#METABOLOMICS WORKBENCH sdasari_20220217_075308 DATATRACK_ID:3093 STUDY_ID:ST002090 ANALYSIS_ID:AN003414 VERSION 1 CREATED_ON 02-08-2024 #PROJECT PR:PROJECT_TITLE Fecal Metabolomics PR:PROJECT_TYPE Untargeted MS of mice fecal samples PR:PROJECT_SUMMARY Proteases constitute the largest enzyme gene family in vertebrates with PR:PROJECT_SUMMARY intracellular and secreted proteases having critical roles in cellular and organ PR:PROJECT_SUMMARY physiology. Intestinal tract contains diverse set of proteases mediating PR:PROJECT_SUMMARY digestion, microbial responses, epithelial and immune signaling. Transit of PR:PROJECT_SUMMARY chyme through the intestinal tract results in significant suppression of PR:PROJECT_SUMMARY proteases. Although endogenous protease inhibitors have been identified, the PR:PROJECT_SUMMARY broader mechanisms underlying protease regulation in the intestinal tract PR:PROJECT_SUMMARY remains unclear. The objective of this study was to determine microbial PR:PROJECT_SUMMARY regulation of proteolytic activity in intestinal tract using phenotype of PR:PROJECT_SUMMARY post-infection irritable bowel syndrome, a condition characterized by high fecal PR:PROJECT_SUMMARY proteolytic activity. Proteases of host pancreatic origin (chymotrypsin like PR:PROJECT_SUMMARY pancreatic elastase 2A, 3B and trypsin 2) drove proteolytic activity. Of the 14 PR:PROJECT_SUMMARY differentially abundant taxa, high proteolytic activity state was characterized PR:PROJECT_SUMMARY by complete absence of the commensal Alistipes putredinis. Germ free mice had PR:PROJECT_SUMMARY very high proteolytic activity (10-fold of specific-pathogen free mice) which PR:PROJECT_SUMMARY dropped significantly upon humanization with microbiota from healthy volunteers. PR:PROJECT_SUMMARY In contrast, high proteolytic activity microbiota failed to inhibit it, a defect PR:PROJECT_SUMMARY that corrected with fecal microbiota transplant as well as addition of A. PR:PROJECT_SUMMARY putredinis. These mice also had increased intestinal permeability similar to PR:PROJECT_SUMMARY that seen in patients. Microbiota β-glucuronidases mediate bilirubin PR:PROJECT_SUMMARY deconjugation and unconjugated bilirubin is an inhibitor of serine proteases. We PR:PROJECT_SUMMARY found that high proteolytic activity patients had lower urobilinogen levels, a PR:PROJECT_SUMMARY product of bilirubin deconjugation. Mice colonized with β-glucuronidase PR:PROJECT_SUMMARY overexpressing E. coli demonstrated significant inhibition of proteolytic PR:PROJECT_SUMMARY activity and treatment with β-glucuronidase inhibitors increased it. The PR:PROJECT_SUMMARY findings establish that specific commensal microbiota mediates effective PR:PROJECT_SUMMARY inhibition of host pancreatic proteases and maintains intestinal barrier PR:PROJECT_SUMMARY function through the production of β-glucuronidases. This suggests an important PR:PROJECT_SUMMARY homeostatic role for commensal intestinal microbiota. PR:INSTITUTE Mayo Clinic PR:DEPARTMENT Biomedical Statistics and Informatics PR:LABORATORY ENSP PR:LAST_NAME Grover PR:FIRST_NAME Madhu PR:ADDRESS 200 First Street SW, Rochester, MN, 55905, USA PR:EMAIL Dasari.Surendra@mayo.edu PR:PHONE 507-284-0513 PR:DOI http://dx.doi.org/10.21228/M8840R #STUDY ST:STUDY_TITLE Commensal intestinal microbiota regulates host luminal proteolytic activity and ST:STUDY_TITLE intestinal barrier integrity through β-glucuronidase activity (Part 2) ST:STUDY_SUMMARY Proteases constitute the largest enzyme gene family in vertebrates with ST:STUDY_SUMMARY intracellular and secreted proteases having critical roles in cellular and organ ST:STUDY_SUMMARY physiology. Intestinal tract contains diverse set of proteases mediating ST:STUDY_SUMMARY digestion, microbial responses, epithelial and immune signaling. Transit of ST:STUDY_SUMMARY chyme through the intestinal tract results in significant suppression of ST:STUDY_SUMMARY proteases. Although endogenous protease inhibitors have been identified, the ST:STUDY_SUMMARY broader mechanisms underlying protease regulation in the intestinal tract ST:STUDY_SUMMARY remains unclear. The objective of this study was to determine microbial ST:STUDY_SUMMARY regulation of proteolytic activity in intestinal tract using phenotype of ST:STUDY_SUMMARY post-infection irritable bowel syndrome, a condition characterized by high fecal ST:STUDY_SUMMARY proteolytic activity. Proteases of host pancreatic origin (chymotrypsin like ST:STUDY_SUMMARY pancreatic elastase 2A, 3B and trypsin 2) drove proteolytic activity. Of the 14 ST:STUDY_SUMMARY differentially abundant taxa, high proteolytic activity state was characterized ST:STUDY_SUMMARY by complete absence of the commensal Alistipes putredinis. Germ free mice had ST:STUDY_SUMMARY very high proteolytic activity (10-fold of specific-pathogen free mice) which ST:STUDY_SUMMARY dropped significantly upon humanization with microbiota from healthy volunteers. ST:STUDY_SUMMARY In contrast, high proteolytic activity microbiota failed to inhibit it, a defect ST:STUDY_SUMMARY that corrected with fecal microbiota transplant as well as addition of A. ST:STUDY_SUMMARY putredinis. These mice also had increased intestinal permeability similar to ST:STUDY_SUMMARY that seen in patients. Microbiota β-glucuronidases mediate bilirubin ST:STUDY_SUMMARY deconjugation and unconjugated bilirubin is an inhibitor of serine proteases. We ST:STUDY_SUMMARY found that high proteolytic activity patients had lower urobilinogen levels, a ST:STUDY_SUMMARY product of bilirubin deconjugation. Mice colonized with β-glucuronidase ST:STUDY_SUMMARY overexpressing E. coli demonstrated significant inhibition of proteolytic ST:STUDY_SUMMARY activity and treatment with β-glucuronidase inhibitors increased it. The ST:STUDY_SUMMARY findings establish that specific commensal microbiota mediates effective ST:STUDY_SUMMARY inhibition of host pancreatic proteases and maintains intestinal barrier ST:STUDY_SUMMARY function through the production of β-glucuronidases. This suggests an important ST:STUDY_SUMMARY homeostatic role for commensal intestinal microbiota. ST:INSTITUTE Mayo Clinic ST:DEPARTMENT Biomedical Statistics and Informatics ST:LAST_NAME Dasari ST:FIRST_NAME Surendra ST:ADDRESS 200 First Street SW, Rochester, MN, 55905, USA ST:EMAIL Dasari.Surendra@mayo.edu ST:PHONE 507-284-0513 ST:SUBMIT_DATE 2022-02-17 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENDER Female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 38 MAYO-03806 SAMPLE_DESCRIPTION:Mouse; cecal post D Glucaro 1,4 lactone Female CLIENT_IDENTIFIER=236; NEG=200161; POLAR=200157; POS EARLY=200169; POS LATE=200165; BOX_NUMBER=2; CLIENT_MATRIX=feces; CLIENT_SAMPLE_ID=Mouse: cecal post D Glucaro 1,4 lactone Female; GROUP_NAME=Mouse: cecal post D Glucaro 1,4 lactone Female; SAMPLE_AMOUNT=0.1; SAMPLE_AMOUNT_UNITS=g SUBJECT_SAMPLE_FACTORS 41 MAYO-03809 SAMPLE_DESCRIPTION:Mouse; cecal post D Glucaro 1,4 lactone Female Control CLIENT_IDENTIFIER=239; NEG=200161; POLAR=200157; POS EARLY=200169; POS LATE=200165; BOX_NUMBER=2; CLIENT_MATRIX=feces; CLIENT_SAMPLE_ID=Mouse: cecal post D Glucaro 1,4 lactone Female Control; GROUP_NAME=Mouse: cecal post D Glucaro 1,4 lactone Female Control; SAMPLE_AMOUNT=0.1; SAMPLE_AMOUNT_UNITS=g SUBJECT_SAMPLE_FACTORS 21 MAYO-03789 SAMPLE_DESCRIPTION:Mouse; Control mono E. coli Cecum CLIENT_IDENTIFIER=219; NEG=200161; POLAR=200157; POS EARLY=200169; POS LATE=200165; BOX_NUMBER=2; CLIENT_MATRIX=feces; CLIENT_SAMPLE_ID=Mouse: Control mono E. coli Cecum; GROUP_NAME=Mouse: Control mono E. coli Cecum; SAMPLE_AMOUNT=0.1; SAMPLE_AMOUNT_UNITS=g SUBJECT_SAMPLE_FACTORS 24 MAYO-03792 SAMPLE_DESCRIPTION:Mouse; GUS+ mono E. coli Cecum CLIENT_IDENTIFIER=222; NEG=200161; POLAR=200157; POS EARLY=200169; POS LATE=200165; BOX_NUMBER=2; CLIENT_MATRIX=feces; CLIENT_SAMPLE_ID=Mouse: GUS+ mono E. coli Cecum; GROUP_NAME=Mouse: GUS+ mono E. coli Cecum; SAMPLE_AMOUNT=0.1; SAMPLE_AMOUNT_UNITS=g #COLLECTION CO:COLLECTION_SUMMARY Mice fecal material was collected for analysis. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY Mouse: Control mono E. coli Cecum Mouse: GUS+ mono E. coli Cecum Mouse: cecal TR:TREATMENT_SUMMARY post D Glucaro 1,4 lactone Female Mouse: cecal post D Glucaro 1,4 lactone Female TR:TREATMENT_SUMMARY Control #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Fecal material was processed by metabolon as per their protocols #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Ultrahigh Performance Liquid Chromatography-Tandem Mass Spectroscopy CH:CHROMATOGRAPHY_SUMMARY (UPLC-MS/MS): All methods utilized a Waters ACQUITY ultra-performance liquid CH:CHROMATOGRAPHY_SUMMARY chromatography (UPLC) and a Thermo Scientific Q-Exactive high CH:CHROMATOGRAPHY_SUMMARY resolution/accurate mass spectrometer interfaced with a heated electrospray CH:CHROMATOGRAPHY_SUMMARY ionization (HESI-II) source and Orbitrap mass analyzer operated at 35,000 mass CH:CHROMATOGRAPHY_SUMMARY resolution. The sample extract was dried then reconstituted in solvents CH:CHROMATOGRAPHY_SUMMARY compatible to each of the four methods. Each reconstitution solvent contained a CH:CHROMATOGRAPHY_SUMMARY series of standards at fixed concentrations to ensure injection and CH:CHROMATOGRAPHY_SUMMARY chromatographic consistency. One aliquot was analyzed using acidic positive ion CH:CHROMATOGRAPHY_SUMMARY conditions, chromatographically optimized for more hydrophilic compounds. In CH:CHROMATOGRAPHY_SUMMARY this method, the extract was gradient eluted from a C18 column (Waters UPLC BEH CH:CHROMATOGRAPHY_SUMMARY C18-2.1x100 mm, 1.7 µm) using water and methanol, containing 0.05% CH:CHROMATOGRAPHY_SUMMARY perfluoropentanoic acid (PFPA) and 0.1% formic acid (FA). Another aliquot was CH:CHROMATOGRAPHY_SUMMARY also analyzed using acidic positive ion conditions, however it was CH:CHROMATOGRAPHY_SUMMARY chromatographically optimized for more hydrophobic compounds. In this method, CH:CHROMATOGRAPHY_SUMMARY the extract was gradient eluted from the same afore mentioned C18 column using CH:CHROMATOGRAPHY_SUMMARY methanol, acetonitrile, water, 0.05% PFPA and 0.01% FA and was operated at an CH:CHROMATOGRAPHY_SUMMARY overall higher organic content. Another aliquot was analyzed using basic CH:CHROMATOGRAPHY_SUMMARY negative ion optimized conditions using a separate dedicated C18 column. The CH:CHROMATOGRAPHY_SUMMARY basic extracts were gradient eluted from the column using methanol and water, CH:CHROMATOGRAPHY_SUMMARY however with 6.5mM Ammonium Bicarbonate at pH 8. The fourth aliquot was analyzed CH:CHROMATOGRAPHY_SUMMARY via negative ionization following elution from a HILIC column (Waters UPLC BEH CH:CHROMATOGRAPHY_SUMMARY Amide 2.1x150 mm, 1.7 µm) using a gradient consisting of water and acetonitrile CH:CHROMATOGRAPHY_SUMMARY with 10mM Ammonium Formate, pH 10.8. The MS analysis alternated between MS and CH:CHROMATOGRAPHY_SUMMARY data-dependent MSn scans using dynamic exclusion. The scan range varied slighted CH:CHROMATOGRAPHY_SUMMARY between methods but covered 70-1000 m/z. Raw data files are archived and CH:CHROMATOGRAPHY_SUMMARY extracted as described below. CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters CSH C18 (100 x 2.1mm,1.7um) CH:CHROMATOGRAPHY_TYPE Reversed phase #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS Ultrahigh Performance Liquid Chromatography-Tandem Mass Spectroscopy MS:MS_COMMENTS (UPLC-MS/MS): All methods utilized a Waters ACQUITY ultra-performance liquid MS:MS_COMMENTS chromatography (UPLC) and a Thermo Scientific Q-Exactive