-tyrosine,Xenobiotics,Chemical,45413,LC/MS Neg,514186,NA,0 +PALMITATE__16_0_,palmitate (16:0),Lipid,Long Chain Fatty Acid,1336,LC/MS Neg,985,HMDB00220,0 +PALMITOLEATE__16_1N7_,palmitoleate (16:1n7),Lipid,Long Chain Fatty Acid,33447,LC/MS Neg,445638,HMDB03229,0 +PALMITOLEOYL_SPHINGOMYELIN,palmitoleoyl sphingomyelin*,Lipid,Sphingolipid Metabolism,42459,LC/MS Polar,NA,NA,0 +PALMITOYLCARNITINE,palmitoylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),44681,LC/MS Pos,461,HMDB00222,77 +PALMITOYL_ARACHIDONOYL_GPPC_1,palmitoyl-arachidonoyl-glycerophosphocholine (1)*,Lipid,Lysolipid,48383,LC/MS Polar,NA,NA,0 +PALMITOYL_ARACHIDONOYL_GPPC_2,palmitoyl-arachidonoyl-glycerophosphocholine (2)*,Lipid,Lysolipid,48392,LC/MS Polar,NA,NA,0 +PALMITOYL_ETHANOLAMIDE,palmitoyl ethanolamide,Lipid,Endocannabinoid,38165,LC/MS Neg,4671,HMDB02100,0 +PALMITOYL_LINOLEOYL_GPPC_1,palmitoyl-linoleoyl-glycerophosphocholine (1)*,Lipid,Lysolipid,48385,LC/MS Polar,NA,NA,0 +PALMITOYL_LINOLEOYL_GPPC_2,palmitoyl-linoleoyl-glycerophosphocholine (2)*,Lipid,Lysolipid,48269,LC/MS Polar,NA,NA,0 +PALMITOYL_LINOLEOYL_GPPI_1,palmitoyl-linoleoyl-glycerophosphoinositol (1)*,Lipid,Lysolipid,48304,LC/MS Polar,NA,NA,1 +PALMITOYL_OLEOYL_GPPC_1,palmitoyl-oleoyl-glycerophosphocholine (1)*,Lipid,Lysolipid,48267,LC/MS Polar,NA,NA,0 +PALMITOYL_OLEOYL_GPPG_2,palmitoyl-oleoyl-glycerophosphoglycerol (2)*,Lipid,Lysolipid,48391,LC/MS Polar,NA,NA,54 +PALMITOYL_PALMITOYL_GPPC_1,palmitoyl-palmitoyl-glycerophosphocholine (1)*,Lipid,Lysolipid,48276,LC/MS Polar,NA,NA,94 +PALMITOYL_PALMITOYL_GPPC_2,palmitoyl-palmitoyl-glycerophosphocholine (2)*,Lipid,Lysolipid,48389,LC/MS Polar,NA,NA,18 +PALMITOYL_SPHINGOMYELIN,palmitoyl sphingomyelin,Lipid,Sphingolipid Metabolism,37506,LC/MS Polar,9939941,NA,0 +PANTOTHENATE,pantothenate,Cofactors and Vitamins,Pantothenate and CoA Metabolism,1508,LC/MS Neg,6613,HMDB00210,0 +PARAXANTHINE,paraxanthine,Xenobiotics,Xanthine Metabolism,18254,LC/MS Pos,4687,HMDB01860,13 +PELARGONATE__9_0_,pelargonate (9:0),Lipid,Medium Chain Fatty Acid,12035,LC/MS Neg,8158,HMDB00847,85 +PENTADECANOATE__15_0_,pentadecanoate (15:0),Lipid,Long Chain Fatty Acid,1361,GC/MS,13849,HMDB00826,137 +PHENOL_SULFATE,phenol sulfate,Amino Acid,Phenylalanine and Tyrosine Metabolism,32553,LC/MS Neg,74426,HMDB60015,0 +PHENYLACETATE,phenylacetate,Amino Acid,Phenylalanine and Tyrosine Metabolism,15958,LC/MS Neg,999,HMDB00209,34 +PHENYLACETYLGLUTAMINE,phenylacetylglutamine,Amino Acid,Phenylalanine and Tyrosine Metabolism,35126,LC/MS Pos,92258,HMDB06344,0 +PHENYLACETYLGLYCINE,phenylacetylglycine,Amino Acid,Phenylalanine and Tyrosine Metabolism,33945,LC/MS Neg,68144,HMDB00821,186 +PHENYLALANINE,phenylalanine,Amino Acid,Phenylalanine and Tyrosine Metabolism,64,LC/MS Pos,6140,HMDB00159,0 +PHENYLALANYLGLYCINE,phenylalanylglycine,Peptide,Dipeptide,41370,LC/MS Pos,98207,NA,214 +PHENYLCARNITINE,phenylcarnitine*,Xenobiotics,Chemical,43265,LC/MS Pos,NA,NA,50 +PHENYLLACTATE__PLA_,phenyllactate (PLA),Amino Acid,Phenylalanine and Tyrosine Metabolism,22130,LC/MS Neg,3848,HMDB00779,1 +PHENYLPYRUVATE,phenylpyruvate,Amino Acid,Phenylalanine and Tyrosine Metabolism,566,LC/MS Neg,997,HMDB00205,4 +PHOSPHATE,phosphate,Energy,Oxidative Phosphorylation,42109,LC/MS Neg,1061,HMDB01429,0 +PHOSPHOETHANOLAMINE,phosphoethanolamine,Lipid,Phospholipid Metabolism,1600,LC/MS Neg,1015,HMDB00224,508 +PICOLINATE,picolinate,Amino Acid,Tryptophan Metabolism,1512,LC/MS Pos,1018,HMDB02243,74 +PIMELATE__HEPTANEDIOATE_,pimelate (heptanedioate),Lipid,"Fatty Acid, Dicarboxylate",15704,LC/MS Polar,385,HMDB00857,298 +PIPECOLATE,pipecolate,Amino Acid,Lysine Metabolism,1444,LC/MS Pos,849,HMDB00070,0 +PIPERINE,piperine,Xenobiotics,Food Component/Plant,33935,LC/MS Pos,638024,HMDB29377,3 +PREGNANEDIOL_3_GLUCURONIDE,pregnanediol-3-glucuronide,Lipid,Steroid,40708,LC/MS Neg,123796,NA,258 +PREGNANOLONE_ALLOPREGNANOLONE,pregnanolone/allopregnanolone sulfate,Lipid,Steroid,48394,LC/MS Neg,NA,NA,750 +PREGNENOLONE_SULFATE,pregnenolone sulfate,Lipid,Steroid,38170,LC/MS Neg,105074,HMDB00774,146 +PREGNEN_DIOL_DISULFATE,pregnen-diol disulfate*,Lipid,Steroid,32562,LC/MS Neg,NA,NA,1 +PREGN_STEROID_MONOSULFATE,pregn steroid monosulfate*,Lipid,Steroid,32619,LC/MS Neg,NA,NA,0 +PROLINE,proline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,1898,LC/MS