high MS:MS_COMMENTS resolution/accurate mass spectrometer interfaced with a heated electrospray MS:MS_COMMENTS ionization (HESI-II) source and Orbitrap mass analyzer operated at 35,000 mass MS:MS_COMMENTS resolution. The sample extract was dried then reconstituted in solvents MS:MS_COMMENTS compatible to each of the four methods. Each reconstitution solvent contained a MS:MS_COMMENTS series of standards at fixed concentrations to ensure injection and MS:MS_COMMENTS chromatographic consistency. One aliquot was analyzed using acidic positive ion MS:MS_COMMENTS conditions, chromatographically optimized for more hydrophilic compounds. In MS:MS_COMMENTS this method, the extract was gradient eluted from a C18 column (Waters UPLC BEH MS:MS_COMMENTS C18-2.1x100 mm, 1.7 µm) using water and methanol, containing 0.05% MS:MS_COMMENTS perfluoropentanoic acid (PFPA) and 0.1% formic acid (FA). Another aliquot was MS:MS_COMMENTS also analyzed using acidic positive ion conditions, however it was MS:MS_COMMENTS chromatographically optimized for more hydrophobic compounds. In this method, MS:MS_COMMENTS the extract was gradient eluted from the same afore mentioned C18 column using MS:MS_COMMENTS methanol, acetonitrile, water, 0.05% PFPA and 0.01% FA and was operated at an MS:MS_COMMENTS overall higher organic content. Another aliquot was analyzed using basic MS:MS_COMMENTS negative ion optimized conditions using a separate dedicated C18 column. The MS:MS_COMMENTS basic extracts were gradient eluted from the column using methanol and water, MS:MS_COMMENTS however with 6.5mM Ammonium Bicarbonate at pH 8. The fourth aliquot was analyzed MS:MS_COMMENTS via negative ionization following elution from a HILIC column (Waters UPLC BEH MS:MS_COMMENTS Amide 2.1x150 mm, 1.7 µm) using a gradient consisting of water and acetonitrile MS:MS_COMMENTS with 10mM Ammonium Formate, pH 10.8. The MS analysis alternated between MS and MS:MS_COMMENTS data-dependent MSn scans using dynamic exclusion. The scan range varied slighted MS:MS_COMMENTS between methods but covered 70-1000 m/z. Raw data files are archived and MS:MS_COMMENTS extracted as described below. MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS raw intensity MS_METABOLITE_DATA_START Samples MAYO-03806 MAYO-03809 MAYO-03789 MAYO-03792 Factors SAMPLE_DESCRIPTION:Mouse; cecal post D Glucaro 1,4 lactone Female SAMPLE_DESCRIPTION:Mouse; cecal post D Glucaro 1,4 lactone Female Control SAMPLE_DESCRIPTION:Mouse; Control mono E. coli Cecum SAMPLE_DESCRIPTION:Mouse; GUS+ mono E. coli Cecum 10-heptadecenoate (17:1n7) 8055615.0000 14520756.0000 14837907.0000 7182599.0000 10-hydroxystearate 33590944.0000 16488422.0000 1088019.0000 10-nonadecenoate (19:1n9) 2133506.0000 3964035.8000 3381606.0000 2193027.0000 1-(1-enyl-oleoyl)-GPE (P-18:1)* 178435.0000 1097960.0000 1612273.0000 1235214.0000 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20:4)* 275833.0000 564791.0000 696092.0000 299479.0000 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)* 1723982.0000 2471417.0000 1351328.0000 866778.0000 1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)* 403508.0000 540576.0000 640337.0000 329330.0000 1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)* 207782.0000 392078.0000 422542.0000 1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)* 2853442.0000 5406839.0000 2225340.0000 1476230.0000 1-(1-enyl-palmitoyl)-GPC (P-16:0)* 288346.0000 984307.0000 695824.0000 1-(1-enyl-palmitoyl)-GPE (P-16:0)* 562184.0000 1318828.0000 964212.0000 604209.0000 1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4)* 1009908.0000 1607656.0000 538144.0000 227307.0000 1-(1-enyl-stearoyl)-GPE (P-18:0)* 717133.0000 2761421.0000 2969195.0000 2111691.0000 1_1-kestotetraose 174850.0000 14735842.0000 13295287.0000 12_13-DiHOME 5006745.0000 4069112.0000 2420635.0000 3632724.0000 1_2_3-benzenetriol sulfate (2) 267634.0000 200994.0000 55080.0000 62211.0000 12-dehydrocholate 5046783.7000 3187051.0000 1_2-dilinolenoyl-digalactosylglycerol (18:3/18:3) 200355.0000 191041.0000 405855.0000 346176.0000 1_2-dilinolenoyl-galactosylglycerol (18:3/18:3)* 367987.0000 484877.0000 1480920.0000 720578.0000 1_2-dilinoleoyl-digalactosylglycerol (18:2/18:2)* 1436748.0000 1271743.0000 3829039.0000 3023931.0000 1_2-dilinoleoyl-galactosylglycerol (18:2/18:2)* 1953854.0000 2332836.0000 3159328.0000 2898142.0000 1_2-dilinoleoyl-GPC (18:2/18:2) 6749485.0000 3754135.0000 5624659.0000 9795006.0000 1_2-dilinoleoyl-GPE (18:2/18:2)* 1058600.0000 1152016.0000 478693.0000 818879.0000 1_2-dipalmitoyl-GPC (16:0/16:0) 3079460.0000 5199431.0000 4251952.0000 2330957.0000 12-ketolithocholate 5801663.0000 16132022.0000 (12 or 13)-methylmyristate (a15:0 or i15:0) 51668703.0000 148184777.0000 2510123.9000 3024479.0000 13-HODE + 9-HODE 65441199.0000 65179774.0000 30788404.0000 36350051.0000 1_5-anhydroglucitol (1_5-AG) 1402236.0000 1091128.0000 (16 or 17)-methylstearate (a19:0 or i19:0) 346276.0000 541965.0000 2237464.0000 955173.0000 18-methylnonadecanoate (i20:0) 288237.0000 1393749.0000 6041581.0000 2479999.0000 1-arachidonylglycerol (20:4) 174292.0000 236944.0000 291765.0000 120252.0000 1-dihomo-linolenylglycerol (20:3) 154270.0000 171584.0000 119074.0000 65464.0000 1-docosahexaenoylglycerol (22:6) 299576.0000 425287.0000 712269.0000 401156.0000 1-heptadecenoylglycerol (17:1)* 226537.0000 162421.0000 126177.0000 1-kestose 10664492.0000 10116717.0000 1-lignoceroyl-GPC (24:0) 275531.0000 579804.0000 1389518.0000 1198015.0000 1-linolenoylglycerol (18:3) 4985517.0000 1109993.0000 2069617.0000 1860344.0000 1-linolenoyl-GPC (18:3)* 124363.0000 199715.0000 1-linoleoyl-2-linolenoyl-digalactosylglycerol (18:2/18:3)* 247195.0000 197710.0000 384972.0000 291542.0000 1-linoleoyl-2-linolenoyl-galactosylglycerol (18:2/18:3)* 301441.0000 392285.0000 492966.0000 539679.0000 1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)* 474572.0000 172261.0000 355386.0000 614341.0000 1-linoleoyl-digalactosylglycerol (18:2)* 219811.0000 160173.0000 1-linoleoylglycerol (18:2) 114335413.0000 24316992.0000 45972365.0000 39478625.0000 1-linoleoyl-GPC (18:2) 2971623.0000 1648853.0000 5000758.0000 7473766.0000 1-linoleoyl-GPE (18:2)* 1432668.0000 766672.0000 2319316.0000 2753121.0000 1-linoleoyl-GPI (18:2)* 321696.0000 1-methyl-4-imidazoleacetate 1278651.0000 2666517.0000 712527.0000 778377.0000 1-methyl-5-imidazoleacetate 5150048.0000 16401420.0000 1020075.0000 1173433.0000 1-methyl-5-imidazolelactate 10718392.0000 36015669.0000 766195.0000 709945.0000 1-methyladenine 16023687.0000 12706392.0000 1-methyl-beta-carboline-3-carboxylic acid 113554.0000 104674.0000 101198.0000 89319.0000 1-methylguanidine 627381.0000 1092276.0000 708345.0000 1033530.0000 1-methylguanine 150365.0000 168592.0000 207457.0000 212214.0000 1-methylhistamine 98631.0000 1117479.0000 1-methylhistidine 263040.0000 305451.0000 655929.0000 400150.0000 1-methylhypoxanthine 13090192.0000 5734124.0000 3521497.0000 8138973.0000 1-methylnicotinamide 23477696.0000 67009384.0000 5190860.0000 4926173.0000 1-methylurate 1190605.0000 3137153.0000 826168.0000 490520.0000 1-myristoyl-2-palmitoyl-GPC (14:0/16:0) 303066.0000 436919.0000 263040.0000 218816.0000 1-myristoylglycerol (14:0) 1942969.0000 2112450.0000 2538202.0000 1334537.0000 1-oleoyl-2-linoleoyl-GPC (18:1/18:2)* 11652846.0000 7450736.0000 10635042.0000 11713700.0000 1-oleoyl-2-linoleoyl-GPE (18:1/18:2)* 2760005.0000 3146707.0000 1505691.0000 1321880.0000 1-oleoylglycerol (18:1) 79804408.0000 18505949.0000 26615955.0000 27059938.0000 1-oleoyl-GPC (18:1) 2842469.0000 1980437.0000 5921999.0000 7216273.0000 1-oleoyl-GPE (18:1) 1597499.0000 1375643.0000 4260193.0000 2978233.0000 1-oleoyl-GPI (18:1) 183513.0000 62378.0000 106011.0000 134022.0000 1-palmitoleoylglycerol (16:1)* 1661132.0000 519537.0000 409845.0000 427124.0000 1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6) 3671177.0000 3198730.0000 3017130.0000 1312650.0000 1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)* 1341366.0000 1898442.0000 201018.0000 1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6) 2040164.0000 1375610.0000 2487695.0000 1727860.0000 1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)* 741536.0000 605681.0000 197951.0000 147158.0000 1-palmitoyl-2-linolenoyl-digalactosylglycerol (16:0/18:3) 185294.0000 381689.0000 349545.0000 1-palmitoyl-2-linoleoyl-digalactosylglycerol (16:0/18:2)* 1510848.0000 1690849.0000 3704511.0000 3280526.0000 1-palmitoyl-2-linoleoyl-galactosylglycerol (16:0/18:2)* 1767705.0000 3283053.0000 482327.0000 438667.0000 1-palmitoyl-2-linoleoyl-GPC (16:0/18:2) 26721531.0000 21185005.0000 31318257.0000 20943300.0000 1-palmitoyl-2-linoleoyl-GPE (16:0/18:2) 13487139.0000 18396158.0000 4442660.0000 3375066.0000 1-palmitoyl-2-linoleoyl-GPI (16:0/18:2) 269782.0000 152643.0000 156436.0000 237152.0000 1-palmitoyl-2-oleoyl-GPC (16:0/18:1) 13028407.0000 18104171.0000 11752137.0000 9668430.0000 1-palmitoyl-2-oleoyl-GPE (16:0/18:1) 3298305.0000 4979251.0000 6378057.0000 2729825.0000 1-palmitoyl-2-oleoyl-GPI (16:0/18:1)* 105518.0000 72498.0000 73790.0000 103374.0000 1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)* 1053300.0000 1500824.0000 994855.0000 842989.0000 1-palmitoyl-2-stearoyl-GPC (16:0/18:0) 323567.0000 476099.0000 478093.0000 1-palmitoyl-digalactosylglycerol (16:0)* 237583.0000 1-palmitoyl-GPA (16:0) 247776.0000 996715.0000 125208.0000 94947.0000 1-palmitoyl-GPC (16:0) 5500957.0000 5120482.0000 23520166.0000 18442130.0000 1-palmitoyl-GPE (16:0) 4051081.0000 6194913.0000 6570011.0000 5880570.0000 1-palmitoyl-GPG (16:0)* 1996250.0000 1178671.0000 1475894.0000 740313.0000 1-palmitoyl-GPI (16:0) 1348739.0000 551408.0000 1583957.0000 1535890.0000 1-pentadecanoylglycerol (15:0) 1223366.0000 1668225.0000 218522.0000 268374.0000 1-ribosyl-imidazoleacetate* 120544.0000 2240832.0000 3585274.0000 1-stearoyl-2-arachidonoyl-GPC (18:0/20:4) 2301738.0000 1912169.0000 1766122.0000 631903.0000 1-stearoyl-2-arachidonoyl-GPE (18:0/20:4) 2880084.0000 1608164.0000 2227848.0000 904984.0000 1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6) 437068.0000 248255.0000 430108.0000 195838.0000 1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)* 574816.0000 390971.0000 667542.0000 453789.0000 1-stearoyl-2-linoleoyl-GPE (18:0/18:2)* 6295402.0000 5070439.0000 6258428.0000 5001958.0000 1-stearoyl-2-oleoyl-GPC (18:0/18:1) 2512568.0000 4497785.0000 2453784.0000 1887375.0000 1-stearoyl-2-oleoyl-GPE (18:0/18:1) 2736989.0000 2739308.0000 1420308.0000 1071141.0000 1-stearoyl-2-oleoyl-GPS (18:0/18:1) 448822.0000 1589211.0000 460978.0000 217063.0000 1-stearoyl-GPC (18:0) 3955158.0000 4974919.0000 17525075.0000 10263346.0000 1-stearoyl-GPE (18:0) 4962948.0000 5074331.0000 22321896.0000 18031734.0000 1-stearoyl-GPI (18:0) 340321.0000 291986.0000 2109488.0000 1257390.0000 1-stearoyl-GPS (18:0)* 392415.0000 1518605.0000 2573990.0000 1859554.0000 2_3-dihydroxy-3-methylvalerate 3268458.0000 798199.0000 1335408.0000 2121411.0000 2_3-dihydroxyisovalerate 15179616.0000 5989998.0000 191332.0000 418984.0000 2_4_6-trihydroxybenzoate 2294510.0000 1335028.0000 249894.0000 221188.0000 2_4-dihydroxybutyrate 2332378.0000 1862882.0000 1325826.0000 1519573.0000 2-(4-hydroxyphenyl)propionate 25384378.0000 25-hydroxycholesterol sulfate 9548295.0000 17636541.0000 2_6-dihydroxybenzoic acid 15822322.0000 10282074.0000 69621.0000 118832.0000 2_8-quinolinediol sulfate 456661.0000 123617.0000 1172195.0000 2-acetamidophenol sulfate 133511.0000 423765.0000 362527.0000 2-aminophenol 10334215.0000 7306408.0000 807612.0000 892422.0000 2^-deoxyadenosine 