Pos,145742,HMDB00162,0 +PROLYLGLYCINE,prolylglycine,Peptide,Dipeptide,40703,LC/MS Pos,7408076;6426709,NA,0 +PROPIONYLCARNITINE,propionylcarnitine,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),32452,LC/MS Pos,107738,HMDB00824,0 +PROPIONYLGLYCINE,propionylglycine,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),31932,LC/MS Neg,98681,HMDB00783,22 +PROPYL_4_HYDROXYBENZOATE_SULF,propyl 4-hydroxybenzoate sulfate,Xenobiotics,Benzoate Metabolism,48460,LC/MS Neg,NA,NA,133 +PRO_HYDROXY_PRO,pro-hydroxy-pro,Amino Acid,Urea cycle; Arginine and Proline Metabolism,35127,LC/MS Pos,11673055,HMDB06695,0 +PSEUDOURIDINE,pseudouridine,Nucleotide,"Pyrimidine Metabolism, Uracil containing",33442,LC/MS Polar,15047,HMDB00767,0 +PYRIDOXAL,pyridoxal,Cofactors and Vitamins,Vitamin B6 Metabolism,1651,LC/MS Pos,1050,HMDB01545,268 +PYRIDOXATE,pyridoxate,Cofactors and Vitamins,Vitamin B6 Metabolism,31555,LC/MS Neg,6723,HMDB00017,0 +PYROGLUTAMINE,pyroglutamine*,Amino Acid,Glutamate Metabolism,46225,LC/MS Pos,134508,NA,0 +PYRRALINE,pyrraline,Xenobiotics,Food Component/Plant,48428,LC/MS Pos,NA,NA,6 +PYRUVATE,pyruvate,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",42582,LC/MS Neg,1060,HMDB00243,0 +P_CRESOL_GLUCURONIDE,p-cresol-glucuronide*,Amino Acid,Phenylalanine and Tyrosine Metabolism,48841,LC/MS Neg,154035,HMDB11686,39 +P_CRESOL_SULFATE,p-cresol sulfate,Amino Acid,Phenylalanine and Tyrosine Metabolism,36103,LC/MS Neg,4615423,HMDB11635,0 +QUINATE,quinate,Xenobiotics,Food Component/Plant,18335,LC/MS Polar,6508,HMDB03072,32 +QUINOLINATE,quinolinate,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,1899,LC/MS Polar,1066,HMDB00232,0 +RIBITOL,ribitol,Carbohydrate,Pentose Metabolism,15772,LC/MS Polar,6912,HMDB00508,57 +RIBOFLAVIN__VITAMIN_B2_,riboflavin (Vitamin B2),Cofactors and Vitamins,Riboflavin Metabolism,1827,LC/MS Pos,493570,HMDB00244,187 +RIBONATE,ribonate,Carbohydrate,Pentose Metabolism,27731,LC/MS Polar,5460677,HMDB00867,24 +SACCHARIN,saccharin,Xenobiotics,Food Component/Plant,21151,LC/MS Neg,5143,HMDB29723,388 +SALICYLATE,salicylate,Xenobiotics,Drug,1515,LC/MS Neg,338,HMDB01895,12 +SALICYLURIC_GLUCURONIDE,salicyluric glucuronide*,Xenobiotics,Drug,33384,LC/MS Neg,NA,NA,535 +SARCOSINE__N_METHYLGLYCINE_,sarcosine (N-Methylglycine),Amino Acid,"Glycine, Serine and Threonine Metabolism",1516,GC/MS,1088,HMDB00271,431 +SCYLLO_INOSITOL,scyllo-inositol,Lipid,Inositol Metabolism,32379,GC/MS,892,HMDB06088,11 +SEBACATE__DECANEDIOATE_,sebacate (decanedioate),Lipid,"Fatty Acid, Dicarboxylate",32398,LC/MS Neg,5192,HMDB00792,37 +SERINE,serine,Amino Acid,"Glycine, Serine and Threonine Metabolism",1648,LC/MS Polar,5951,HMDB00187,0 +SEROTONIN__5HT_,serotonin (5HT),Amino Acid,Tryptophan Metabolism,2342,LC/MS Pos,5202,HMDB00259,7 +SORBITOL,sorbitol,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",15053,GC/MS,5780,HMDB00247,186 +SPERMIDINE,spermidine,Amino Acid,Polyamine Metabolism,485,LC/MS Pos,1102,HMDB01257,4 +SPHINGOSINE_1_PHOSPHATE,sphingosine 1-phosphate,Lipid,Sphingolipid Metabolism,34445,LC/MS Polar,5283560,HMDB00277,0 +STACHYDRINE,stachydrine,Xenobiotics,Food Component/Plant,34384,LC/MS Pos,115244,HMDB04827,2 +STEARATE__18_0_,stearate (18:0),Lipid,Long Chain Fatty Acid,1358,LC/MS Neg,5281,HMDB00827,1 +STEARIDONATE__18_4N3_,stearidonate (18:4n3),Lipid,Polyunsaturated Fatty Acid (n3 and n6),33969,LC/MS Neg,5312508,HMDB06547,4 +STEAROYLCARNITINE,stearoylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),34409,LC/MS Pos,6426855,HMDB00848,55 +STEAROYL_ARACHIDONOYL_GPPC_1,stearoyl-arachidonoyl-glycerophosphocholine (1)*,Lipid,Lysolipid,48386,LC/MS Polar,NA,NA,88 +STEAROYL_ARACHIDONOYL_GPPC_2,stearoyl-arachidonoyl-glycerophosphocholine (2)*,Lipid,Lysolipid,48393,LC/MS Polar,NA,NA,0 +STEAROYL_ARACHIDONOYL_GPPE_1,stearoyl-arachidonoyl-glycerophosphoethanolamine (1)*,Lipid,Lysolipid,48497,LC/MS Polar,NA,NA,0 +STEAROYL_ARACHIDONOYL_GPPI_1,stearoyl-arachidonoyl-glycerophosphoinositol (1)*,Lipid,Lysolipid,48282,LC/MS Polar,NA,NA,0 +STEAROYL_LINOLEOYL_GPPC_1,stearoyl-linoleoyl-glycerophosphocholine (1)*,Lipid,Lysolipid,48387,LC/MS Polar,NA,NA,0 +STEAROYL_LINOLEOYL_GPPC_2,stearoyl-linoleoyl-glycerophosphocholine (2)*,Lipid,Lysolipid,48388,LC/MS Polar,NA,NA,1 +STEAROYL_LINOLEOYL_GPPE_1,stearoyl-linoleoyl-glycerophosphoethanolamine (1)*,Lipid,Lysolipid,48499,LC/MS Polar,NA,NA,0 +STEAROYL_SPHINGOMYELIN,stearoyl sphingomyelin,Lipid,Sphingolipid Metabolism,19503,LC/MS Polar,6453725,HMDB01348,0 +SUCCINATE,succinate,Energy,TCA Cycle,1437,LC/MS Neg,1110,HMDB00254,1 +SUCCINYLCARNITINE,succinylcarnitine,Energy,TCA Cycle,37058,LC/MS Pos,NA,NA,0 +SUCROSE,sucrose,Carbohydrate,Disaccharides and Oligosaccharides,1519,LC/MS Polar,5988,HMDB00258,304 +SULFATE,sulfate*,Xenobiotics,Chemical,46960,LC/MS Neg,1118,HMDB01448,0 +S_ADENOSYLHOMOCYSTEINE__SAH_,S-adenosylhomocysteine (SAH),Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",42382,LC/MS Neg,439155,HMDB00939,113 +S_ALLYLCYSTEINE,S-allylcysteine,Xenobiotics,Food Component/Plant,43239,LC/MS Pos,98280,NA,457 +S_METHYLCYSTEINE,S-methylcysteine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",39592,LC/MS Neg,24417,HMDB02108,1 +S__3_HYDROXYPROPYL_MERCAPTURI,S-(3-hydroxypropyl)mercapturic acid (HPMA),Xenobiotics,Chemical,44552,LC/MS Neg,3371179,NA,988 +TARTARATE,tartarate,Xenobiotics,Food Component/Plant,15336,LC/MS Neg,444305,HMDB00956,26 +TARTRONATE__HYDROXYMALONATE_,tartronate (hydroxymalonate),Xenobiotics,Bacterial/Fungal,20693,LC/MS Neg,45,HMDB35227,0 +TAURINE,taurine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",2125,LC/MS Neg,1123,HMDB00251,0 +TAUROCHENODEOXYCHOLATE,taurochenodeoxycholate,Lipid,Primary Bile Acid Metabolism,18494,LC/MS Neg,387316,HMDB00951,53 +TAUROCHOLATE,taurocholate,Lipid,Primary Bile Acid Metabolism,18497,LC/MS Neg,6675,HMDB00036,148 +TAUROCHOLENATE_SULFATE,taurocholenate sulfate,Lipid,Secondary Bile Acid Metabolism,32807,LC/MS Neg,NA,NA,0 +TAURODEOXYCHOLATE,taurodeoxycholate,Lipid,Secondary Bile Acid Metabolism,12261,LC/MS Neg,2733768,HMDB00896,196 +TAUROLITHOCHOLATE,taurolithocholate,Lipid,Secondary Bile Acid Metabolism,31889,LC/MS Neg,10595,HMDB00722,803 +TAUROURSODEOXYCHOLATE,tauroursodeoxycholate,Lipid,Secondary Bile Acid Metabolism,39378,LC/MS Neg,9848818,HMDB00874,670 +TAURO_BETA_MURICHOLATE,tauro-beta-muricholate,Lipid,Primary Bile Acid Metabolism,33983,LC/MS Neg,168408,HMDB00932,639 +THEANINE,theanine,Xenobiotics,Food Component/Plant,22206,LC/MS Pos,439378,HMDB34365,942 +THEOBROMINE,theobromine,Xenobiotics,Xanthine Metabolism,18392,LC/MS Pos,5429,HMDB02825,0 +THEOPHYLLINE,theophylline,Xenobiotics,Xanthine Metabolism,18394,LC/MS Pos,2153,HMDB01889,24 +THREITOL,threitol,Carbohydrate,Pentose Metabolism,35854,GC/MS,169019,HMDB04136,8 +THREONATE,threonate,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,27738,LC/MS Polar,151152,HMDB00943,0 +THREONINE,threonine,Amino Acid,"Glycine, Serine and Threonine Metabolism",1284,LC/MS Pos,6288,HMDB00167,0 +THREONYLPHENYLALANINE,threonylphenylalanine,Peptide,Dipeptide,31530,LC/MS Pos,4099799;4099798,NA,40 +THYMOL_SULFATE,thymol sulfate,Xenobiotics,Food Component/Plant,36095,LC/MS Neg,NA,HMDB01878,30 +THYROXINE,thyroxine,Amino Acid,Phenylalanine and Tyrosine Metabolism,46079,LC/MS Pos,5819,HMDB01918,446 +TIGLOYLGLYCINE,tigloylglycine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",1598,LC/MS Pos,6441567,HMDB00959,102 +TIGLYL_CARNITINE,tiglyl carnitine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",35428,LC/MS Pos,22833596,HMDB02366,0 +TRANS_4_HYDROXYPROLINE,trans-4-hydroxyproline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,32306,LC/MS Polar,5810,HMDB00725,0 +TRANS_UROCANATE,trans-urocanate,Amino Acid,Histidine Metabolism,607,LC/MS Pos,736715,HMDB00301,2 +TRIGONELLINE__N__METHYLNICOTI,trigonelline (N'-methylnicotinate),Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,32401,LC/MS Pos,5570,HMDB00875,0 +TRIMETHYLAMINE_N_OXIDE,trimethylamine N-oxide,Lipid,Phospholipid Metabolism,40406,LC/MS Pos,1145,HMDB00925,177 +TRYPTOPHAN,tryptophan,Amino Acid,Tryptophan Metabolism,54,LC/MS Pos,6305,HMDB00929,0 +TRYPTOPHAN_BETAINE,tryptophan betaine,Amino Acid,Tryptophan Metabolism,37097,LC/MS Pos,442106,HMDB61115,4 +TYRAMINE_O_SULFATE,tyramine O-sulfate,Amino Acid,Phenylalanine and Tyrosine Metabolism,48408,LC/MS Neg,153005,HMDB06409,50 +TYROSINE,tyrosine,Amino Acid,Phenylalanine and Tyrosine Metabolism,1299,LC/MS Pos,6057,HMDB00158,0 +UMBELLIFERONE_SULFATE,umbelliferone sulfate,Xenobiotics,Food Component/Plant,48674,LC/MS Neg,129659,NA,178 +UNDECANEDIOATE,undecanedioate,Lipid,"Fatty Acid, Dicarboxylate",42395,LC/MS Neg,15816,HMDB00888,8 +URACIL,uracil,Nucleotide,"Pyrimidine Metabolism, Uracil containing",605,LC/MS Polar,1174,HMDB00300,659 +URATE,urate,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",1604,LC/MS Neg,1175,HMDB00289,0 +UREA,urea,Amino Acid,Urea cycle; Arginine and Proline Metabolism,1670,LC/MS Pos,1176,HMDB00294,0 +URIDINE,uridine,Nucleotide,"Pyrimidine Metabolism, Uracil containing",606,LC/MS Neg,6029,HMDB00296,2 +URSODEOXYCHOLATE,ursodeoxycholate,Lipid,Secondary Bile Acid Metabolism,1605,LC/MS Neg,31401,HMDB00946,244 +VALERYLCARNITINE,valerylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),34406,LC/MS Pos,6426903,HMDB13128,87 +VALINE,valine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",1649,LC/MS Pos,6287,HMDB00883,0 +VALYLGLYCINE,valylglycine,Peptide,Dipeptide,40475,LC/MS Neg,136487,NA,184 +VALYLLEUCINE,valylleucine,Peptide,Dipeptide,39994,LC/MS Pos,352039,NA,116 +VANILLIC_ALCOHOL_SULFATE,vanillic alcohol sulfate,Amino Acid,Phenylalanine and Tyrosine Metabolism,48733,LC/MS Neg,NA,NA,323 +VANILLYLMANDELATE__VMA_,vanillylmandelate (VMA),Amino Acid,Phenylalanine and Tyrosine Metabolism,1567,LC/MS Neg,1245,HMDB00291,0 +XANTHINE,xanthine,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",3147,LC/MS Pos,1188,HMDB00292,0 +XANTHOSINE,xanthosine,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",15136,LC/MS Pos,64959,HMDB00299,53 +XANTHURENATE,xanthurenate,Amino Acid,Tryptophan Metabolism,15679,LC/MS Neg,5699,HMDB00881,158 +XYLITOL,xylitol,Carbohydrate,Pentose Metabolism,4966,GC/MS,6912,HMDB02917,253 +_10_HEPTADECENOATE__17_1N7_,10-heptadecenoate (17:1n7),Lipid,Long Chain Fatty Acid,33971,LC/MS Neg,5312435,HMDB60038,3 +_10_NONADECENOATE__19_1N9_,10-nonadecenoate (19:1n9),Lipid,Long Chain Fatty Acid,33972,LC/MS Neg,5312513,HMDB13622,3 +_10_UNDECENOATE__11_1N1_,10-undecenoate (11:1n1),Lipid,Medium Chain Fatty Acid,32497,LC/MS Neg,NA,NA,0 +_11_DEHYDROCORTICOSTERONE,11-dehydrocorticosterone,Lipid,Steroid,39779,LC/MS Pos,NA,NA,809 +_11_KETOETIOCHOLANOLONE_GLUCU,11-ketoetiocholanolone glucuronide,Lipid,Steroid,47135,LC/MS Neg,NA,NA,482 +_12_13_DIHOME,"12,13-DiHOME",Lipid,"Fatty Acid, Dihydroxy",38395,LC/MS Neg,10236635,HMDB04705,59 +_13_HODE___9_HODE,13-HODE + 9-HODE,Lipid,"Fatty Acid, Monohydroxy",37752,LC/MS Neg,43013,NA,3 +_15_METHYLPALMITATE__ISOBAR_W,15-methylpalmitate (isobar with 2-methylpalmitate),Lipid,"Fatty Acid, Branched",38768,LC/MS Neg,17903417,NA,36 +_16_HYDROXYPALMITATE,16-hydroxypalmitate,Lipid,"Fatty Acid, Monohydroxy",39609,LC/MS Neg,10466,HMDB06294,0 +_17_METHYLSTEARATE,17-methylstearate,Lipid,"Fatty Acid, Branched",38296,LC/MS Neg,3083779,NA,5 +_1_2_3_BENZENETRIOL_SULFATE_2,"1,2,3-benzenetriol sulfate (2)",Xenobiotics,Chemical,48762,LC/MS Neg,NA,NA,114 +_1_2_DIPALMITOYLGLYCEROL,"1,2-dipalmitoylglycerol",Lipid,Diacylglycerol,11953,GC/MS,99931,HMDB07098,283 +_1_2_PROPANEDIOL,"1,2-propanediol",Xenobiotics,Chemical,38002,GC/MS,1030,HMDB01881,11 +_1_3_7_TRIMETHYLURATE,"1,3,7-trimethylurate",Xenobiotics,Xanthine Metabolism,34404,LC/MS Neg,79437,HMDB02123,108 +_1_3_DIMETHYLURATE,"1,3-dimethylurate",Xenobiotics,Xanthine Metabolism,32391,LC/MS Pos,70346,HMDB01857,418 +_1_3_DIPALMITOYLGLYCEROL,"1,3-dipalmitoylglycerol",Lipid,Diacylglycerol,35728,GC/MS,68149,HMDB31011,245 +_1_5_ANHYDROGLUCITOL__1_5_AG_,"1,5-anhydroglucitol (1,5-AG)",Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",20675,LC/MS Neg,64960,HMDB02712,0 +_1_6_ANHYDROGLUCOSE,"1,6-anhydroglucose",Xenobiotics,Food Component/Plant,21049,GC/MS,2724705,HMDB00640,32 +_1_7_DIMETHYLURATE,"1,7-dimethylurate",Xenobiotics,Xanthine Metabolism,34400,LC/MS Neg,91611,HMDB11103,32 +_1_ARACHIDONOYLGLYCEROPHOSCHO,1-arachidonoylglycerophosphocholine (20:4n6)*,Lipid,Lysolipid,33228,LC/MS Pos,NA,HMDB10395,0 +_1_ARACHIDONOYLGLYCEROPHOSETH,1-arachidonoylglycerophosphoethanolamine*,Lipid,Lysolipid,35186,LC/MS Neg,42607465,HMDB11517,0 +_1_ARACHIDONOYLGLYCEROPHOSINO,1-arachidonoylglycerophosphoinositol*,Lipid,Lysolipid,34214,LC/MS Neg,NA,HMDB61690,0 +_1_ARACHIDONOYLGLYERCOPHOSPHA,1-arachidonoylglyercophosphate,Lipid,Lysolipid,46325,LC/MS Neg,NA,NA,2 +_1_ARACHIDONYLGLYCEROL,1-arachidonylglycerol,Lipid,Monoacylglycerol,34397,LC/MS Neg,5282281,HMDB11572,9 +_1_DIHOMO_LINOLENYLGLYCEROL__,"1-dihomo-linolenylglycerol (alpha, gamma)",Lipid,Monoacylglycerol,48341,LC/MS