399794.0000 1620602.0000 746812.0000 431685.0000 2^-deoxycytidine 3435430.0000 4465810.0000 589345.0000 977916.0000 2^-deoxycytidine 5^-monophosphate 398641.0000 1660492.0000 2^-deoxyguanosine 196957.0000 1071145.0000 711294.0000 410876.0000 2^-deoxyinosine 485050.0000 916946.0000 216142.0000 219721.0000 2^-deoxyuridine 476962.0000 1007844.0000 249028.0000 152555.0000 2-hydroxy-3-methylvalerate 2942499.0000 2788447.0000 613293.0000 267014.0000 2-hydroxy-4-(methylthio)butanoic acid 3079011.0000 2741954.0000 499744.0000 143578.0000 2-hydroxyadipate 1173193.0000 972664.0000 173737.0000 2-hydroxyarachidate* 972629.0000 2183530.0000 4569872.0000 2020248.0000 2-hydroxybehenate 1727807.0000 5425546.0000 6800368.0000 2551069.0000 2-hydroxybutyrate/2-hydroxyisobutyrate 1860563.0000 1535207.0000 917988.0000 549055.0000 2-hydroxydecanoate 154515.0000 185484.0000 165229.0000 149913.0000 2-hydroxyglutarate 7392555.0000 6742133.0000 571436.0000 725621.0000 2-hydroxyhippurate (salicylurate) 35176.0000 39443.0000 2-hydroxylignocerate* 381853.0000 399774.0000 2-hydroxynervonate* 1773217.0000 4771444.0000 5150931.0000 2025891.0000 2-hydroxyoctanoate 92359.0000 2-hydroxypalmitate 2067875.0000 2645502.0000 4885359.5000 2941883.0000 2-hydroxyphenylacetate 438544.0000 339580.0000 347477.0000 2-hydroxysebacate 4248290.0000 6508276.0000 1906817.0000 1722910.0000 2-isopropylmalate 26807355.0000 33909978.0000 2-keto-3-deoxy-gluconate 5515437.0000 5012990.0000 2686348.0000 1844644.0000 2-linoleoylglycerol (18:2) 15072635.0000 5660887.0000 5887356.0000 4424172.0000 2-methylbutyrylcarnitine (C5) 269887.0000 2220574.0000 1602280.0000 2-methylcitrate/homocitrate 650563.0000 1017781.0000 541505.0000 531525.0000 2-oleoylglycerol (18:1) 12810976.0000 5826638.0000 4698953.0000 4412139.0000 2-O-methylascorbic acid 330174.0000 4921784.0000 3547252.0000 2^-O-methylcytidine 500671.0000 556851.0000 743924.0000 328660.0000 2^-O-methyluridine 60323.0000 191413.0000 60625.0000 2-oxindole-3-acetate 45382219.0000 41473263.0000 6060378.0000 4672855.0000 2-oxoadipate 361352.0000 1021759.0000 2081544.0000 1148624.0000 2-oxoarginine* 6187487.0000 5150625.0000 77043078.0000 80223098.0000 2-palmitoyl-GPC (16:0)* 366473.0000 146105.0000 2-piperidinone 1976487.0000 2699914.0000 1952514.0000 2327277.0000 2-pyrrolidineacetic acid 7171466.0000 3325327.0000 3009574.0000 2R_3R-dihydroxybutyrate 1281643.0000 734518.0000 486403.0000 648023.0000 2-stearoyl-GPE (18:0)* 242721.0000 336284.0000 1806218.0000 844415.0000 3-(3-amino-3-carboxypropyl)uridine* 99779.0000 105819.0000 3-(3-hydroxyphenyl)propionate 183096362.0000 214640068.0000 3-(3-hydroxyphenyl)propionate sulfate 1722322.0000 1881356.0000 1698392.0000 3_4-dihydroxybutyrate 2705428.0000 1645656.0000 873547.0000 645843.0000 3-(4-hydroxyphenyl)lactate 481401.7000 427266.0000 680955.0000 318551.0000 3-(4-hydroxyphenyl)propionate 42679686.0000 66531193.0000 71226.0000 47147.0000 3_5-dihydroxyphenylpropionate 10341243.0000 9448596.0000 87534.0000 87180.0000 3-amino-2-piperidone 1051718.0000 924663.0000 1254836.0000 1359655.0000 3-dehydrocholate 10511415.0000 5886070.0000 3-dehydrodeoxycholate 2591386.0000 18285817.0000 3-dehydroshikimate 940608.0000 609267.0000 202490.0000 202505.0000 3-deoxyoctulosonate 821952.0000 628569.0000 1654801.0000 690881.0000 3-formylindole 5716555.0000 6742851.0000 2228810.0000 1545969.0000 3-hydroxy-2-methylpyridine sulfate 67665.0000 124619.0000 3-hydroxy-3-methylglutarate 41153489.0000 32314103.0000 3219785.0000 3014860.0000 3-hydroxyadipate 269312.0000 67028.0000 3-hydroxybutyrate (BHBA) 1637250.0000 681892.0000 1078292.0000 385742.0000 3-hydroxydecanoate 543176.0000 832840.0000 364527.0000 251319.0000 3-hydroxydodecanedioate* 335799.0000 608917.0000 233358.0000 220713.0000 3-hydroxyhexanoate 583095.0000 301107.0000 71909.0000 3-hydroxyisobutyrate 188758.0000 382928.0000 176672.0000 3-hydroxyoctanoate 298454.0000 198785.0000 3-hydroxypalmitate 1850118.0000 3176764.5000 435711.0000 732903.0000 3-hydroxypyridine sulfate 95368.0000 175901.0000 3-hydroxysebacate 134706.0000 226752.0000 212771.0000 205492.0000 3-hydroxysuberate 511065.0000 901106.0000 284486.0000 223639.0000 3-indoleglyoxylic acid 322471.0000 477688.0000 110298.0000 96738.0000 3-indoxyl sulfate 48450.0000 369583.0000 208756.0000 241779.0000 3-ketosphinganine 1629969.0000 2824838.0000 159355.9000 3-methoxycatechol sulfate (2) 39352.0000 42085.0000 3-methyl-2-oxobutyrate 2052975.0000 2678161.0000 345069.0000 255508.0000 3-methyl-2-oxovalerate 7253767.0000 9644556.0000 1614592.0000 1908896.0000 3-methylcrotonylglycine 219176.0000 3-methylcytidine 1107833.0000 3-phenylpropionate (hydrocinnamate) 144884.0000 3-sulfo-L-alanine 635381.0000 584086.0000 454392.0000 475902.0000 3-ureidopropionate 573471.0000 217791.0000 45881.0000 4-acetylphenol sulfate 126008.0000 181905.0000 4-cholesten-3-one 5046188.0000 7782011.0000 3132139.0000 2029952.0000 4-guanidinobutanoate 13444918.0000 6292027.0000 54644190.0000 49065594.0000 4-hydroxybenzoate 6937320.0000 3761585.0000 282444.0000 228511.0000 4-hydroxycinnamate 2107507.0000 15402556.0000 814400.0000 806946.0000 4-hydroxycinnamate sulfate 9762363.0000 8465838.0000 4-hydroxyhippurate 54611.0000 456424.0000 475904.0000 4-hydroxyphenylacetate 740935.0000 418105.0000 4-hydroxyphenylpyruvate 1162217.0000 2496133.0000 516254.0000 551955.0000 4-imidazoleacetate 5666526.0000 7057476.0000 995578.0000 557871.0000 4-methyl-2-oxopentanoate 10674934.0000 14731136.0000 2644508.0000 3565509.0000 4-methylcatechol sulfate 42863.0000 4-methylthio-2-oxobutanoate 125509.0000 136501.0000 4-vinylguaiacol glucuronide 91915.0000 4-vinylguaiacol sulfate 63827.0000 5-(2-Hydroxyethyl)-4-methylthiazole 177982.0000 108310.0000 5_6-dihydrothymine 1324128.0000 1022203.0000 619957.0000 5_6-dihydrouridine 229637.0000 1222818.0000 17392.0000 5alpha-pregnan-3beta_20alpha-diol disulfate 1536095.0000 5399312.0000 5-aminovalerate 208963993.0000 293120433.0000 7309525.0000 6382650.0000 5-dodecenoylcarnitine (C12:1) 558241.0000 1817444.0000 1184777.0000 5-(galactosylhydroxy)-L-lysine 1160669.0000 1675424.0000 1501179.0000 2322418.0000 5-hydroxyindoleacetate 180480.0000 422414.0000 134098.0000 5-hydroxylysine 11761901.0000 1761106.0000 6084567.0000 10856191.0000 5-hydroxypicolinic acid 21269426.0000 22159938.0000 30276421.0000 32903464.0000 5-methyl-2^-deoxycytidine 1477067.0000 2057787.0000 2699504.0000 1464678.0000 5-methylcytidine 407715.0000 132157.0000 5-methylcytosine 780706.0000 874644.0000 822030.0000 658466.0000 5-methylthioadenosine (MTA) 1305845.0000 1074693.0000 5-methyluridine (ribothymidine) 313347.0000 616279.0000 51349.0000 5-oxoproline 12814964.0000 21216758.0000 8564853.0000 12441181.0000 6-hydroxydaidzein 7223520.0000 17619280.0000 1031806.0000 1021759.0000 6-oxopiperidine-2-carboxylate 2377738.0000 8136235.0000 384558.0000 345690.0000 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) 780366.0000 514980.0000 311520.0000 249935.0000 7-ketodeoxycholate 35346264.5000 44362105.0000 7-ketolithocholate 1335022.0000 7-methylguanine 1667369.0000 2117597.0000 630922.0000 584892.0000 8-hydroxyoctanoate 268921.0000 326430.0000 9_10-DiHOME 3698357.0000 3034180.0000 1614208.0000 1390889.0000 acetylagmatine 1395142.0000 600122.0000 1474402.0000 2308165.0000 acetylcarnitine (C2) 9059344.0000 15808247.0000 2686252.0000 7323784.0000 aconitate [cis or trans] 1354000.0000 3174375.0000 2077422.0000 1914345.0000 adenine 25632346.0000 19268921.0000 5993854.0000 4880556.0000 adenosine 3581311.0000 5909630.0000 2376905.0000 1545383.0000 adenosine 5^-monophosphate (AMP) 1381702.0000 4149927.0000 adipate (C6-DC) 256888.0000 176603.0000 175601.0000 adipoylcarnitine (C6-DC) 2575924.0000 4449072.0000 1156501.0000 1145595.0000 afromosin 2216054.0000 458647.0000 2167323.0000 1848326.0000 agmatine 3266185.0000 4542400.0000 20875481.0000 8461788.0000 alanine 415985087.0000 371320410.0000 123717168.0000 148988569.0000 alanylleucine 26156511.0000 10178672.0000 3384202.0000 3447913.0000 allantoic acid 72010.0000 74592.0000 allantoin 784273.0000 330481.0000 717274.0000 933436.0000 alpha-CEHC glucuronide* 174554.0000 135819.0000 alpha-CEHC sulfate 100582.0000 73350.0000 40657.0000 alpha-CMBHC glucuronide 1475490.0000 1009019.0000 alpha-hydroxyisocaproate 6711493.0000 4158831.0000 940379.0000 450938.0000 alpha-hydroxyisovalerate 27996914.0000 14139396.0000 2152378.0000 945388.0000 alpha-ketoglutarate 2862010.0000 2662369.0000 1247190.0000 1049823.0000 alpha-tocopherol 81220471.0000 106751230.0000 52516808.0000 41167000.0000 alpha-tocopherol acetate 21879358.0000 9096035.0000 12494138.0000 9822668.0000 alpha-tocotrienol 772496.0000 1044390.0000 1650765.0000 1607864.0000 anthranilate 726609.0000 888031.0000 828144.0000 591343.0000 apigenin 8730665.0000 5789244.0000 3582465.0000 2423080.0000 apigenin glucuronide (2) 879862.0000 1477411.0000 apigenin sulfate (1) 193931.0000 64383.0000 4648860.0000 3029350.0000 arabinose 16872848.0000 5676892.0000 430026.0000 arabitol/xylitol 905421.0000 268127.0000 8568815.0000 9214804.0000 arabonate/xylonate 11826201.0000 5473144.0000 44657254.0000 33594952.0000 arachidate (20:0) 10539426.0000 20958856.0000 104179598.0000 42628803.0000 arachidonate (20:4n6) 27052218.0000 87418585.0000 61760990.0000 31821188.0000 arachidonoylcarnitine (C20:4) 576909.0000 229610.0000 arachidoylcarnitine (C20)* 90106.0000 argininate* 3518393.0000 1372920.0000 7341304.0000 7415630.0000 arginine 1476764539.0000 1078285156.0000 595379711.0000 954298809.0000 argininosuccinate 2314862.0000 4272720.0000 3738007.0000 2318163.0000 ascorbic acid 2-sulfate 1328390.0000 979681.0000 ascorbic acid 3-sulfate* 62422.0000 159214.0000 30705354.0000 20303240.0000 asparagine 189164933.0000 64634169.0000 15695549.0000 31981644.0000 aspartate 225591623.0000 343702090.0000 150452334.0000 100295699.0000 azelate (C9-DC) 4174720.0000 6232302.0000 1498363.0000 1563286.0000 behenoyl sphingomyelin (d18:1/22:0)* 371607.0000 266799.0000 2446289.0000 2026784.0000 benzoate 7980476.0000 4284918.0000 3807477.0000 2938179.0000 beta-alanine 9664228.0000 10560058.0000 1472462.0000 2295832.0000 beta-citrylglutamate 52613.0000 122967.0000 1127560.0000 705827.0000 beta-cryptoxanthin 1698185.0000 1634905.0000 5003822.0000 3513751.0000 beta-guanidinopropanoate 1583846.0000 2240948.0000 beta-hydroxyisovalerate 2124475.0000 3112949.0000 307086.0000 440591.0000 beta-hydroxyisovaleroylcarnitine 311343.0000 326843.0000 180313.0000 betaine 58824710.0000 39991056.0000 81712302.0000 56980285.0000 beta-muricholate 953856686.0000 686605289.0000 1302505.0000 1689782.0000 beta-sitosterol 10224291.0000 10811798.0000 12710625.0000 10317283.0000 bilirubin degradation product_ C16H18N2O5 (4)** 115382.0000 97510.0000 124637.0000 87695.0000 bilirubin degradation product_ C17H18N2O4 (1)** 222901.0000 55095.0000 774077.0000 407093.0000 bilirubin degradation product_ C17H18N2O4 (2)** 898043.0000 228213.0000 3569017.0000 1909400.0000 bilirubin degradation product_ C17H18N2O4 (3)** 850655.0000 206567.0000 2271391.0000 1316793.0000 bilirubin degradation product_ C17H20N2O5 (1)** 576224.0000 323403.0000 bilirubin degradation product_ C17H20N2O5 (2)** 103803.0000 681200.0000 451536.0000 bilirubin (E_E)* 538575.0000 210972.0000 304671.0000 254243.0000 bilirubin (Z_Z) 7526631.0000 2971675.0000 3964826.0000 2307705.0000 biliverdin 772731.0000 343369.0000 703535.0000 283977.0000 biochanin A 8215848.0000 4738191.0000 8932246.0000 6962023.0000 biopterin 251004.0000 221053.0000 branched chain 14:0 dicarboxylic acid** 2633441.0000 2789941.0000 butyrate/isobutyrate (4:0) 183449755.0000 142242956.0000 335784.0000 309759.0000 butyrylcarnitine (C4) 6756929.0000 13749624.0000 butyrylglycine 105143.8000 111213.8000 butyrylputrescine/isobutyrylputrescine 199115.0000 2081389.0000 cadaverine 238281.0000 9083758.0000 3423433.0000 caffeic acid sulfate 10279720.0000 7346184.0000 campesterol 3288861.0000 4252628.0000 4991759.0000 4451744.0000 caprate (10:0) 5512054.0000 4860383.0000 7223421.0000 11152040.0000 caproate (6:0) 4661483.0000 3805379.0000 1636995.0000 1375229.0000 caprylate (8:0) 15879233.0000 20515844.0000 35860335.0000 13397821.0000 carboxyethyl-GABA 64175874.0000 80738177.0000 47938457.0000 40858728.0000 carboxymethylproline 5909983.0000 6930145.0000 2428763.0000 2834828.0000 carnitine 43433525.0000 65561728.0000 28068162.0000 17927818.0000 carotene diol (1) 33480986.0000 33081513.0000 64708097.0000 58669055.0000 carotene diol (2) 4112129.0000 4115814.0000 7458575.0000 4984652.0000 carotene diol (3) 4213100.0000 4195142.0000 9377821.0000 5949320.0000 catechol sulfate 1042953.0000 1374241.0000 159072.0000 ceramide (d18:1/14:0_ d16:1/16:0)* 180827.0000 229998.0000 592395.0000 527196.0000 ceramide (d18:1/17:0_ d17:1/18:0)* 253517.0000 310661.0000 259489.0000 ceramide (d18:1/20:0_ d16:1/22:0_ d20:1/18:0)* 419085.0000 529890.0000 771196.0000 393746.0000 chenodeoxycholate 7545956.0000 2154861.0000 48916.0000 71027.0000 chenodeoxycholic acid sulfate (1) 8523067.0000 5964131.0000 chenodeoxycholic acid sulfate (3) 1862435.0000 1842508.0000 444944.0000 226512.0000 chiro-inositol 13568921.0000 518485.0000 2184570.0000 9786830.0000 cholate 311601963.0000 150735373.0000 159883.0000 323507.0000 cholate sulfate 2083728.0000 9692960.0000 cholesterol 9273908.0000 10389092.0000 23349222.0000 15418991.0000 cholesterol sulfate 2954178.0000 5214100.0000 6510082.0000 4701316.0000 choline 171937579.0000 243594489.0000 1096671447.0000 1339390382.0000 choline phosphate 16608236.0000 54535730.0000 15782.0000 143669.0000 chrysoeriol (3^-O-methylluteolin) 3564977.0000 1469526.0000 888639.0000 671053.0000 cinnamoylglycine 42406.0000 cis-4-decenoate (10:1n6)* 340759.0000 252452.0000 413145.0000 cis-4-decenoylcarnitine (C10:1) 3484892.0000 2002288.0000 cis-urocanate 1391148.0000 3023986.0000 930006.0000 1409045.0000 citraconate/glutaconate 16196992.0000 2727745.0000 7428833.0000 8127100.0000 citrate 35681134.0000 83810358.0000 47309186.0000 55367241.0000 citrulline 111944408.0000 222376360.0000 5509352.0000 5722495.0000 coumestrol 2111899.0000 878480.0000 455364.0000 314934.0000 creatine 197289686.0000 205169543.0000 390256416.0000 304769432.0000 creatinine 231678790.0000 14054964.0000 941444577.0000 1134901287.0000 cyclo(his-phe) 394638.0000 786041.0000 cyclo(his-pro) 3781396.0000 4144058.0000 34060003.0000 28009795.0000 cyclo(his-pro) (D_L)* 302462.0000 323627.0000 425927.0000 423674.0000 cyclo(leu-pro) 95155.0000 cyclo(pro-hydroxypro)* 105772.0000 1384468.0000 1059939.0000 cyclo(pro-sulfo-tyr)* 96602.0000 93779.0000 cystathionine 490115.0000 601820.0000 1358273.0000 1345102.0000 cysteine 8679110.0000 9053146.0000 16029074.0000 15163880.0000 cysteine s-sulfate 6050876.0000 5652185.0000 14689945.0000 18516049.0000 cysteine sulfinic acid 203370.0000 216308.0000 167643.0000 224159.0000 cysteinylglycine 2700878.0000 3117544.0000 6507498.0000 5755053.0000 cytidine 42515168.0000 57717846.0000 4194963.0000 3065586.0000 cytidine 5^-monophosphate (5^-CMP) 2615275.0000 9113688.0000 67574.0000 87482.0000 cytosine 1883174.0000 2470375.0000 621539.0000 543426.0000 daidzein 248835959.0000 46894781.0000 32758810.0000 41065161.0000 daidzein 7-O-glucuronide 7189171.0000 18798302.0000 daidzein sulfate (1) 933002.0000 203171.0000 65159500.0000 56534204.0000 daidzein sulfate (2) 3271658.0000 541887.0000 573285979.0000 479428740.0000 daidzin (daidzein 7-O-glucoside) 208480.0000 102165.0000 183893.0000 281902.0000 dehydroabietic acid 22933480.0000 7400072.0000 2193977.0000 3829452.0000 dehydrophytosphingosine* 2525525.0000 2378704.0000 1347858.0000 1315106.0000 delta-tocopherol 9329540.0000 10766159.0000 9464440.0000 11604510.0000 deoxycarnitine 118969754.0000 151900069.0000 6865188.0000 5110651.0000 deoxycholate 24149757.0000 89083119.0000 51140.0000 deoxycholic acid 3-sulfate 1116477.8000 6590808.0000 deoxymugineic acid 2509547.0000 2985110.0000 4762151.0000 3035769.0000 diacetylspermidine* 18133606.0000 19466234.0000 18520498.0000 8218103.0000 diacylglycerol (16:1/18:2 [2]_ 16:0/18:3 [1])* 3766126.0000 210464.0000 336262.0000 523127.0000 diaminopimelate 1249844.0000 956969.0000 174148.0000 diethanolamine 3777544.0000 2506732.0000 1582917.0000 1143654.0000 digalactosylglycerol* 247958.0000 111033124.0000 41674183.0000 dihomo-linoleate (20:2n6) 4062628.0000 8705257.0000 8685817.0000 4154908.0000 dihomo-linolenate (20:3n3 or n6) 4703810.0000 16875656.0000 16103553.0000 6821003.0000 dihydrobiopterin 1110045.0000 781381.0000 dihydroferulate 5684691.0000 5431052.0000 dihydroferulic acid sulfate 43327.0000 220606.0000 292277.0000 dihydrokaempferol 101442.0000 473205.0000 82422.0000 dihydroorotate 149768.0000 129363.0000 71225.0000 78625.0000 DIMBOA 505407.0000 773822.0000 dimethylarginine (SDMA + ADMA) 42625250.0000 24388488.0000 38254501.0000 37762397.0000 dimethylglycine 984637.0000 1033375.0000 439847.0000 450408.0000 dimethylguanidino valeric acid (DMGV)* 182554.0000 4918268.0000 4015519.0000 dimethyl sulfone 142491.0000 87299.0000 diosmin (diosmetin 7-rutinoside) 50155.0000 55853.0000 docosadienoate (22:2n6) 331506.0000 976827.0000 1192694.0000 594221.0000 docosahexaenoate (DHA; 22:6n3) 20267226.0000 46190923.0000 53357158.0000 32627884.0000 docosapentaenoate (n3 DPA; 22:5n3) 3536673.0000 12921468.0000 5801288.0000 3479871.0000 docosapentaenoate (n6 DPA; 22:5n6) 852661.0000 2870478.0000 3734163.0000 1653174.0000 dodecadienoate (12:2)* 148049.0000 253498.0000 227686.0000 203812.0000 dodecanedioate (C12-DC) 401299.0000 464572.0000 166929.0000 279008.0000 dodecenedioate (C12:1-DC)* 698167.0000 1796256.0000 320795.0000 369085.0000 D-urobilin 5204595.0000 10512472.0000 ectoine 2811271.0000 3726013.0000 1085751.0000 1196347.0000 eicosanoylsphingosine (d20:1)* 1236433.0000 954635.0000 3177009.0000 2447875.0000 eicosapentaenoate (EPA; 20:5n3) 60544714.0000 98193070.0000 76267768.0000 70166833.0000 eicosenedioate (C20:1-DC)* 204198.0000 206389.0000 158367.0000 170323.0000 eicosenoate (20:1) 38425991.0000 83575546.0000 171944491.0000 58565792.0000 eicosenoylcarnitine (C20:1)* 177621.0000 319975.0000 157050.0000 68284.0000 enterolactone 1346862.0000 3769832.0000 equol 18529077.0000 23155769.0000 equol sulfate 1571493.0000 2374788.0000 386309.0000 594477.0000 ergothioneine 667712.0000 452364.0000 975450.0000 793657.0000 erucate (22:1n9) 5566948.0000 16485651.0000 44881898.0000 17518499.0000 erythritol 1015301.0000 2173058.0000 214958.0000 138948.0000 erythronate* 13925889.0000 12096352.0000 11908774.0000 11124858.0000 ferulate 18787524.0000 21225978.0000 2224566.0000 1663907.0000 ferulic acid 4-sulfate 421947.0000 289503.0000 84382340.0000 78682893.0000 feruloylputrescine 774234.0000 7581508.0000 5849828.0000 4818518.0000 feruloylquinate (1) 53133.0000 44657.0000 1019660.0000 964928.0000 feruloylquinate (2) 58628.0000 48825.0000 1516718.0000 1341503.0000 feruloylquinate (3) 146196.0000 136927.0000 feruloylquinate (4) 52300.0000 919974.0000 842759.0000 feruloylquinate (5) 81611.0000 356204.0000 388407.0000 ferulylglycine (1) 5441578.0000 4663596.0000 ferulylglycine (2) 462827.0000 631396.0000 Flavone derivative C26H28O14 (1)* 3855031.0000 1302504.0000 1193034.0000 1168661.0000 Flavone derivative C26H28O14 (2)* 4538044.0000 2340668.0000 1240383.0000 1285460.0000 Flavone derivative C26H28O14 (4)* 12019737.0000 3493693.0000 3292603.0000 2956145.0000 Flavone derivative C26H28O14 (5)* 116379.0000 259124.0000 289771.0000 Flavone derivative C26H28O14 (6)* 91043.0000 69597.0000 Flavone derivative C26H28O14 (7)* 396972.0000 597356.0000 554276.0000 formiminoglutamate 7943497.0000 12338175.0000 199796.0000 229723.0000 formononetin 16394326.0000 5571048.0000 15514071.0000 17247255.0000 fructose 1970731.0000 1672689.0000 831057.0000 fructosyllysine 51960596.0000 52385060.0000 47488016.0000 56718073.0000 fucosterol 1188294.0000 1039888.0000 1664131.0000 1216213.0000 fumarate 10676300.0000 23182644.0000 3743709.0000 2462726.0000 galactinol 3063923.0000 1289939.0000 galactonate 6518272.0000 1894939.0000 6809888.0000 6480641.0000 galactosylglycerol 148819.0000 105870.0000 372848.0000 532547.0000 gamma-CEHC glucuronide* 175382.0000 93812.0000 gamma-glutamyl-alpha-lysine 2704300.0000 2481558.0000 11018704.2000 14253278.6000 gamma-glutamyl-epsilon-lysine 7368497.0000 4318526.0000 129024984.7000 122461772.0000 gamma-glutamylglutamate 663425.0000 1840767.0000 4732727.0000 5891035.0000 gamma-glutamylglutamine 618227.0000 1257271.0000 6092566.0000 8816677.0000 gamma-glutamylglycine 1099093.0000 4371221.0000 29925538.0000 26961282.0000 gamma-glutamylhistidine 247224.0000 414454.0000 4411305.0000 4890359.0000 gamma-glutamylisoleucine* 187184.0000 307724.0000 4504831.0000 4892268.0000 gamma-glutamylleucine 154293.0000 374814.0000 1351490.0000 1351574.0000 gamma-glutamylmethionine 823994.0000 4159976.0000 12111597.0000 12648350.0000 gamma-glutamylphenylalanine 794574.0000 1007363.0000 4781868.0000 5739271.0000 gamma-glutamylserine 1268138.0000 1419021.0000 1383309.0000 1124637.0000 gamma-glutamylthreonine 358939.0000 430568.0000 3654779.0000 3778109.0000 gamma-glutamyltryptophan 172274.0000 224053.0000 191898.0000 gamma-glutamyltyrosine 56517.0000 134182.0000 475443.0000 441558.0000 gamma-glutamylvaline 13199476.0000 15165135.0000 gamma-tocopherol/beta-tocopherol 50682096.0000 50851813.0000 62043083.0000 61606348.0000 gamma-tocotrienol 2965010.0000 4187729.0000 3244710.0000 5145812.0000 genistein 75616175.0000 109837980.0000 40231437.0000 46303710.0000 genistein glucuronide* 41651.0000 10967888.0000 25183519.0000 genistein sulfate* 5881091.0000 527650.0000 487629782.0000 377706095.0000 gentisate 9423276.0000 8271322.0000 184699.0000 gluconate 9966694.0000 22291778.0000 3702149.0000 3200734.0000 glucose 276834565.0000 212319278.0000 7885729.0000 29598668.0000 glucuronate 4200705.0000 2267671.0000 6019283.0000 6005232.0000 glutamate 1160091912.0000 1481640213.0000 415472534.0000 564419470.0000 glutamate_ gamma-methyl ester 4510364.0000 5832602.0000 7547165.0000 8827931.0000 glutamine 412553472.0000 359439767.0000 169134495.0000 244037719.0000 glutamine_degradant* 1453268.0000 2041805.0000 1995938.0000 768633.0000 glutaminylleucine 2955280.0000 2137981.0000 480709.0000 560786.0000 glutarate (C5-DC) 2054054.0000 1237666.0000 252449.0000 227472.0000 glutarylcarnitine (C5-DC) 1644759.0000 4346044.0000 1400915.0000 705701.0000 glycerate 70002644.0000 114425708.0000 16743690.0000 17696535.0000 glycerol 11212191.0000 11232089.0000 5579147.0000 5316237.0000 glycerol 3-phosphate 2384690.0000 7792537.0000 157572.0000 187800.0000 glycerophosphoethanolamine 19393242.0000 16006704.0000 4685067.0000 4983496.0000 glycerophosphoglycerol 10472338.0000 7501663.0000 1216116.0000 1538846.0000 glycerophosphoinositol* 1152117.0000 1458796.0000 1398387.0000 1540046.0000 glycerophosphorylcholine (GPC) 19502745.0000 11005817.0000 12624410.0000 13920033.0000 glycerophosphoserine* 1720195.0000 3084121.0000 103963.0000 163163.0000 glycine 32865756.0000 35538691.0000 21487968.0000 27121659.0000 glycitein 65768954.0000 6747732.0000 11477129.0000 12197527.0000 glycitein glucuronide (2)* 3692482.0000 7297259.0000 glycitein sulfate (1) 766677.0000 675107.0000 glycitein sulfate (2) 282863.0000 35938.0000 88239167.0000 79087884.0000 glyco-beta-muricholate** 366123.0000 404140.0000 137206.0000 glycolate (hydroxyacetate) 313633.0000 264618.0000 43282.0000 38595.0000 glycosyl-N-palmitoyl-sphingosine (d18:1/16:0) 630209.0000 1014444.0000 1177769.0000 1377396.0000 glycylisoleucine 27613806.0000 23617171.0000 4704607.0000 4639465.0000 glycylleucine 58635880.0000 45134297.0000 9366261.0000 11271133.0000 glycylvaline 67381895.0000 42272083.0000 9295548.0000 10392663.0000 guanidinoacetate 726943.0000 907868.0000 1095044.0000 1376814.0000 guanine 38652246.0000 62664716.0000 40857147.0000 35739001.0000 guanosine 37090049.0000 50476825.0000 9842613.0000 9073187.0000 gulonate* 3751608.0000 2752142.0000 33334367.0000 24695556.0000 harmane 498142.0000 479112.0000 1381867.0000 1056087.0000 heme 339640.0000 951580.0000 2500472.0000 603148.0000 heneicosapentaenoate (21:5n3) 1346436.0000 2098161.0000 1348127.0000 1086771.0000 heptadecasphingosine (d17:1) 273963.0000 295822.0000 1144447.0000 726287.0000 heptadecatrienoate (17:3)* 430326.0000 504976.0000 409390.0000 511158.0000 heptanoate (7:0) 976466.0000 1080076.0000 546441.0000 1610433.0000 hexadecadienoate (16:2n6) 20382944.0000 19229833.0000 15054234.0000 16893609.0000 hexadecanedioate (C16-DC) 1012494.0000 834245.0000 448642.0000 370396.0000 hexadecasphingosine (d16:1)* 176720.0000 280069.0000 hexadecatrienoate (16:3n3) 11910847.0000 15229698.0000 8813333.0000 9149954.0000 hexadecenedioate (C16:1-DC)* 312343.0000 418072.0000 129194.0000 124454.0000 hexanoylcarnitine (C6) 209128.0000 413859.0000 136933.0000 hexanoylglycine 71624.0000 hexanoyltaurine 91642.0000 210516.0000 hippurate 67359.0000 91906.0000 histamine 2280691.0000 4656850.0000 8923943.0000 6432191.0000 histidine 31210752.0000 39816011.0000 17773776.0000 23470217.0000 histidine betaine (hercynine)* 4036031.0000 50980083.0000 48911779.0000 histidylalanine 3603110.0000 1741169.0000 306820.0000 632689.0000 homocitrulline 389707.0000 625431.0000 1082537.0000 1371622.0000 homocysteine 914397.0000 551718.0000 209603.0000 homoserine 1145620.0000 1198208.0000 511687.0000 492016.0000 homostachydrine* 467418.0000 1297066.0000 891035.0000 1528195.0000 hydantoin-5-propionate 106722.0000 hydroxymethylpyrimidine 1195956.0000 1400050.0000 480942.0000 576118.0000 hydroxypalmitoyl sphingomyelin (d18:1/16:0(OH))** 190144.0000 216754.0000 818822.0000 633433.0000 hypotaurine 460753.0000 356026.0000 149227.0000 246029.0000 hypoxanthine 99600590.0000 163640634.0000 99373671.0000 54763332.0000 imidazole lactate 1314694.0000 3055753.0000 5311620.0000 2754731.0000 imidazole propionate 307393547.0000 432948438.0000 3988755.0000 3755790.0000 indole 365961.0000 294745.0000 indole-3-carboxylate 109014.0000 59484.0000 124002.0000 indoleacetate 1018183.0000 723681.0000 282923.0000 201885.0000 indolelactate 7684868.0000 5511603.0000 447097.0000 197608.0000 inosine 82778592.0000 98903628.0000 10301357.0000 8384248.0000 inositol 1-phosphate (I1P) 101188.0000 inositol hexakisphosphate 36741.0000 2157784.0000 494209.0000 115139.0000 isobutyrylglycine 324125.0000 322680.0000 286296.8000 218796.2000 isocitric lactone 330324.0000 475997.0000 8481294.0000 9897456.0000 isoleucine 1737844321.0000 1639546823.0000 777766728.0000 908124600.0000 isoleucylglycine 3450028.0000 3003412.0000 265823.0000 374616.0000 isoleucylhydroxyproline* 340254.0000 306729.0000 2573404.0000 3039539.0000 isopimaric acid 17183159.0000 3217164.0000 1376027.0000 9065737.0000 isovalerate (i5:0) 6091194.0000 4616488.0000 366984.0000 isovalerylcarnitine (C5) 425545.0000 385170.0000 1994956.0000 1789309.0000 isovalerylglycine 704986.0000 723565.0000 550695.0000 448709.0000 I-urobilinogen 12460429.0000 17162370.0000 kynurenate 1704450.0000 1823015.0000 210256.0000 196200.0000 kynurenine 885227.0000 625129.0000 469887.0000 522494.0000 lactate 94613534.0000 62179358.0000 8602554.0000 13189311.0000 lactobacillic acid 352868.3000 721106.1000 3384703.0000 885068.0000 lactobionate 61052273.0000 91326196.0000 6705515.0000 6510295.0000 lanthionine 2604741.0000 3031058.0000 laurylcarnitine (C12) 2195428.0000 1166214.0000 leucine 1885597083.0000 1695586280.0000 743955629.0000 829337905.0000 leucylalanine 13237778.0000 6732369.0000 3481477.0000 3432754.0000 leucylglutamine* 6881623.0000 2957049.0000 1167111.0000 1704623.0000 leucylglycine 20321716.0000 10631534.0000 2987213.0000 3002383.0000 leucylhydroxyproline* 728387.0000 1044437.0000 7734850.0000 11056087.0000 linoleate (18:2n6) 3092236974.0000 4201722543.0000 2954631572.0000 2178421791.0000 linolenate [alpha or gamma; (18:3n3 or 6)] 513072878.0000 589181085.0000 411776673.0000 392372691.0000 linolenoylcarnitine (C18:3)* 883994.0000 454587.0000 linolenoyl ethanolamide 419780.0000 887670.0000 777350.0000 345691.0000 linolenoyl-linolenoyl-glycerol (18:3/18:3) [1]* 1507665.0000 93474.0000 linolenoyl-linolenoyl-glycerol (18:3/18:3) [2]* 2040025.0000 330271.0000 799041.0000 1079769.0000 linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]* 1014661.0000 491093.0000 388988.0000 linoleoylcarnitine (C18:2)* 408727.0000 285432.0000 5145844.0000 2750258.0000 linoleoylcholine* 1094205.0000 536789.0000 172259.0000 266725.0000 linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [1]* 2020761.0000 467721.0000 654737.0000 linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [2]* 2571356.0000 856746.0000 1713022.0000 1348564.0000 linoleoyl ethanolamide 1324800.0000 1389338.0000 4192546.0000 2008876.0000 linoleoyl-linolenoyl-glycerol (18:2/18:3) [1]* 18440778.0000 787579.0000 1741422.0000 3393748.0000 linoleoyl-linolenoyl-glycerol (18:2/18:3) [2]* 40661673.0000 4432813.0000 8228907.0000 14096030.0000 linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]* 60725952.0000 3302120.0000 6963691.0000 14951670.0000 linoleoyl-linoleoyl-glycerol (18:2/18:2) [2]* 35426347.0000 6249589.0000 6922475.0000 13357328.0000 lithocholate 823260.0000 3378582.0000 L-urobilin 27543302.0000 luteolin sulfate 330198.0000 78757.0000 3194862.0000 2721707.0000 lysine 792763156.0000 755028456.0000 313100415.0000 441978297.0000 lysylleucine 8831436.0000 5930408.0000 557886.0000 602657.0000 lyxonate 5178538.0000 4361608.0000 46021910.0000 25996814.0000 malate 20194421.0000 22155603.0000 20413837.0000 20000373.0000 maleate 1081757.0000 856680.0000 3049367.0000 3626389.0000 malonate 273991671.0000 221735006.0000 41878694.0000 62190529.0000 malonylcarnitine 548115.0000 968928.0000 1069162.0000 785794.0000 malonylgenistin 6014309.0000 1450447.0000 4962131.0000 4267925.0000 maltol 83820547.0000 39611239.0000 890559.0000 1025341.0000 mannitol/sorbitol 6130913.0000 5107428.0000 347286.0000 384598.0000 mannonate* 444170.0000 459058.0000 18282417.0000 15928369.0000 mannose 360534.0000 439102.0000 margaroylcarnitine (C17)* 165945.0000 346637.0000 276965.0000 76712.0000 matairesinol 263292.0000 121375.0000 methionine 931452040.0000 845610264.0000 282540469.0000 301344042.0000 methionine sulfone 1145238.0000 400389.0000 91726.0000 168540.0000 methionine sulfoxide 79008834.0000 41637511.0000 16336723.0000 21957827.0000 methylmalonate (MMA) 3873934.0000 5232933.0000 486623.0000 592418.0000 methylphosphate 3201885.0000 9244475.0000 6013689.0000 1689870.0000 methylsuccinate 2508581.0000 2724822.0000 782258.0000 644169.0000 methylthioadenosine sulfoxide 953436.0000 2406044.0000 myo-inositol 1764017.0000 1618945.0000 6573109.0000 10321610.0000 myristate (14:0) 95231246.0000 117020035.0000 68447817.0000 57667607.0000 myristoleoylcarnitine (C14:1)* 8774969.0000 4727685.0000 myristoylcarnitine (C14) 357749.0000 293758.0000 4654609.0000 2367570.0000 N1-Methyl-2-pyridone-5-carboxamide 2441726.0000 3963124.0000 1832981.0000 2075687.0000 N1-Methyl-4-pyridone-3-carboxamide 2528709.0000 5012340.0000 3844444.0000 4350231.0000 N1-methyladenosine 667428.0000 496571.0000 3942503.0000 5805149.0000 N1-methylguanosine 1312978.0000 2239104.0000 7280783.0000 8955138.0000 N1-methylinosine 602944.0000 417703.0000 132311.0000 362756.0000 N1_N10-dicoumaroylspermidine 1596363.0000 992032.0000 23175138.0000 23707961.0000 N1_N12-diacetylspermine 3472185.0000 1089388.0000 (N(1) + N(8))-acetylspermidine 47479432.0000 9521660.0000 66084469.0000 34775995.0000 N2-acetyllysine 914677.0000 1187075.0000 1403799.0000 1320220.0000 N-(2-hydroxypalmitoyl)-sphingosine (d18:1/16:0(2OH)) 599671.0000 1101378.0000 996378.0000 723937.0000 N2_N2-dimethylguanosine 166471.0000 4976130.0000 5224716.0000 N2_N6-diacetyllysine 210007.0000 299978.0000 381149.0000 313692.0000 N6-acetyllysine 260132.0000 569518.0000 708605.0000 781248.0000 N6-carbamoylthreonyladenosine 53725.0000 1688858.0000 1227282.0000 N6-carboxyethyllysine 42585245.0000 48338537.0000 32270204.0000 33650914.0000 N6-carboxymethyllysine 24213194.0000 30536408.0000 20169182.0000 18196218.0000 N6-formyllysine 2303362.0000 2704400.0000 3045121.0000 4184274.0000 N6-methyladenosine 246515.0000 648006.0000 N6-methyllysine 3439584.0000 3935632.0000 3432951.0000 4308020.0000 N6_N6_N6-trimethyllysine 17396965.0000 15750809.0000 57392663.0000 70962942.0000 N6-succinyladenosine 55261.0000 1360202.0000 585929.0000 N-acetyl-1-methylhistidine* 7201045.0000 10299938.0000 14840729.0000 13998378.0000 N-acetyl-2-aminooctanoate* 45785.0000 29362.0000 N-acetyl-3-methylhistidine* 1855412.0000 1986985.0000 N-acetylalanine 3524767.0000 2884309.0000 17348962.0000 16271997.0000 N-acetylarginine 2751133.0000 3156178.0000 22920613.0000 26139823.0000 N-acetylaspartate (NAA) 5385372.0000 16849540.0000 2760763.0000 1767660.0000 N-acetyl-aspartyl-glutamate (NAAG) 322845.0000 976419.0000 720864.0000 N-acetyl-beta-alanine 394865.0000 342077.0000 273838.0000 428895.0000 N-acetyl-beta-glucosaminylamine 6177714.0000 5707205.0000 1786973.0000 2077971.0000 N-acetyl-cadaverine 18361701.0000 27915438.0000 3813462.0000 2065722.0000 N-acetylcitrulline 1319988.0000 794194.0000 876791.0000 634275.0000 N-acetylcysteine 456821.0000 561670.0000 656047.0000 695289.0000 N-acetylglucosamine 6-sulfate 400843.0000 N-acetylglucosamine/N-acetylgalactosamine 46858351.0000 38713927.0000 221567.0000 86531.0000 N-acetylglucosaminylasparagine 1377414.0000 1094951.0000 2028602.0000 2962661.0000 N-acetylglutamate 42793492.0000 33651257.0000 434101.0000 591141.0000 N-acetylglutamine 2267316.0000 2108412.0000 349079.0000 302883.0000 N-acetylhistamine 15731845.0000 30040104.0000 871074.0000 843031.0000 N-acetylhistidine 2839309.0000 3600955.0000 10808171.0000 11002904.0000 N-acetylhomocitrulline 496932.0000 381301.0000 379273.0000 539715.0000 N-acetylisoleucine 466823.0000 378854.0000 1878795.0000 1248201.0000 N-acetyl-isoputreanine 8741410.0000 10727278.0000 6866976.0000 5110902.0000 N-acetylleucine 918447.0000 655786.0000 803765.0000 684695.0000 N-acetylmethionine 10886985.0000 5850880.0000 18575719.0000 18489923.0000 N-acetylmethionine sulfoxide 6757861.0000 3890926.0000 4125104.0000 5625722.0000 N-acetylmuramate 2219130.0000 3024276.0000 152048.0000 N-acetylneuraminate 7203667.0000 8101202.0000 9337711.0000 6812731.0000 N-acetylphenylalanine 706308.0000 602699.0000 825965.0000 769382.0000 N-acetylproline 9082858.0000 7957484.0000 9060503.0000 9664701.0000 N-acetylputrescine 14467181.0000 37164250.0000 69390353.0000 47256617.0000 N-acetylpyrraline 295997.0000 223763.0000 936828.0000 789166.0000 N-acetylserine 1172789.0000 1321765.0000 4335389.0000 3808887.0000 N-acetyltaurine 2159457.0000 410677.0000 16807826.0000 19667975.0000 N-acetylthreonine 3803521.0000 4040003.0000 14819477.0000 12031991.0000 N-acetyltyrosine 243223.0000 215543.0000 233939.0000 243578.0000 N-acetylvaline 840767.0000 550771.0000 1049902.0000 868398.0000 N-alpha-acetylornithine 4923633.0000 3590004.0000 2100731.0000 2025175.0000 naringenin 2810491.0000 1320583.0000 3341323.0000 1366156.0000 naringenin 7-glucuronide 642744.0000 1485736.0000 narirutin (naringenin 7-O-rutinoside) 106727.0000 95362.0000 N-butyryl-leucine 74158.0000 27811.0000 32831.0000 41964.0000 N-butyryl-phenylalanine 27563.0000 N-carbamoylalanine 128138.0000 240731.0000 149825.0000 N-carbamoylputrescine 8829840.0000 31957326.0000 3482143.0000 2910232.0000 N-carboxymethylalanine 2796758.0000 4707429.0000 542162.0000 325174.0000 N-delta-acetylornithine 446592.0000 1168342.0000 307290.0000 289825.0000 N-formylanthranilic acid 959196.0000 590218.0000 403879.0000 355881.0000 N-formylmethionine 3804516.0000 3646103.0000 1349686.0000 1311659.0000 N-formylphenylalanine 683857.5000 826878.7000 273258.9000 274855.6000 N-glycolylneuraminate 259516.0000 351192.0000 nicotianamine 61328720.0000 128341553.0000 38238401.0000 35023688.0000 nicotinamide 76632570.0000 79205860.0000 4324117.0000 nicotinamide N-oxide 277709.0000 381419.0000 nicotinamide ribonucleotide (NMN) 3798130.0000 3369060.0000 nicotinamide riboside 3355739.0000 2955988.0000 2342672.0000 1595258.0000 nicotinate 4331713.0000 8167226.0000 4235133.0000 2830664.0000 nicotinate ribonucleoside 114444896.0000 79604919.0000 3256010.0000 3076814.0000 nicotinic acid mononucleotide (NaMN) 5244747.0000 9636869.0000 nisinate (24:6n3) 72626.0000 466781.0000 433558.0000 150661.0000 N-linoleoylglycine 57983.0000 82549.0000 N-methyl-GABA 15734025.0000 28426844.0000 3487456.0000 N-methylproline 47495425.0000 53242024.0000 554710.0000 1145252.0000 N-monomethylarginine 2870180.0000 1795519.0000 1197348.0000 N_N-dimethyl-5-aminovalerate 6638839.0000 10494800.0000 1045901.0000 1308160.0000 N_N-dimethylalanine 159194869.0000 192684363.0000 N_N-dimethyl-pro-pro 44559890.0000 36835525.0000 78548745.0000 75096465.0000 N_N-dimethylvaline 24429131.0000 26566151.0000 1177141.0000 1462385.0000 N_N_N-trimethyl-5-aminovalerate 225036945.0000 313980955.0000 N_N_N-trimethyl-alanylproline betaine (TMAP) 253525450.0000 220395449.0000 356127220.0000 319803899.0000 nonadecanoate (19:0) 1593956.0000 2214817.0000 7862933.0000 3239062.0000 N-palmitoylglycine 109984.0000 221114.0000 158788.0000 N-palmitoyl-sphingadienine (d18:2/16:0)* 745051.0000 1132028.0000 861756.0000 835799.0000 N-palmitoyl-sphinganine (d18:0/16:0) 2612295.0000 3348866.0000 7449949.0000 8061681.0000 N-palmitoyl-sphingosine (d18:1/16:0) 10529624.0000 14223028.0000 27567665.0000 21103745.0000 N-stearoyl-sphinganine (d18:0/18:0)* 296448.0000 396221.0000 405711.0000 462273.0000 N-stearoyl-sphingosine (d18:1/18:0)* 489064.0000 628155.0000 1194960.0000 777276.0000 N-succinyl-phenylalanine 107245.0000 101006.0000 223096.7000 225364.4000 octadecadienedioate (C18:2-DC)* 276429.0000 336233.0000 33704.0000 octadecanedioate (C18-DC) 479506.0000 633795.0000 207326.0000 124866.0000 octadecanedioylcarnitine (C18-DC)* 3068849.0000 2398365.0000 1314534.0000 1024965.0000 octadecenedioate (C18:1-DC) 2417906.0000 2643185.0000 1509508.0000 1217754.0000 octadecenedioylcarnitine (C18:1-DC)* 17837389.0000 20613121.0000 21363410.0000 20065299.0000 octanoylcarnitine (C8) 43562.0000 69280.0000 211476.0000 163211.0000 oleanolate 6377740.0000 5676262.0000 oleate/vaccenate (18:1) 693252492.0000 1662593511.0000 1300184298.0000 686265279.0000 oleoylcarnitine (C18:1) 692544.0000 793719.0000 1845201.0000 1155931.0000 oleoylcholine 540434.0000 307452.0000 266651.0000 291105.0000 oleoyl ethanolamide 3958489.0000 3345961.0000 3204242.0000 2932398.0000 oleoyl-linoleoyl-glycerol (18:1/18:2) [1] 23062902.0000 973823.0000 2472497.0000 5314014.0000 oleoyl-linoleoyl-glycerol (18:1/18:2) [2] 69335483.0000 6653924.0000 11550571.0000 20315379.0000 oleoyl-oleoyl-glycerol (18:1/18:1) [2]* 5747189.0000 321536.0000 1627218.0000 ornithine 15145836.0000 20308985.0000 10156277.0000 14134484.0000 orotate 673614.0000 623022.0000 1497439.0000 5213748.0000 orotidine 128715.0000 1777487.0000 1551355.0000 O-sulfo-L-tyrosine 74952.0000 87894.0000 409799.0000 373052.0000 o-Tyrosine 731796.0000 826968.0000 412675.0000 703366.0000 oxalate (ethanedioate) 1733832.0000 4377556.0000 3357538.0000 2640461.0000 oxindolylalanine 3684762.0000 4813120.0000 1177283.0000 1195874.0000 palmitate (16:0) 524657369.0000 798923052.0000 1498643794.0000 798153432.0000 palmitoleate (16:1n7) 184087953.0000 189026834.0000 105740333.0000 95243462.0000 palmitoleoylcarnitine (C16:1)* 1024420.0000 800806.0000 3809012.0000 2132429.0000 palmitoleoyl ethanolamide* 97161.0000 142847.0000 224745.0000 219622.0000 palmitoylcarnitine (C16) 995235.0000 1270637.0000 3282852.0000 2057322.0000 palmitoylcholine 582483.0000 387542.0000 420366.0000 347901.0000 palmitoyl dihydrosphingomyelin (d18:0/16:0)* 1327396.0000 1616070.0000 7980162.0000 7050585.0000 palmitoyl ethanolamide 2331538.0000 2643784.0000 2213120.0000 2012380.0000 palmitoyl-linolenoyl-glycerol (16:0/18:3) [2]* 2983870.0000 231059.0000 387937.0000 699943.0000 palmitoyl-linoleoyl-glycerol (16:0/18:2) [1]* 8781049.0000 396314.0000 829132.0000 1874788.0000 palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]* 25872759.0000 2473541.0000 4535906.0000 7693785.0000 palmitoyl-oleoyl-glycerol (16:0/18:1) [2]* 1794707.0000 390384.0000 palmitoyl sphingomyelin (d18:1/16:0) 8425071.0000 10254580.0000 48061085.0000 39452937.0000 pantetheine 928729.0000 1348584.0000 364485.0000 pantoate 5872623.0000 2930234.0000 3763745.0000 3091699.0000 pantothenate 22442140.0000 33296747.0000 8947178.0000 10032549.0000 p-cresol sulfate 98442.0000 68253.0000 pentadecanoate (15:0) 40674036.0000 70781780.0000 20218700.8000 14064536.0000 pentose acid* 1745014.0000 784179.0000 11216193.0000 9472175.0000 phenethylamine 551527.0000 1249016.0000 537573.0000 765433.0000 phenol sulfate 71226.0000 181898.0000 38841.0000 phenylacetate 141102.0000 159496.0000 phenylacetylglycine 125871.2000 194357.0000 67129.3000 108275.9000 phenylacetyltaurine 173555.0000 246382.0000 phenylalanine 1581015261.0000 1366759332.0000 522696039.0000 600237962.0000 phenylalanylalanine 3802279.0000 1799993.0000 1596035.0000 1304582.0000 phenylalanylglycine 5606780.0000 2577954.0000 1140342.0000 1381549.0000 phenyllactate (PLA) 1079558.0000 856562.0000 593358.0000 114780.0000 phenylpyruvate 711948.0000 1337279.0000 208598.0000 235270.0000 pheophorbide A 23122572.0000 7881111.0000 2038417.0000 2003501.0000 pheophytin A 43731225.0000 29604465.0000 1617000.0000 3157580.0000 phosphate 5968676.0000 144191514.0000 24624729.0000 25246053.0000 p-hydroxybenzaldehyde 2834147.0000 812268.0000 711361.0000 415342.0000 phytosphingosine 5228529.0000 6864881.0000 6773425.0000 3786297.0000 picolinate 2470673.0000 3654803.0000 1179987.0000 680630.0000 pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC) 939987.0000 1480130.0000 963263.0000 pinitol 38056961.0000 6168080.0000 108194911.0000 145628862.0000 pinosylvin 153607.0000 78387.0000 pinosylvin monomethylether 749390.0000 504557.0000 283498.0000 178711.0000 pipecolate 90279682.0000 62241004.0000 4939834.0000 4850574.0000 pregnenediol disulfate (C21H34O8S2)* 493221.0000 7101944.0000 pro-hydroxy-pro 178259329.0000 203181145.0000 proline 894188052.0000 1015474510.0000 2668995146.0000 2968881889.0000 prolylglycine 2372313.0000 1631704.0000 22724882.0000 24917116.0000 propionylcarnitine (C3) 5469133.0000 8865135.0000 724965.0000 1285879.0000 protoporphyrin IX 1504356.0000 2796940.0000 1680507.0000 807797.0000 pseudouridine 238642.0000 915049.0000 2867428.0000 1792476.0000 putrescine 793663.0000 1301982.0000 20446218.0000 13648816.0000 pyridoxal 9453105.0000 15398699.0000 378113.0000 pyridoxamine 6076720.0000 5527403.0000 2820419.0000 1726994.0000 pyridoxate 29890898.0000 61125860.0000 11478580.0000 12542857.0000 pyridoxine (Vitamin B6) 6543748.0000 9939986.0000 pyrraline 824117.0000 778065.0000 1083387.0000 1967427.0000 pyruvate 584287.0000 461083.0000 1145626.0000 962104.0000 quinate 5569746.0000 5598074.0000 19148381.0000 26080941.0000 quinolinate 214683.0000 1890939.0000 449287.0000 453236.0000 (R)-3-hydroxybutyrylcarnitine 578304.0000 raffinose 566993501.0000 271926053.0000 resveratrol sulfate (1)* 543765.0000 295041.0000 ribitol 436770.0000 153623.0000 196155.0000 328224.0000 riboflavin (Vitamin B2) 860986.0000 1307540.0000 1118398.0000 260812.0000 ribonate 2475226.0000 1889989.0000 12340534.0000 11523095.0000 ribose 1681488.0000 2698911.0000 159508.0000 412645.0000 ribulose/xylulose 1142896.0000 948078.0000 187991.0000 153985.0000 S-1-pyrroline-5-carboxylate 1958322.0000 2820824.0000 1728396.0000 914257.0000 (S)-3-hydroxybutyrylcarnitine 619369.0000 1536850.0000 53819.0000 S-(3-hydroxypropyl)mercapturic acid (HPMA) 795778.0000 931858.0000 572034.0000 580802.0000 (S)-a-amino-omega-caprolactam 1192856.0000 1097396.0000 1102503.0000 1249306.0000 sakuranetin 136453.0000 salicylate 7095346.0000 4520935.0000 449787.0000 526244.0000 S-carboxyethylcysteine 92512.0000 75918.0000 965822.0000 1948856.0000 sebacate (C10-DC) 736260.0000 1315313.0000 225791.0000 349400.0000 serine 171056403.0000 178239193.0000 37120665.0000 35122086.0000 serotonin 954924.0000 1460216.0000 491869.0000 439134.0000 shikimate 165052.0000 770684.0000 1669741.0000 sinapate 2563948.0000 1799207.0000 658578.0000 458203.0000 S-methylcysteine 194129.0000 148586.0000 soyasaponin I 28849304.0000 6958196.0000 64368359.0000 57984138.0000 soyasaponin II 12965799.0000 3271061.0000 28932787.0000 26613813.0000 soyasaponin III 14682356.0000 4572102.0000 7732499.0000 7441450.0000 spermidine 13042545.0000 65775143.0000 15412810.0000 10326630.0000 spermine 108316.0000 2465153.0000 4575605.0000 2089494.0000 sphingadienine 653249.0000 640383.0000 982561.0000 935443.0000 sphinganine 6046162.0000 13662108.0000 4313711.0000 3568484.0000 sphingomyelin (d17:1/16:0_ d18:1/15:0_ d16:1/17:0)* 364767.0000 324718.0000 2528616.0000 1947860.0000 sphingomyelin (d18:1/14:0_ d16:1/16:0)* 191828.0000 1333676.0000 1443442.0000 sphingomyelin (d18:1/22:1_ d18:2/22:0_ d16:1/24:1)* 1613603.0000 1418248.0000 sphingomyelin (d18:1/24:1_ d18:2/24:0)* 522142.0000 7044710.0000 6041418.0000 sphingosine 2782368.0000 2433374.0000 13496426.5000 7631139.0000 stachydrine 11680903.0000 19475697.0000 8731064.0000 7003099.0000 stachyose 2915350.0000 3872677.0000 64483981.0000 63819464.0000 stearidonate (18:4n3) 17836484.0000 20533967.0000 15284520.0000 15699097.0000 stearoylcarnitine (C18) 838677.0000 1051676.0000 1613352.0000 965946.0000 stearoyl ethanolamide 1591003.0000 1968091.0000 1124380.0000 1025369.0000 stearoyl-linoleoyl-glycerol (18:0/18:2) [2]* 4670993.0000 674988.0000 1113824.0000 stearoyl sphingomyelin (d18:1/18:0) 294939.0000 421153.0000 1192898.0000 815540.0000 stigmastadienone 11794525.0000 13207358.0000 13133372.0000 10865215.0000 stigmasterol 834573.0000 894317.0000 1189363.0000 924576.0000 suberate (C8-DC) 984684.0000 1218587.0000 281905.0000 320147.0000 succinate 142051479.0000 66561979.0000 121454137.0000 132220435.0000 succinoyltaurine 2931252.0000 3427980.0000 succinylcarnitine (C4-DC) 2247639.0000 4249103.0000 2208298.0000 1753009.0000 sucrose 784648.0000 642459.0000 7066048.0000 9972239.0000 sulfate* 32662895.0000 55273465.0000 6845680.0000 7037760.0000 syringic acid 6286987.0000 983926.0000 414484.0000 355388.0000 tartarate 167519.0000 tartronate (hydroxymalonate) 282460.0000 1039224.0000 235957.0000 217221.0000 taurine 106001504.0000 49108343.0000 5172254.0000 8393917.0000 