Neg,NA,NA,12 +_1_DOCOSAHEXAENOYLGLYCEROL,1-docosahexaenoylglycerol,Lipid,Monoacylglycerol,35153,LC/MS Neg,NA,HMDB11587,26 +_1_LINOLENOYLGLYCEROL,1-linolenoylglycerol,Lipid,Monoacylglycerol,34393,LC/MS Neg,53480978,HMDB11569,19 +_1_LINOLENOYLGLYCEROPHOSPHOCH,1-linolenoylglycerophosphocholine (18:3n3)*,Lipid,Lysolipid,45951,LC/MS Pos,NA,NA,0 +_1_LINOLEOYLGLYCERO,1-linoleoylglycerol (1-monolinolein),Lipid,Monoacylglycerol,27447,LC/MS Neg,5283469,NA,4 +_1_LINOLEOYLGLYCEROPHOSPHOCHO,1-linoleoylglycerophosphocholine (18:2n6),Lipid,Lysolipid,34419,LC/MS Pos,11988421,HMDB10386,0 +_1_LINOLEOYLGLYCEROPHOSPHOETH,1-linoleoylglycerophosphoethanolamine*,Lipid,Lysolipid,32635,LC/MS Neg,52925130,HMDB11507,2 +_1_LINOLEOYLGLYCEROPHOSPHOINO,1-linoleoylglycerophosphoinositol*,Lipid,Lysolipid,36594,LC/MS Neg,NA,NA,0 +_1_METHYLHISTIDINE,1-methylhistidine,Amino Acid,Histidine Metabolism,30460,LC/MS Neg,92105,HMDB00001,11 +_1_METHYLIMIDAZOLEACETATE,1-methylimidazoleacetate,Amino Acid,Histidine Metabolism,32350,LC/MS Pos,75810,HMDB02820,0 +_1_METHYLNICOTINAMIDE,1-methylnicotinamide,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,27665,LC/MS Pos,10129985,HMDB00699,311 +_1_METHYLURATE,1-methylurate,Xenobiotics,Xanthine Metabolism,34395,LC/MS Pos,69726,HMDB03099,18 +_1_METHYLXANTHINE,1-methylxanthine,Xenobiotics,Xanthine Metabolism,34389,LC/MS Pos,80220,HMDB10738,32 +_1_MYRISTOYLGLYCEROL,1-myristoylglycerol (1-monomyristin),Lipid,Monoacylglycerol,35625,LC/MS Neg,79050,HMDB11561,21 +_1_OLEOYLGLYCERO,1-oleoylglycerol (1-monoolein),Lipid,Monoacylglycerol,21184,LC/MS Pos,5283468,HMDB11567,89 +_1_OLEOYLGLYCEROPHOSPHOCHOLIN,1-oleoylglycerophosphocholine (18:1),Lipid,Lysolipid,48258,LC/MS Pos,16081932,HMDB02815,0 +_1_OLEOYLGLYCEROPHOSPHOETHANO,1-oleoylglycerophosphoethanolamine,Lipid,Lysolipid,35628,LC/MS Neg,9547071,HMDB11506,1 +_1_OLEOYLGLYCEROPHOSPHOGLYCER,1-oleoylglycerophosphoglycerol*,Lipid,Lysolipid,45968,LC/MS Neg,NA,NA,540 +_1_OLEOYLGLYCEROPHOSPHOINOSIT,1-oleoylglycerophosphoinositol*,Lipid,Lysolipid,36602,LC/MS Neg,NA,NA,10 +_1_OLEOYLPLASMENYLETHANOLAMIN,1-oleoylplasmenylethanolamine*,Lipid,Lysolipid,44621,LC/MS Neg,NA,NA,2 +_1_PALMITOLEOYLGLYCEROPHOSPHO,1-palmitoleoylglycerophosphocholine (16:1)*,Lipid,Lysolipid,33230,LC/MS Pos,24779461,HMDB10383,0 +_1_PALMITOYLGLYCEROL,1-palmitoylglycerol (1-monopalmitin),Lipid,Monoacylglycerol,21127,GC/MS,14900,HMDB31074,23 +_1_PALMITOYLGLYCEROPHOSPHATE,1-palmitoylglycerophosphate,Lipid,Lysolipid,34428,LC/MS Neg,6419701,HMDB00327,53 +_1_PALMITOYLGLYCEROPHOSPHOCHO,1-palmitoylglycerophosphocholine (16:0),Lipid,Lysolipid,33955,LC/MS Pos,86554,HMDB10382,0 +_1_PALMITOYLGLYCEROPHOSPHOETH,1-palmitoylglycerophosphoethanolamine,Lipid,Lysolipid,35631,LC/MS Neg,9547069,HMDB11503,1 +_1_PALMITOYLGLYCEROPHOSPHOGLY,1-palmitoylglycerophosphoglycerol*,Lipid,Lysolipid,45970,LC/MS Neg,3300276,NA,650 +_1_PALMITOYLGLYCEROPHOSPHOINO,1-palmitoylglycerophosphoinositol*,Lipid,Lysolipid,35305,LC/MS Neg,NA,HMDB61695,129 +_1_PALMITOYLPLASMENYLETHANOLA,1-palmitoylplasmenylethanolamine*,Lipid,Lysolipid,39270,LC/MS Neg,NA,NA,1 +_1_STEAROYLGLYCEROPHOSPHOCHOL,1-stearoylglycerophosphocholine (18:0),Lipid,Lysolipid,33961,LC/MS Pos,497299,HMDB10384,0 +_1_STEAROYLGLYCEROPHOSPHOETHA,1-stearoylglycerophosphoethanolamine,Lipid,Lysolipid,42398,LC/MS Neg,9547068,HMDB11130,0 +_1_STEAROYLGLYCEROPHOSPHOINOS,1-stearoylglycerophosphoinositol,Lipid,Lysolipid,19324,LC/MS Neg,NA,HMDB61696,0 +_1_STEAROYLPLASMENYLETHANOLAM,1-stearoylplasmenylethanolamine*,Lipid,Lysolipid,39271,LC/MS Neg,NA,NA,0 +_21_HYDROXYPREGNENOLONE_DISUL,21-hydroxypregnenolone disulfate,Lipid,Steroid,46115,LC/MS Neg,134595,HMDB04026,11 +_2_3_DIHYDROXYISOVALERATE,"2,3-dihydroxyisovalerate",Xenobiotics,Food Component/Plant,38276,LC/MS Polar,677,HMDB12141,0 +_2_AMINOADIPATE,2-aminoadipate,Amino Acid,Lysine Metabolism,6146,LC/MS Pos,469,HMDB00510,1 +_2_AMINOBUTYRATE,2-aminobutyrate,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",42374,LC/MS Pos,439691,HMDB00650,1 +_2_AMINOHEPTANOATE,2-aminoheptanoate,Lipid,"Fatty Acid, Amino",43761,LC/MS Pos,227939,NA,0 +_2_AMINOOCTANOATE,2-aminooctanoate,Lipid,"Fatty Acid, Amino",43343,LC/MS Pos,69522,HMDB00991,4 +_2_AMINOPHENOL_SULFATE,2-aminophenol sulfate,Xenobiotics,Chemical,43266,LC/MS Neg,181670,HMDB61116,4 +_2_ARACHIDONOYL_GLYCEROL,2-arachidonoyl glycerol,Lipid,Monoacylglycerol,19266,LC/MS Neg,5282280,HMDB04666,150 +_2_ETHYLHEXANOATE,2-ethylhexanoate,Xenobiotics,Chemical,1554,LC/MS Neg,8697,HMDB31230,1 +_2_ETHYLPHENYLSULFATE,2-ethylphenylsulfate,Xenobiotics,Benzoate Metabolism,36847,LC/MS Neg,NA,NA,735 +_2_HYDROXYACETAMINOPHEN_SULFA,2-hydroxyacetaminophen sulfate*,Xenobiotics,Drug,33173,LC/MS Neg,NA,NA,616 +_2_HYDROXYADIPATE,2-hydroxyadipate,Lipid,"Fatty Acid, Dicarboxylate",31934,LC/MS Polar,193530,HMDB00321,371 +_2_HYDROXYBUTYRATE__AHB_,2-hydroxybutyrate (AHB),Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",21044,GC/MS,440864,HMDB00008,1 +_2_HYDROXYDECANOATE,2-hydroxydecanoate,Lipid,"Fatty Acid, Monohydroxy",42489,LC/MS Neg,21488,NA,0 +_2_HYDROXYGLUTARATE,2-hydroxyglutarate,Lipid,"Fatty Acid, Dicarboxylate",37253,GC/MS,43,HMDB00606,111 +_2_HYDROXYHIPPURATE__SALICYLU,2-hydroxyhippurate (salicylurate),Xenobiotics,Benzoate Metabolism,18281,LC/MS Neg,10253,HMDB00840,15 +_2_HYDROXYISOBUTYRATE,2-hydroxyisobutyrate,Xenobiotics,Chemical,22030,GC/MS,11671,HMDB00729,4 +_2_HYDROXYOCTANOATE,2-hydroxyoctanoate,Lipid,"Fatty Acid, Monohydroxy",22036,LC/MS Neg,94180,HMDB02264,2 +_2_HYDROXYPALMITATE,2-hydroxypalmitate,Lipid,"Fatty Acid, Monohydroxy",35675,LC/MS Neg,92836,HMDB31057,1 +_2_HYDROXYPHENYLACETATE,2-hydroxyphenylacetate,Amino Acid,Phenylalanine and Tyrosine Metabolism,1432,LC/MS Neg,11970,HMDB00669,141 +_2_HYDROXYSTEARATE,2-hydroxystearate,Lipid,"Fatty Acid, Monohydroxy",17945,LC/MS Neg,69417,NA,3 +_2_HYDROXY_3_METHYLVALERATE,2-hydroxy-3-methylvalerate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",36746,LC/MS Neg,164623,HMDB00317,4 +_2_ISOPROPYLMALATE,2-isopropylmalate,Xenobiotics,Food Component/Plant,15667,LC/MS Neg,77,HMDB00402,498 +_2_LINOLEOYLGLYCEROL__2_MONOL,2-linoleoylglycerol (2-monolinolein),Lipid,Monoacylglycerol,32506,LC/MS Neg,5365676,HMDB11538,77 +_2_METHOXYACETAMINOPHEN_GLUCU,2-methoxyacetaminophen glucuronide*,Xenobiotics,Drug,33161,LC/MS Neg,NA,NA,936 +_2_METHOXYACETAMINOPHEN_SULFA,2-methoxyacetaminophen sulfate*,Xenobiotics,Drug,47031,LC/MS Neg,NA,NA,935 +_2_METHYLBUTYRYLCARNITINE,2-methylbutyrylcarnitine (C5),Amino Acid,"Leucine, Isoleucine and Valine Metabolism",45095,LC/MS Pos,6426901,HMDB00378,1 +_2_METHYLMALONYL_CARNITINE,2-methylmalonyl carnitine,Lipid,Fatty Acid Synthesis,35482,LC/MS Pos,53481628,HMDB13133,3 +_2_METHYOXYRESORCINOL_SULFATE,2-methyoxyresorcinol sulfate,Xenobiotics,Chemical,48445,LC/MS Neg,NA,NA,245 +_2_OXINDOLE_3_ACETATE,2-oxindole-3-acetate,Xenobiotics,Food Component/Plant,40479,LC/MS Pos,3080590,NA,680 +_2_PALMITOLEOYLGLYCEROPHOSPHO,2-palmitoleoylglycerophosphocholine*,Lipid,Lysolipid,35819,LC/MS Pos,NA,NA,88 +_2_PALMITOYLGLYCEROPHOSPHOCHO,2-palmitoylglycerophosphocholine*,Lipid,Lysolipid,35253,LC/MS Pos,15061532,HMDB61702,0 +_2_PIPERIDINONE,2-piperidinone,Xenobiotics,Food Component/Plant,43400,LC/MS Pos,12665,NA,11 +_2_PYRROLIDINONE,2-pyrrolidinone,Xenobiotics,Chemical,31675,LC/MS Pos,12025,HMDB02039,15 +_2_STEAROYLGLYCEROPHOSPHOCHOL,2-stearoylglycerophosphocholine*,Lipid,Lysolipid,35255,LC/MS Pos,10208382,NA,0 +_2_STEAROYLGLYCEROPHOSPHOETHA,2-stearoylglycerophosphoethanolamine*,Lipid,Lysolipid,41220,LC/MS Neg,NA,NA,0 +_2__DEOXYURIDINE,2'-deoxyuridine,Nucleotide,"Pyrimidine Metabolism, Uracil containing",1412,LC/MS Neg,13712,HMDB00012,18 +_3B_HYDROXY_5_CHOLENOIC_ACID,3b-hydroxy-5-cholenoic acid,Lipid,Secondary Bile Acid Metabolism,43507,LC/MS Neg,92997,HMDB00308,370 +_3_7_DIMETHYLURATE,"3,7-dimethylurate",Xenobiotics,Xanthine Metabolism,34399,LC/MS Neg,83126,HMDB01982,174 +_3_AMINOISOBUTYRATE,3-aminoisobutyrate,Nucleotide,"Pyrimidine Metabolism, Thymine containing",1566,GC/MS,64956,HMDB03911,528 +_3_ETHYLPHENYLSULFATE,3-ethylphenylsulfate,Xenobiotics,Benzoate Metabolism,36848,LC/MS Neg,NA,NA,301 +_3_HYDROXYBUTYRATE__BHBA_,3-hydroxybutyrate (BHBA),Lipid,Ketone Bodies,542,LC/MS Polar,441,HMDB00357,0 +_3_HYDROXYDECANOATE,3-hydroxydecanoate,Lipid,"Fatty Acid, Monohydroxy",22053,LC/MS Neg,26612,HMDB02203,1 +_3_HYDROXYHIPPURATE,3-hydroxyhippurate,Xenobiotics,Benzoate Metabolism,39600,LC/MS Neg,450268,HMDB06116,2 +_3_HYDROXYINDOLIN_2_ONE,3-hydroxyindolin-2-one,Xenobiotics,Food Component/Plant,42561,LC/MS Pos,6097,NA,139 +_3_HYDROXYISOBUTYRATE,3-hydroxyisobutyrate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",1549,LC/MS