tauro-beta-muricholate 26902739.0000 4150556.0000 808462367.0000 366375689.0000 taurochenodeoxycholate 825718.4000 4190069.0000 3070690.0000 taurochenodeoxycholic acid (7 or 27)-sulfate 38695113.0000 20714977.0000 taurocholate 10954911.0000 1693990.0000 108475902.0000 53572454.0000 taurocholenate sulfate* 1049311.0000 431813.0000 3504130.0000 1736836.0000 taurodeoxycholate 201090.7000 tauroursodeoxycholate 627861.0000 102653.0000 6430735.0000 5280592.0000 tauroursodeoxycholic acid sulfate (2) 1038939.0000 714800.0000 tetradecadienoate (14:2)* 1315258.0000 2102891.0000 3132080.0000 3458487.0000 thiamin (Vitamin B1) 2479003.0000 3065373.0000 21337461.0000 8126367.0000 thioproline 119137.0000 201391.0000 313753.0000 291264.0000 threonate 7584445.0000 11211324.0000 8026484.0000 18067104.0000 threonine 293244051.0000 296238997.0000 76026090.0000 78953201.0000 threonylphenylalanine 6347119.0000 3171872.0000 1518032.0000 1514306.0000 thymidine 5002019.0000 7093256.0000 912658.0000 452457.0000 thymine 1547711.0000 994596.0000 1836708.0000 1029735.0000 trans-4-hydroxyproline 19341435.0000 21184915.0000 202259673.0000 196375455.0000 trans-urocanate 30648653.0000 67043511.0000 41730524.0000 47490176.0000 tricarballylate 2715233.0000 4482616.0000 168804.0000 204340.0000 triethanolamine 10141830.0000 5964275.0000 5132776.0000 3755066.0000 trigonelline (N^-methylnicotinate) 4013386.0000 6049131.0000 4216426.0000 3878565.0000 trimethylamine N-oxide 1265011.0000 1236846.0000 114768.0000 193397.0000 tryptamine 152897.0000 502451.0000 tryptophan 317835937.0000 295868338.0000 99193282.0000 115182163.0000 tryptophol 54094.0000 182207.0000 tryptophylglycine 2721931.0000 1232432.0000 634325.0000 624684.0000 tyramine 1926877.0000 8824140.0000 753181.0000 1002832.0000 tyrosine 307525258.0000 274780257.0000 88002963.0000 96172492.0000 tyrosol 187527.0000 706698.0000 tyrosylglycine 432760.0000 207660.0000 263404.0000 272718.0000 undecanedioate (C11-DC) 500128.0000 683906.0000 232037.0000 184333.0000 uracil 4633066.0000 12602189.0000 5245040.0000 3118976.0000 urate 692007.0000 2535253.0000 6124951.0000 5754695.0000 urea 22824747.0000 19683055.0000 uridine 39110316.0000 55048291.0000 1999596.0000 1092879.0000 uridine-2^_3^-cyclic monophosphate 336363.0000 4249763.0000 uridine 5^-monophosphate (UMP) 1238553.0000 3471578.0000 ursodeoxycholate 9020588.0000 7191262.0000 ursodeoxycholate sulfate (1) 8417379.0000 32219241.0000 valerate (5:0) 70328805.0000 35397093.0000 344766.0000 valine 971452936.0000 852223351.0000 370938578.0000 427328732.0000 val-val-ala 1550876.0000 701165.0000 69099.0000 97255.0000 valylglutamine 5610913.0000 2364746.0000 1554592.0000 1950225.0000 valylglycine 3459172.0000 1480489.0000 284950.0000 423993.0000 valylleucine 57605139.0000 18204410.0000 2947884.0000 3202352.0000 vanillactate 270718.0000 116647.0000 201039.0000 161536.0000 vanillate 7552179.0000 780716.0000 317926.0000 243794.0000 vanillic acid glycine 4228114.0000 4084011.0000 vanillic alcohol sulfate 466867.0000 405899.0000 vanillin 756753.0000 1147222.0000 1125672.0000 889047.0000 vanillin sulfate 60809.0000 28889.0000 3965219.0000 3748836.0000 vitamin D3 sulfate 72904.0000 399968.0000 144865.0000 72812.0000 xanthine 6762302.0000 17566863.0000 106364664.0000 43573861.0000 xanthosine 1748210.0000 2185067.0000 579334.0000 405003.0000 xanthurenate 3289463.0000 8139820.0000 735998.0000 630127.0000 xylose 1677686.0000 110737.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 10-heptadecenoate (17:1n7) 10-hydroxystearate 10-nonadecenoate (19:1n9) 1-(1-enyl-oleoyl)-GPE (P-18:1)* 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20:4)* 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)* 1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)* 1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)* 1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)* 1-(1-enyl-palmitoyl)-GPC (P-16:0)* 1-(1-enyl-palmitoyl)-GPE (P-16:0)* 1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4)* 1-(1-enyl-stearoyl)-GPE (P-18:0)* 1,1-kestotetraose 12,13-DiHOME 1,2,3-benzenetriol sulfate (2) 12-dehydrocholate 1,2-dilinolenoyl-digalactosylglycerol (18:3/18:3) 1,2-dilinolenoyl-galactosylglycerol (18:3/18:3)* 1,2-dilinoleoyl-digalactosylglycerol (18:2/18:2)* 1,2-dilinoleoyl-galactosylglycerol (18:2/18:2)* 1,2-dilinoleoyl-GPC (18:2/18:2) 1,2-dilinoleoyl-GPE (18:2/18:2)* 1,2-dipalmitoyl-GPC (16:0/16:0) 12-ketolithocholate (12 or 13)-methylmyristate (a15:0 or i15:0) 13-HODE + 9-HODE 1,5-anhydroglucitol (1,5-AG) (16 or 17)-methylstearate (a19:0 or i19:0) 18-methylnonadecanoate (i20:0) 1-arachidonylglycerol (20:4) 1-dihomo-linolenylglycerol (20:3) 1-docosahexaenoylglycerol (22:6) 1-heptadecenoylglycerol (17:1)* 1-kestose 1-lignoceroyl-GPC (24:0) 1-linolenoylglycerol (18:3) 1-linolenoyl-GPC (18:3)* 1-linoleoyl-2-linolenoyl-digalactosylglycerol (18:2/18:3)* 1-linoleoyl-2-linolenoyl-galactosylglycerol (18:2/18:3)* 1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)* 1-linoleoyl-digalactosylglycerol (18:2)* 1-linoleoylglycerol (18:2) 1-linoleoyl-GPC (18:2) 1-linoleoyl-GPE (18:2)* 1-linoleoyl-GPI (18:2)* 1-methyl-4-imidazoleacetate 1-methyl-5-imidazoleacetate 1-methyl-5-imidazolelactate 1-methyladenine 1-methyl-beta-carboline-3-carboxylic acid 1-methylguanidine 1-methylguanine 1-methylhistamine 1-methylhistidine 1-methylhypoxanthine 1-methylnicotinamide 1-methylurate 1-myristoyl-2-palmitoyl-GPC (14:0/16:0) 1-myristoylglycerol (14:0) 1-oleoyl-2-linoleoyl-GPC (18:1/18:2)* 1-oleoyl-2-linoleoyl-GPE (18:1/18:2)* 1-oleoylglycerol (18:1) 1-oleoyl-GPC (18:1) 1-oleoyl-GPE (18:1) 1-oleoyl-GPI (18:1) 1-palmitoleoylglycerol (16:1)* 1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6) 1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)* 1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6) 1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)* 1-palmitoyl-2-linolenoyl-digalactosylglycerol (16:0/18:3) 1-palmitoyl-2-linoleoyl-digalactosylglycerol (16:0/18:2)* 1-palmitoyl-2-linoleoyl-galactosylglycerol (16:0/18:2)* 1-palmitoyl-2-linoleoyl-GPC (16:0/18:2) 1-palmitoyl-2-linoleoyl-GPE (16:0/18:2) 1-palmitoyl-2-linoleoyl-GPI (16:0/18:2) 1-palmitoyl-2-oleoyl-GPC (16:0/18:1) 1-palmitoyl-2-oleoyl-GPE (16:0/18:1) 1-palmitoyl-2-oleoyl-GPI (16:0/18:1)* 1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)* 1-palmitoyl-2-stearoyl-GPC (16:0/18:0) 1-palmitoyl-digalactosylglycerol (16:0)* 1-palmitoyl-GPA (16:0) 1-palmitoyl-GPC (16:0) 1-palmitoyl-GPE (16:0) 1-palmitoyl-GPG (16:0)* 1-palmitoyl-GPI (16:0) 1-pentadecanoylglycerol (15:0) 1-ribosyl-imidazoleacetate* 1-stearoyl-2-arachidonoyl-GPC (18:0/20:4) 1-stearoyl-2-arachidonoyl-GPE (18:0/20:4) 1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6) 1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)* 1-stearoyl-2-linoleoyl-GPE (18:0/18:2)* 1-stearoyl-2-oleoyl-GPC (18:0/18:1) 1-stearoyl-2-oleoyl-GPE (18:0/18:1) 1-stearoyl-2-oleoyl-GPS (18:0/18:1) 1-stearoyl-GPC (18:0) 1-stearoyl-GPE (18:0) 1-stearoyl-GPI (18:0) 1-stearoyl-GPS (18:0)* 2,3-dihydroxy-3-methylvalerate 2,3-dihydroxyisovalerate 2,4,6-trihydroxybenzoate 2,4-dihydroxybutyrate 2-(4-hydroxyphenyl)propionate 25-hydroxycholesterol sulfate 2,6-dihydroxybenzoic acid 2,8-quinolinediol sulfate 2-acetamidophenol sulfate 2-aminophenol 2'-deoxyadenosine 2'-deoxycytidine 2'-deoxycytidine 5'-monophosphate 2'-deoxyguanosine 2'-deoxyinosine 2'-deoxyuridine 2-hydroxy-3-methylvalerate 2-hydroxy-4-(methylthio)butanoic acid 2-hydroxyadipate 2-hydroxyarachidate* 2-hydroxybehenate 2-hydroxybutyrate/2-hydroxyisobutyrate 2-hydroxydecanoate 2-hydroxyglutarate 2-hydroxyhippurate (salicylurate) 2-hydroxylignocerate* 2-hydroxynervonate* 2-hydroxyoctanoate 2-hydroxypalmitate 2-hydroxyphenylacetate 2-hydroxysebacate 2-isopropylmalate 2-keto-3-deoxy-gluconate 2-linoleoylglycerol (18:2) 2-methylbutyrylcarnitine (C5) 2-methylcitrate/homocitrate 2-oleoylglycerol (18:1) 2-O-methylascorbic acid 2'-O-methylcytidine 2'-O-methyluridine 2-oxindole-3-acetate 2-oxoadipate 2-oxoarginine* 2-palmitoyl-GPC (16:0)* 2-piperidinone 2-pyrrolidineacetic acid 2R,3R-dihydroxybutyrate 2-stearoyl-GPE (18:0)* 3-(3-amino-3-carboxypropyl)uridine* 3-(3-hydroxyphenyl)propionate 3-(3-hydroxyphenyl)propionate sulfate 3,4-dihydroxybutyrate 3-(4-hydroxyphenyl)lactate 3-(4-hydroxyphenyl)propionate 3,5-dihydroxyphenylpropionate 3-amino-2-piperidone 3-dehydrocholate 3-dehydrodeoxycholate 3-dehydroshikimate 3-deoxyoctulosonate 3-formylindole 3-hydroxy-2-methylpyridine sulfate 3-hydroxy-3-methylglutarate 3-hydroxyadipate 3-hydroxybutyrate (BHBA) 3-hydroxydecanoate 3-hydroxydodecanedioate* 3-hydroxyhexanoate 3-hydroxyisobutyrate 3-hydroxyoctanoate 3-hydroxypalmitate 3-hydroxypyridine sulfate 3-hydroxysebacate 3-hydroxysuberate 3-indoleglyoxylic acid 3-indoxyl sulfate 3-ketosphinganine 3-methoxycatechol sulfate (2) 3-methyl-2-oxobutyrate 3-methyl-2-oxovalerate 3-methylcrotonylglycine 3-methylcytidine 3-phenylpropionate (hydrocinnamate) 3-sulfo-L-alanine 3-ureidopropionate 4-acetylphenol sulfate 4-cholesten-3-one 4-guanidinobutanoate 4-hydroxybenzoate 4-hydroxycinnamate 4-hydroxycinnamate sulfate 4-hydroxyhippurate 4-hydroxyphenylacetate 4-hydroxyphenylpyruvate 4-imidazoleacetate 4-methyl-2-oxopentanoate 4-methylcatechol sulfate 4-methylthio-2-oxobutanoate 4-vinylguaiacol glucuronide 4-vinylguaiacol sulfate 5-(2-Hydroxyethyl)-4-methylthiazole 5,6-dihydrothymine 5,6-dihydrouridine 5alpha-pregnan-3beta,20alpha-diol disulfate 5-aminovalerate 5-dodecenoylcarnitine (C12:1) 5-(galactosylhydroxy)-L-lysine 5-hydroxyindoleacetate 5-hydroxylysine 5-hydroxypicolinic acid 5-methyl-2'-deoxycytidine 5-methylcytidine 5-methylcytosine 5-methylthioadenosine (MTA) 5-methyluridine (ribothymidine) 5-oxoproline 6-hydroxydaidzein 6-oxopiperidine-2-carboxylate 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) 7-ketodeoxycholate 7-ketolithocholate 7-methylguanine 8-hydroxyoctanoate 9,10-DiHOME acetylagmatine acetylcarnitine (C2) aconitate [cis or trans] adenine adenosine adenosine 5'-monophosphate (AMP) adipate (C6-DC) adipoylcarnitine (C6-DC) afromosin agmatine alanine alanylleucine allantoic acid allantoin alpha-CEHC glucuronide* alpha-CEHC sulfate alpha-CMBHC glucuronide alpha-hydroxyisocaproate alpha-hydroxyisovalerate alpha-ketoglutarate alpha-tocopherol alpha-tocopherol acetate alpha-tocotrienol anthranilate apigenin apigenin glucuronide (2) apigenin sulfate (1) arabinose arabitol/xylitol arabonate/xylonate arachidate (20:0) arachidonate (20:4n6) arachidonoylcarnitine (C20:4) arachidoylcarnitine (C20)* argininate* arginine argininosuccinate ascorbic acid 2-sulfate ascorbic acid 3-sulfate* asparagine aspartate azelate (C9-DC) behenoyl sphingomyelin (d18:1/22:0)* benzoate beta-alanine beta-citrylglutamate beta-cryptoxanthin beta-guanidinopropanoate beta-hydroxyisovalerate beta-hydroxyisovaleroylcarnitine betaine beta-muricholate beta-sitosterol bilirubin degradation product, C16H18N2O5 (4)** bilirubin degradation product, C17H18N2O4 (1)** bilirubin degradation product, C17H18N2O4 (2)** bilirubin degradation product, C17H18N2O4 (3)** bilirubin degradation product, C17H20N2O5 (1)** bilirubin degradation product, C17H20N2O5 (2)** bilirubin (E,E)* bilirubin (Z,Z) biliverdin biochanin A biopterin branched chain 14:0 dicarboxylic acid** butyrate/isobutyrate (4:0) butyrylcarnitine (C4) butyrylglycine butyrylputrescine/isobutyrylputrescine cadaverine caffeic acid sulfate campesterol caprate (10:0) caproate (6:0) caprylate (8:0) carboxyethyl-GABA carboxymethylproline carnitine carotene diol (1) carotene diol (2) carotene