Polar,87,HMDB00336,0 +_3_HYDROXYLAURATE,3-hydroxylaurate,Lipid,"Fatty Acid, Monohydroxy",32457,LC/MS Neg,94216,HMDB00387,6 +_3_HYDROXYOCTANOATE,3-hydroxyoctanoate,Lipid,"Fatty Acid, Monohydroxy",22001,LC/MS Neg,26613,HMDB01954,1 +_3_HYDROXYPYRIDINE_SULFATE,3-hydroxypyridine sulfate,Xenobiotics,Chemical,48448,LC/MS Neg,NA,NA,4 +_3_HYDROXYSEBACATE,3-hydroxysebacate,Lipid,"Fatty Acid, Monohydroxy",31943,LC/MS Neg,3017884,HMDB00350,76 +_3_HYDROXY_2_ETHYLPROPIONATE,3-hydroxy-2-ethylpropionate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",32397,LC/MS Neg,188979,HMDB00396,1 +_3_HYDROXY_3_METHYLGLUTARATE,3-hydroxy-3-methylglutarate,Lipid,Mevalonate Metabolism,531,LC/MS Polar,1662,HMDB00355,0 +_3_INDOXYL_SULFATE,3-indoxyl sulfate,Amino Acid,Tryptophan Metabolism,27672,LC/MS Neg,10258,HMDB00682,0 +_3_METHOXYCATECHOL_SULFATE_1,3-methoxycatechol sulfate (1),Xenobiotics,Benzoate Metabolism,48763,LC/MS Neg,NA,NA,23 +_3_METHOXYCATECHOL_SULFATE_2,3-methoxycatechol sulfate (2),Xenobiotics,Benzoate Metabolism,48752,LC/MS Neg,NA,NA,485 +_3_METHOXYTYRAMINE_SULFATE,3-methoxytyramine sulfate,Amino Acid,Phenylalanine and Tyrosine Metabolism,44618,LC/MS Neg,NA,NA,305 +_3_METHOXYTYROSINE,3-methoxytyrosine,Amino Acid,Phenylalanine and Tyrosine Metabolism,12017,LC/MS Pos,1670,HMDB01434,0 +_3_METHYLADIPATE,3-methyladipate,Lipid,"Fatty Acid, Dicarboxylate",36749,LC/MS Polar,12292,HMDB00555,180 +_3_METHYLGLUTACONATE,3-methylglutaconate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",38667,LC/MS Pos,1551553,HMDB00522,41 +_3_METHYLGLUTARYLCARNITINE_2,3-methylglutarylcarnitine (2),Amino Acid,Lysine Metabolism,46548,LC/MS Pos,128145,HMDB00552,6 +_3_METHYLHISTIDINE,3-methylhistidine,Amino Acid,Histidine Metabolism,15677,LC/MS Neg,64969,HMDB00479,2 +_3_METHYLXANTHINE,3-methylxanthine,Xenobiotics,Xanthine Metabolism,32445,LC/MS Pos,70639,HMDB01886,29 +_3_METHYL_2_OXOBUTYRATE,3-methyl-2-oxobutyrate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",44526,LC/MS Neg,49,HMDB00019,1 +_3_METHYL_2_OXOVALERATE,3-methyl-2-oxovalerate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",15676,LC/MS Neg,47,HMDB03736,0 +_3_METHYL_CATECHOL_SULFATE_1,3-methyl catechol sulfate (1),Xenobiotics,Benzoate Metabolism,46165,LC/MS Neg,NA,NA,11 +_3_METHYL_CATECHOL_SULFATE_2,3-methyl catechol sulfate (2),Xenobiotics,Benzoate Metabolism,46164,LC/MS Neg,NA,NA,305 +_3_PHENYLPROPIONATE,3-phenylpropionate (hydrocinnamate),Amino Acid,Phenylalanine and Tyrosine Metabolism,15749,LC/MS Neg,107,HMDB00764,40 +_3_UREIDOPROPIONATE,3-ureidopropionate,Nucleotide,"Pyrimidine Metabolism, Uracil containing",3155,LC/MS Pos,111,HMDB00026,10 +_3__3_HYDROXYPHENYL_PROPIONAT,3-(3-hydroxyphenyl)propionate,Amino Acid,Phenylalanine and Tyrosine Metabolism,35635,LC/MS Neg,91,HMDB00375,46 +_3__3__SULFOOXY_PHENYL_PROPAN,3-[3-(sulfooxy)phenyl]propanoic acid,Amino Acid,Phenylalanine and Tyrosine Metabolism,45415,LC/MS Neg,187488,NA,195 +_3__4_HYDROXYPHENYL_LACTATE,3-(4-hydroxyphenyl)lactate,Amino Acid,Phenylalanine and Tyrosine Metabolism,32197,LC/MS Neg,9378,HMDB00755,2 +_3__4_HYDROXYPHENYL_PROPIONAT,3-(4-hydroxyphenyl)propionate,Amino Acid,Phenylalanine and Tyrosine Metabolism,39587,LC/MS Neg,10394,HMDB02199,381 +_3__CYSTEIN_S_YL_ACETAMINOPHE,3-(cystein-S-yl)acetaminophen*,Xenobiotics,Drug,34365,LC/MS Pos,5233914,NA,1050 +_3__N_ACETYL_L_CYSTEIN_S_YL_,3-(N-acetyl-L-cystein-S-yl) acetaminophen,Xenobiotics,Drug,45721,LC/MS Neg,83967,NA,899 +_4_ACETAMIDOBUTANOATE,4-acetamidobutanoate,Amino Acid,Polyamine Metabolism,1558,LC/MS Pos,18189,HMDB03681,0 +_4_ACETAMIDOPHENOL,4-acetamidophenol,Xenobiotics,Drug,12032,LC/MS Neg,1983,HMDB01859,1082 +_4_ACETAMIDOPHENYLGLUCURONIDE,4-acetamidophenylglucuronide,Xenobiotics,Drug,15736,LC/MS Neg,83944,HMDB10316,739 +_4_ACETAMINOPHEN_SULFATE,4-acetaminophen sulfate,Xenobiotics,Drug,37475,LC/MS Neg,83939,HMDB59911,503 +_4_ACETYLPHENOL_SULFATE,4-acetylphenol sulfate,Xenobiotics,Drug,44620,LC/MS Neg,4684006,NA,190 +_4_ALLYLPHENOL_SULFATE,4-allylphenol sulfate,Xenobiotics,Food Component/Plant,37181,LC/MS Neg,NA,NA,6 +_4_ANDROSTEN_3ALPHA_17ADM_2,"4-androsten-3alpha,17alpha-diol monosulfate (2)",Lipid,Steroid,37207,LC/MS Neg,NA,NA,277 +_4_ANDROSTEN_3ALPHA_17ADM_3,"4-androsten-3alpha,17alpha-diol monosulfate (3)",Lipid,Steroid,37209,LC/MS Neg,NA,NA,15 +_4_ANDROSTEN_3BETA_17BDM_2,"4-androsten-3beta,17beta-diol monosulfate (2)",Lipid,Steroid,37210,LC/MS Neg,NA,NA,48 +_4_ANDROSTEN_3BETA_17BETA_D_1,"4-androsten-3beta,17beta-diol disulfate (1)",Lipid,Steroid,37202,LC/MS Neg,10634,HMDB03818,0 +_4_ANDROSTEN_3BETA_17BETA_D_2,"4-androsten-3beta,17beta-diol disulfate (2)",Lipid,Steroid,37203,LC/MS Neg,10634,HMDB03818,0 +_4_ETHYLPHENYLSULFATE,4-ethylphenylsulfate,Xenobiotics,Benzoate Metabolism,36099,LC/MS Neg,NA,NA,0 +_4_GUANIDINOBUTANOATE,4-guanidinobutanoate,Amino Acid,Guanidino and Acetamido Metabolism,15681,LC/MS Pos,500,HMDB03464,13 +_4_HYDROXYCHLOROTHALONIL,4-hydroxychlorothalonil,Xenobiotics,Chemical,48441,LC/MS Neg,34217,NA,0 +_4_HYDROXYHIPPURATE,4-hydroxyhippurate,Xenobiotics,Benzoate Metabolism,35527,LC/MS Neg,151012,HMDB13678,0 +_4_HYDROXYPHENYLACETATE,4-hydroxyphenylacetate,Amino Acid,Phenylalanine and Tyrosine Metabolism,541,LC/MS Neg,127,HMDB00020,73 +_4_HYDROXYPHENYLPYRUVATE,4-hydroxyphenylpyruvate,Amino Acid,Phenylalanine and Tyrosine Metabolism,1669,LC/MS Neg,979,HMDB00707,25 +_4_IMIDAZOLEACETATE,4-imidazoleacetate,Amino Acid,Histidine Metabolism,32349,LC/MS Pos,96215,HMDB02024,359 +_4_METHYLCATECHOL_SULFATE,4-methylcatechol sulfate,Xenobiotics,Benzoate Metabolism,46146,LC/MS Neg,NA,NA,0 +_4_METHYL_2_OXOPENTANOATE,4-methyl-2-oxopentanoate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",22116,LC/MS Neg,70,HMDB00695,10 +_4_VINYLGUAIACOL_SULFATE,4-vinylguaiacol sulfate,Xenobiotics,Food Component/Plant,48442,LC/MS Neg,NA,NA,131 +_4_VINYLPHENOL_SULFATE,4-vinylphenol sulfate,Xenobiotics,Benzoate Metabolism,36098,LC/MS Neg,6426766,HMDB04072,0 +_5ALPHA_ANDROSTAN_3BETA_17ALP,"5alpha-androstan-3beta,17alpha-diol disulfate",Lipid,Steroid,37187,LC/MS Neg,NA,NA,287 +_5ALPHA_ANDROSTAN_3BETA_17BET,"5alpha-androstan-3beta,17beta-diol disulfate",Lipid,Steroid,37190,LC/MS Neg,242332,HMDB00493,8 +_5ALPHA_PREGNAN_3AORB_20BDD,"5alpha-pregnan-3(alpha or beta),20beta-diol disulfate",Lipid,Steroid,46172,LC/MS Neg,5127902,NA,638 +_5ALPHA_PREGNAN_3BETA_20ADD,"5alpha-pregnan-3beta,20alpha-diol disulfate",Lipid,Steroid,37198,LC/MS Neg,NA,NA,15 +_5ALPHA_PREGNAN_3BETA_20ADM2,"5alpha-pregnan-3beta,20alpha-diol monosulfate (2)",Lipid,Steroid,37200,LC/MS Neg,NA,NA,128 +_5A_ANDROSTAN_3A_17BDD,"5alpha-androstan-3alpha,17beta-diol disulfate",Lipid,Steroid,37184,LC/MS Neg,NA,NA,743 +_5A_ANDROSTAN_3A_17BDM1,"5alpha-androstan-3alpha,17beta-diol monosulfate (1)",Lipid,Steroid,37186,LC/MS Neg,NA,NA,251 +_5A_ANDROSTAN_3B_17BDM1,"5alpha-androstan-3beta,17beta-diol monosulfate (1)",Lipid,Steroid,37191,LC/MS Neg,NA,NA,454 +_5_6_DIHYDROTHYMINE,"5,6-dihydrothymine",Nucleotide,"Pyrimidine Metabolism, Thymine containing",1418,LC/MS Pos,93556,HMDB00079,0 +_5_6_DIHYDROURACIL,"5,6-dihydrouracil",Nucleotide,"Pyrimidine Metabolism, Uracil containing",1559,LC/MS Pos,649,HMDB00076,4 +_5_ACETYLAMINO_6_AMINO_3_METH,5-acetylamino-6-amino-3-methyluracil,Xenobiotics,Xanthine Metabolism,34424,LC/MS Neg,88299,HMDB04400,120 +_5_DODECENOATE__12_1N7_,5-dodecenoate (12:1n7),Lipid,Medium Chain Fatty Acid,33968,LC/MS Neg,5312378,HMDB00529,14 +_5_HYDROXYHEXANOATE,5-hydroxyhexanoate,Lipid,"Fatty Acid, Monohydroxy",31938,LC/MS Neg,170748,HMDB00525,33 +_5_HYDROXYINDOLEACETATE,5-hydroxyindoleacetate,Amino Acid,Tryptophan Metabolism,437,LC/MS Pos,1826,HMDB00763,46 +_5_METHYLTHIOADENOSINE__MTA_,5-methylthioadenosine (MTA),Amino Acid,Polyamine Metabolism,1419,LC/MS Pos,439176,HMDB01173,47 +_5_METHYLURIDINE__RIBOTHYMIDI,5-methyluridine (ribothymidine),Nucleotide,"Pyrimidine Metabolism, Uracil containing",35136,LC/MS Neg,445408,HMDB00884,0 +_5_OXOPROLINE,5-oxoproline,Amino Acid,Glutathione Metabolism,1494,LC/MS Neg,7405,HMDB00267,0 +_6_OXOPIPERIDINE_2_CARBOXYLIC,6-oxopiperidine-2-carboxylic acid,Xenobiotics,Drug,43231,LC/MS Pos,3014237,NA,2 +_7_HOCA,7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca),Lipid,Sterol,36776,LC/MS Neg,3081085,HMDB12458,0 +_7_METHYLGUANINE,7-methylguanine,Nucleotide,"Purine Metabolism, Guanine containing",35114,LC/MS Pos,11361,HMDB00897,0 +_7_METHYLURATE,7-methylurate,Xenobiotics,Xanthine Metabolism,39598,LC/MS Neg,69160,NA,68 +_7_METHYLXANTHINE,7-methylxanthine,Xenobiotics,Xanthine Metabolism,34390,LC/MS Pos,68374,HMDB01991,21 \ No newline at end of file