diol (3) catechol sulfate ceramide (d18:1/14:0, d16:1/16:0)* ceramide (d18:1/17:0, d17:1/18:0)* ceramide (d18:1/20:0, d16:1/22:0, d20:1/18:0)* chenodeoxycholate chenodeoxycholic acid sulfate (1) chenodeoxycholic acid sulfate (3) chiro-inositol cholate cholate sulfate cholesterol cholesterol sulfate choline choline phosphate chrysoeriol (3'-O-methylluteolin) cinnamoylglycine cis-4-decenoate (10:1n6)* cis-4-decenoylcarnitine (C10:1) cis-urocanate citraconate/glutaconate citrate citrulline coumestrol creatine creatinine cyclo(his-phe) cyclo(his-pro) cyclo(his-pro) (D,L)* cyclo(leu-pro) cyclo(pro-hydroxypro)* cyclo(pro-sulfo-tyr)* cystathionine cysteine cysteine s-sulfate cysteine sulfinic acid cysteinylglycine cytidine cytidine 5'-monophosphate (5'-CMP) cytosine daidzein daidzein 7-O-glucuronide daidzein sulfate (1) daidzein sulfate (2) daidzin (daidzein 7-O-glucoside) dehydroabietic acid dehydrophytosphingosine* delta-tocopherol deoxycarnitine deoxycholate deoxycholic acid 3-sulfate deoxymugineic acid diacetylspermidine* diacylglycerol (16:1/18:2 [2], 16:0/18:3 [1])* diaminopimelate diethanolamine digalactosylglycerol* dihomo-linoleate (20:2n6) dihomo-linolenate (20:3n3 or n6) dihydrobiopterin dihydroferulate dihydroferulic acid sulfate dihydrokaempferol dihydroorotate DIMBOA dimethylarginine (SDMA + ADMA) dimethylglycine dimethylguanidino valeric acid (DMGV)* dimethyl sulfone diosmin (diosmetin 7-rutinoside) docosadienoate (22:2n6) docosahexaenoate (DHA; 22:6n3) docosapentaenoate (n3 DPA; 22:5n3) docosapentaenoate (n6 DPA; 22:5n6) dodecadienoate (12:2)* dodecanedioate (C12-DC) dodecenedioate (C12:1-DC)* D-urobilin ectoine eicosanoylsphingosine (d20:1)* eicosapentaenoate (EPA; 20:5n3) eicosenedioate (C20:1-DC)* eicosenoate (20:1) eicosenoylcarnitine (C20:1)* enterolactone equol equol sulfate ergothioneine erucate (22:1n9) erythritol erythronate* ferulate ferulic acid 4-sulfate feruloylputrescine feruloylquinate (1) feruloylquinate (2) feruloylquinate (3) feruloylquinate (4) feruloylquinate (5) ferulylglycine (1) ferulylglycine (2) Flavone derivative C26H28O14 (1)* Flavone derivative C26H28O14 (2)* Flavone derivative C26H28O14 (4)* Flavone derivative C26H28O14 (5)* Flavone derivative C26H28O14 (6)* Flavone derivative C26H28O14 (7)* formiminoglutamate formononetin fructose fructosyllysine fucosterol fumarate galactinol galactonate galactosylglycerol gamma-CEHC glucuronide* gamma-glutamyl-alpha-lysine gamma-glutamyl-epsilon-lysine gamma-glutamylglutamate gamma-glutamylglutamine gamma-glutamylglycine gamma-glutamylhistidine gamma-glutamylisoleucine* gamma-glutamylleucine gamma-glutamylmethionine gamma-glutamylphenylalanine gamma-glutamylserine gamma-glutamylthreonine gamma-glutamyltryptophan gamma-glutamyltyrosine gamma-glutamylvaline gamma-tocopherol/beta-tocopherol gamma-tocotrienol genistein genistein glucuronide* genistein sulfate* gentisate gluconate glucose glucuronate glutamate glutamate, gamma-methyl ester glutamine glutamine_degradant* glutaminylleucine glutarate (C5-DC) glutarylcarnitine (C5-DC) glycerate glycerol glycerol 3-phosphate glycerophosphoethanolamine glycerophosphoglycerol glycerophosphoinositol* glycerophosphorylcholine (GPC) glycerophosphoserine* glycine glycitein glycitein glucuronide (2)* glycitein sulfate (1) glycitein sulfate (2) glyco-beta-muricholate** glycolate (hydroxyacetate) glycosyl-N-palmitoyl-sphingosine (d18:1/16:0) glycylisoleucine glycylleucine glycylvaline guanidinoacetate guanine guanosine gulonate* harmane heme heneicosapentaenoate (21:5n3) heptadecasphingosine (d17:1) heptadecatrienoate (17:3)* heptanoate (7:0) hexadecadienoate (16:2n6) hexadecanedioate (C16-DC) hexadecasphingosine (d16:1)* hexadecatrienoate (16:3n3) hexadecenedioate (C16:1-DC)* hexanoylcarnitine (C6) hexanoylglycine hexanoyltaurine hippurate histamine histidine histidine betaine (hercynine)* histidylalanine homocitrulline homocysteine homoserine homostachydrine* hydantoin-5-propionate hydroxymethylpyrimidine hydroxypalmitoyl sphingomyelin (d18:1/16:0(OH))** hypotaurine hypoxanthine imidazole lactate imidazole propionate indole indole-3-carboxylate indoleacetate indolelactate inosine inositol 1-phosphate (I1P) inositol hexakisphosphate isobutyrylglycine isocitric lactone isoleucine isoleucylglycine isoleucylhydroxyproline* isopimaric acid isovalerate (i5:0) isovalerylcarnitine (C5) isovalerylglycine I-urobilinogen kynurenate kynurenine lactate lactobacillic acid lactobionate lanthionine laurylcarnitine (C12) leucine leucylalanine leucylglutamine* leucylglycine leucylhydroxyproline* linoleate (18:2n6) linolenate [alpha or gamma; (18:3n3 or 6)] linolenoylcarnitine (C18:3)* linolenoyl ethanolamide linolenoyl-linolenoyl-glycerol (18:3/18:3) [1]* linolenoyl-linolenoyl-glycerol (18:3/18:3) [2]* linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]* linoleoylcarnitine (C18:2)* linoleoylcholine* linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [1]* linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [2]* linoleoyl ethanolamide linoleoyl-linolenoyl-glycerol (18:2/18:3) [1]* linoleoyl-linolenoyl-glycerol (18:2/18:3) [2]* linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]* linoleoyl-linoleoyl-glycerol (18:2/18:2) [2]* lithocholate L-urobilin luteolin sulfate lysine lysylleucine lyxonate malate maleate malonate malonylcarnitine malonylgenistin maltol mannitol/sorbitol mannonate* mannose margaroylcarnitine (C17)* matairesinol methionine methionine sulfone methionine sulfoxide methylmalonate (MMA) methylphosphate methylsuccinate methylthioadenosine sulfoxide myo-inositol myristate (14:0) myristoleoylcarnitine (C14:1)* myristoylcarnitine (C14) N1-Methyl-2-pyridone-5-carboxamide N1-Methyl-4-pyridone-3-carboxamide N1-methyladenosine N1-methylguanosine N1-methylinosine N1,N10-dicoumaroylspermidine N1,N12-diacetylspermine (N(1) + N(8))-acetylspermidine N2-acetyllysine N-(2-hydroxypalmitoyl)-sphingosine (d18:1/16:0(2OH)) N2,N2-dimethylguanosine N2,N6-diacetyllysine N6-acetyllysine N6-carbamoylthreonyladenosine N6-carboxyethyllysine N6-carboxymethyllysine N6-formyllysine N6-methyladenosine N6-methyllysine N6,N6,N6-trimethyllysine N6-succinyladenosine N-acetyl-1-methylhistidine* N-acetyl-2-aminooctanoate* N-acetyl-3-methylhistidine* N-acetylalanine N-acetylarginine N-acetylaspartate (NAA) N-acetyl-aspartyl-glutamate (NAAG) N-acetyl-beta-alanine N-acetyl-beta-glucosaminylamine N-acetyl-cadaverine N-acetylcitrulline N-acetylcysteine N-acetylglucosamine 6-sulfate N-acetylglucosamine/N-acetylgalactosamine N-acetylglucosaminylasparagine N-acetylglutamate N-acetylglutamine N-acetylhistamine N-acetylhistidine N-acetylhomocitrulline N-acetylisoleucine N-acetyl-isoputreanine N-acetylleucine N-acetylmethionine N-acetylmethionine sulfoxide N-acetylmuramate N-acetylneuraminate N-acetylphenylalanine N-acetylproline N-acetylputrescine N-acetylpyrraline N-acetylserine N-acetyltaurine N-acetylthreonine N-acetyltyrosine N-acetylvaline N-alpha-acetylornithine naringenin naringenin 7-glucuronide narirutin (naringenin 7-O-rutinoside) N-butyryl-leucine N-butyryl-phenylalanine N-carbamoylalanine N-carbamoylputrescine N-carboxymethylalanine N-delta-acetylornithine N-formylanthranilic acid N-formylmethionine N-formylphenylalanine N-glycolylneuraminate nicotianamine nicotinamide nicotinamide N-oxide nicotinamide ribonucleotide (NMN) nicotinamide riboside nicotinate nicotinate ribonucleoside nicotinic acid mononucleotide (NaMN) nisinate (24:6n3) N-linoleoylglycine N-methyl-GABA N-methylproline N-monomethylarginine N,N-dimethyl-5-aminovalerate N,N-dimethylalanine N,N-dimethyl-pro-pro N,N-dimethylvaline N,N,N-trimethyl-5-aminovalerate N,N,N-trimethyl-alanylproline betaine (TMAP) nonadecanoate (19:0) N-palmitoylglycine N-palmitoyl-sphingadienine (d18:2/16:0)* N-palmitoyl-sphinganine (d18:0/16:0) N-palmitoyl-sphingosine (d18:1/16:0) N-stearoyl-sphinganine (d18:0/18:0)* N-stearoyl-sphingosine (d18:1/18:0)* N-succinyl-phenylalanine octadecadienedioate (C18:2-DC)* octadecanedioate (C18-DC) octadecanedioylcarnitine (C18-DC)* octadecenedioate (C18:1-DC) octadecenedioylcarnitine (C18:1-DC)* octanoylcarnitine (C8) oleanolate oleate/vaccenate (18:1) oleoylcarnitine (C18:1) oleoylcholine oleoyl ethanolamide oleoyl-linoleoyl-glycerol (18:1/18:2) [1] oleoyl-linoleoyl-glycerol (18:1/18:2) [2] oleoyl-oleoyl-glycerol (18:1/18:1) [2]* ornithine orotate orotidine O-sulfo-L-tyrosine o-Tyrosine oxalate (ethanedioate) oxindolylalanine palmitate (16:0) palmitoleate (16:1n7) palmitoleoylcarnitine (C16:1)* palmitoleoyl ethanolamide* palmitoylcarnitine (C16) palmitoylcholine palmitoyl dihydrosphingomyelin (d18:0/16:0)* palmitoyl ethanolamide palmitoyl-linolenoyl-glycerol (16:0/18:3) [2]* palmitoyl-linoleoyl-glycerol (16:0/18:2) [1]* palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]* palmitoyl-oleoyl-glycerol (16:0/18:1) [2]* palmitoyl sphingomyelin (d18:1/16:0) pantetheine pantoate pantothenate p-cresol sulfate pentadecanoate (15:0) pentose acid* phenethylamine phenol sulfate phenylacetate phenylacetylglycine phenylacetyltaurine phenylalanine phenylalanylalanine phenylalanylglycine phenyllactate (PLA) phenylpyruvate pheophorbide A pheophytin A phosphate p-hydroxybenzaldehyde phytosphingosine picolinate pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC) pinitol pinosylvin pinosylvin monomethylether pipecolate pregnenediol disulfate (C21H34O8S2)* pro-hydroxy-pro proline prolylglycine propionylcarnitine (C3) protoporphyrin IX pseudouridine putrescine pyridoxal pyridoxamine pyridoxate pyridoxine (Vitamin B6) pyrraline pyruvate quinate quinolinate (R)-3-hydroxybutyrylcarnitine raffinose resveratrol sulfate (1)* ribitol riboflavin (Vitamin B2) ribonate ribose ribulose/xylulose S-1-pyrroline-5-carboxylate (S)-3-hydroxybutyrylcarnitine S-(3-hydroxypropyl)mercapturic acid (HPMA) (S)-a-amino-omega-caprolactam sakuranetin salicylate S-carboxyethylcysteine sebacate (C10-DC) serine serotonin shikimate sinapate S-methylcysteine soyasaponin I soyasaponin II soyasaponin III spermidine spermine sphingadienine sphinganine sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)* sphingomyelin (d18:1/14:0, d16:1/16:0)* sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)* sphingomyelin (d18:1/24:1, d18:2/24:0)* sphingosine stachydrine stachyose stearidonate (18:4n3) stearoylcarnitine (C18) stearoyl ethanolamide stearoyl-linoleoyl-glycerol (18:0/18:2) [2]* stearoyl sphingomyelin (d18:1/18:0) stigmastadienone stigmasterol suberate (C8-DC) succinate succinoyltaurine succinylcarnitine (C4-DC) sucrose sulfate* syringic acid tartarate tartronate (hydroxymalonate) taurine tauro-beta-muricholate taurochenodeoxycholate taurochenodeoxycholic acid (7 or 27)-sulfate taurocholate taurocholenate sulfate* taurodeoxycholate tauroursodeoxycholate tauroursodeoxycholic acid sulfate (2) tetradecadienoate (14:2)* thiamin (Vitamin B1) thioproline threonate threonine threonylphenylalanine thymidine thymine trans-4-hydroxyproline trans-urocanate tricarballylate triethanolamine trigonelline (N'-methylnicotinate) trimethylamine N-oxide tryptamine tryptophan tryptophol tryptophylglycine tyramine tyrosine tyrosol tyrosylglycine undecanedioate (C11-DC) uracil urate urea uridine uridine-2',3'-cyclic monophosphate uridine 5'-monophosphate (UMP) ursodeoxycholate ursodeoxycholate sulfate (1) valerate (5:0) valine val-val-ala valylglutamine valylglycine valylleucine vanillactate vanillate vanillic acid glycine vanillic alcohol sulfate vanillin vanillin sulfate vitamin D3 sulfate xanthine xanthosine xanthurenate xylose METABOLITES_END #END