#METABOLOMICS WORKBENCH jravilap_20171003_103409_mwtab.txt DATATRACK_ID:1249 STUDY_ID:ST000880 ANALYSIS_ID:AN001434 PROJECT_ID:PR000610 VERSION 1 CREATED_ON October 25, 2017, 9:55 am #PROJECT PR:PROJECT_TITLE Diet, genetics and gut microbiome drive dynamic changes in plasma metabolites PR:PROJECT_TITLE [cecal] PR:PROJECT_TYPE Metabolite profiling of stool and cecal contents in mice of different genotypes, PR:PROJECT_TYPE vendors, diets, and antibiotic treatments. PR:PROJECT_SUMMARY Diet, genetics and the gut microbiome are determinants of metabolic status, in PR:PROJECT_SUMMARY part through production of metabolites by gut microbiota. To understand PR:PROJECT_SUMMARY mechanisms linking these factors, we performed LC-MS-based metabolomic analysis PR:PROJECT_SUMMARY of cecal contents and plasma from C57BL/6J, 129S1/SvImJ and 129S6/SvEvTac mice PR:PROJECT_SUMMARY on chow, high-fat diet (HFD), and HFD-treated with vancomycin or metronidazole. PR:PROJECT_SUMMARY Prediction of the functional metagenome of gut bacteria by PICRUSt analysis of PR:PROJECT_SUMMARY 16S sequences revealed dramatic differences in microbial metabolism. Cecal and PR:PROJECT_SUMMARY plasma metabolites showed multifold differences reflecting the combined and PR:PROJECT_SUMMARY integrated effects of diet, antibiotics, host background, and the gut PR:PROJECT_SUMMARY microbiome. Eighteen plasma metabolites correlated positively or negatively with PR:PROJECT_SUMMARY host insulin resistance across strains and diets. Over 1,000 PR:PROJECT_SUMMARY as-of-yet-unidentified metabolite peaks were also highly regulated by diet, PR:PROJECT_SUMMARY antibiotics and genetic background. Thus diet, host genetics and gut microbiota PR:PROJECT_SUMMARY interact to create unique responses in plasma metabolites, which can contribute PR:PROJECT_SUMMARY to regulation of metabolism and insulin resistance. PR:INSTITUTE Broad Institute of MIT and Harvard PR:DEPARTMENT Metabolomics Platform PR:LAST_NAME Avila PR:FIRST_NAME Julian PR:ADDRESS 415 Main Street, Rm 7175, Cambridge, MA, 02142, USA PR:EMAIL jravilap@broadinstitute.org PR:PHONE 6177148264 PR:CONTRIBUTORS Shiho Fujisaka, Julian Avila-Pacheco, Marion Soto, Aleksandar Kostic, Jonathan PR:CONTRIBUTORS M. Dreyfuss, Hui Pan, Siegfried Ussar, Emrah Altindis, Ning Li, Lynn Bry, Clary PR:CONTRIBUTORS B. Clish, and C. Ronald Kahn #STUDY ST:STUDY_TITLE Diet, genetics and gut microbiome drive dynamic changes in plasma metabolites ST:STUDY_TITLE [cecal] ST:STUDY_TYPE Cecal data ST:STUDY_SUMMARY C57BL/6J mice (B6) and 129S1 mice (129J) were purchased from Jackson Laboratory ST:STUDY_SUMMARY (Bar Harbor, ME) and 129S6 mice (129T) were purchased from Taconic Farms ST:STUDY_SUMMARY (Germantown, NY). Mice were maintained on normal chow containing 22% calories ST:STUDY_SUMMARY from fat, 23% from protein and 55% from carbohydrates (Mouse Diet 9F 5020, ST:STUDY_SUMMARY PharmaServ, Framingham, MA) or a high fat diet (Open Source Diet, D12492, ST:STUDY_SUMMARY Research Diets, New Brunswick, NJ) containing 60% calories from fat, 20% from ST:STUDY_SUMMARY protein and 20% from carbohydrates. For antibiotic treatment, 6-week old mice ST:STUDY_SUMMARY were treated with either placebo, vancomycin (1g/L) or metronidazole (1g/L) ST:STUDY_SUMMARY (Sigma-Aldrich, St. Louis, MO) in drinking water then started on HFD from age 7 ST:STUDY_SUMMARY to 11 weeks. The mice were fasted for 2 hours and anesthetized with isoflurane ST:STUDY_SUMMARY before collecting cecum and plasma. ST:INSTITUTE Broad Institute of MIT and Harvard ST:LAST_NAME Avila ST:FIRST_NAME Julian ST:ADDRESS 415 Main Street ST:EMAIL jravilap@broadinstitute.org ST:PHONE 617-714-8264 ST:NUM_GROUPS 12 ST:TOTAL_SUBJECTS 47 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 1_Chow_B6Jax Diet:Chow | Treatment:none | Strain:B6Jax Sample #=1; Analysis order=0010 SUBJECT_SAMPLE_FACTORS - 2_Chow_B6Jax Diet:Chow | Treatment:none | Strain:B6Jax Sample #=2; Analysis order=0031 SUBJECT_SAMPLE_FACTORS - 3_Chow_B6Jax Diet:Chow | Treatment:none | Strain:B6Jax Sample #=3; Analysis order=0005 SUBJECT_SAMPLE_FACTORS - 5_HFD Placebo_B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Sample #=5; Analysis order=0043 SUBJECT_SAMPLE_FACTORS - 6_HFD Placebo_B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Sample #=6; Analysis order=0024 SUBJECT_SAMPLE_FACTORS - 7_HFD Placebo_B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Sample #=7; Analysis order=0035 SUBJECT_SAMPLE_FACTORS - 8_HFD Placebo_B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Sample #=8; Analysis order=0018 SUBJECT_SAMPLE_FACTORS - 9_HFD Vancomycin_B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Sample #=9; Analysis order=0033 SUBJECT_SAMPLE_FACTORS - 10_HFD Vancomycin_B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Sample #=10; Analysis order=0002 SUBJECT_SAMPLE_FACTORS - 11_HFD Vancomycin_B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Sample #=11; Analysis order=0009 SUBJECT_SAMPLE_FACTORS - 12_HFD Vancomycin_B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Sample #=12; Analysis order=0001 SUBJECT_SAMPLE_FACTORS - 13_HFD Metronidazole_B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Sample #=13; Analysis order=0017 SUBJECT_SAMPLE_FACTORS - 14_HFD Metronidazole_B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Sample #=14; Analysis order=0037 SUBJECT_SAMPLE_FACTORS - 15_HFD Metronidazole_B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Sample #=15; Analysis order=0020 SUBJECT_SAMPLE_FACTORS - 16_HFD Metronidazole_B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Sample #=16; Analysis order=0013 SUBJECT_SAMPLE_FACTORS - 17_Chow_129Tac Diet:Chow | Treatment:none | Strain:129Tac Sample #=17; Analysis order=0040 SUBJECT_SAMPLE_FACTORS - 18_Chow_129Tac Diet:Chow | Treatment:none | Strain:129Tac Sample #=18; Analysis order=0038 SUBJECT_SAMPLE_FACTORS - 19_Chow_129Tac Diet:Chow | Treatment:none | Strain:129Tac Sample #=19; Analysis order=0028 SUBJECT_SAMPLE_FACTORS - 20_Chow_129Tac Diet:Chow | Treatment:none | Strain:129Tac Sample #=20; Analysis order=0027 SUBJECT_SAMPLE_FACTORS - 21_HFD Placebo_129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Sample #=21; Analysis order=0032 SUBJECT_SAMPLE_FACTORS - 22_HFD Placebo_129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Sample #=22; Analysis order=0036 SUBJECT_SAMPLE_FACTORS - 23_HFD Placebo_129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Sample #=23; Analysis order=0019 SUBJECT_SAMPLE_FACTORS - 24_HFD Placebo_129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Sample #=24; Analysis order=0029 SUBJECT_SAMPLE_FACTORS - 25_HFD Vancomycin_129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Sample #=25; Analysis order=0030 SUBJECT_SAMPLE_FACTORS - 26_HFD Vancomycin_129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Sample #=26; Analysis order=0047 SUBJECT_SAMPLE_FACTORS - 27_HFD Vancomycin_129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Sample #=27; Analysis order=0015 SUBJECT_SAMPLE_FACTORS - 28_HFD Vancomycin_129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Sample #=28; Analysis order=0026 SUBJECT_SAMPLE_FACTORS - 29_HFD Metronidazole_129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Sample #=29; Analysis order=0034 SUBJECT_SAMPLE_FACTORS - 30_HFD Metronidazole_129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Sample #=30; Analysis order=0041 SUBJECT_SAMPLE_FACTORS - 31_HFD Metronidazole_129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Sample #=31; Analysis order=0045 SUBJECT_SAMPLE_FACTORS - 32_HFD Metronidazole_129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Sample #=32; Analysis order=0046 SUBJECT_SAMPLE_FACTORS - 33_Chow_129Jax Diet:Chow | Treatment:none | Strain:129Jax Sample #=33; Analysis order=0007 SUBJECT_SAMPLE_FACTORS - 34_Chow_129Jax Diet:Chow | Treatment:none | Strain:129Jax Sample #=34; Analysis order=0039 SUBJECT_SAMPLE_FACTORS - 35_Chow_129Jax Diet:Chow | Treatment:none | Strain:129Jax Sample #=35; Analysis order=0042 SUBJECT_SAMPLE_FACTORS - 36_Chow_129Jax Diet:Chow | Treatment:none | Strain:129Jax Sample #=36; Analysis order=0016 SUBJECT_SAMPLE_FACTORS - 37_HFD Placebo_129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Sample #=37; Analysis order=0022 SUBJECT_SAMPLE_FACTORS - 38_HFD Placebo_129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Sample #=38; Analysis order=0012 SUBJECT_SAMPLE_FACTORS - 39_HFD Placebo_129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Sample #=39; Analysis order=0006 SUBJECT_SAMPLE_FACTORS - 40_HFD Placebo_129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Sample #=40; Analysis order=0004 SUBJECT_SAMPLE_FACTORS - 41_HFD Vancomycin_129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Sample #=41; Analysis order=0025 SUBJECT_SAMPLE_FACTORS - 42_HFD Vancomycin_129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Sample #=42; Analysis order=0044 SUBJECT_SAMPLE_FACTORS - 43_HFD Vancomycin_129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Sample #=43; Analysis order=0023 SUBJECT_SAMPLE_FACTORS - 44_HFD Vancomycin_129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Sample #=44; Analysis order=0003 SUBJECT_SAMPLE_FACTORS - 45_HFD Metronidazole_129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Sample #=45; Analysis order=0014 SUBJECT_SAMPLE_FACTORS - 46_HFD Metronidazole_129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Sample #=46; Analysis order=0011 SUBJECT_SAMPLE_FACTORS - 47_HFD Metronidazole_129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Sample #=47; Analysis order=0008 SUBJECT_SAMPLE_FACTORS - 48_HFD Metronidazole_129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Sample #=48; Analysis order=0021 #COLLECTION CO:COLLECTION_SUMMARY The mice were fasted for 2 hours and anesthetized with isoflurane before CO:COLLECTION_SUMMARY collecting cecum and plasma. CO:BLOOD_SERUM_OR_PLASMA Plasma #TREATMENT TR:TREATMENT_SUMMARY Mice were maintained on normal chow containing 22% calories from fat, 23% from TR:TREATMENT_SUMMARY protein and 55% from carbohydrates (Mouse Diet 9F 5020, PharmaServ, Framingham, TR:TREATMENT_SUMMARY MA) or a high fat diet (Open Source Diet, D12492, Research Diets, New Brunswick, TR:TREATMENT_SUMMARY NJ) containing 60% calories from fat, 20% from protein and 20% from TR:TREATMENT_SUMMARY carbohydrates. For antibiotic treatment, 6-week old mice were treated with TR:TREATMENT_SUMMARY either placebo, vancomycin (1g/L) or metronidazole (1g/L) (Sigma-Aldrich, St. TR:TREATMENT_SUMMARY Louis, MO) in drinking water then started on HFD from age 7 to 11 weeks. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Cecal contents were homogenized in 10 volumes (weight:volume) of H2O using a SP:SAMPLEPREP_SUMMARY bead beater HILIC-posLC-MS samples were prepared from cecal homogenates (10 μL) SP:SAMPLEPREP_SUMMARY via protein precipitation with the addition of nine volumes of 74.9:24.9:0.2 SP:SAMPLEPREP_SUMMARY v/v/v acetonitrile/methanol/formic acid containing stable isotope-labeled SP:SAMPLEPREP_SUMMARY internal standards (valine-d8, Isotec; and phenylalanine-d8, Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories; Andover, MA). The samples are centrifuged (10 min, 9,000 x g, SP:SAMPLEPREP_SUMMARY 4°C), and the supernatants were injected onto column. HILIC-neg:Cecal SP:SAMPLEPREP_SUMMARY homogenates (30μL) were extracted using 120 μL of 80% methanol (VWR) SP:SAMPLEPREP_SUMMARY containing 0.05 ng/μL inosine-15N4, 0.05 ng/μL thymine-d4, and 0.1 ng/μL SP:SAMPLEPREP_SUMMARY glycocholate-d4 as internal standards (Cambridge Isotope Laboratories). The SP:SAMPLEPREP_SUMMARY samples were centrifuged (10 min, 9,000 x g, 4ºC) and the supernatants (10 μL) SP:SAMPLEPREP_SUMMARY were injected onto column.. C18-neg: Cecal homogenates (30 μL) were extracted SP:SAMPLEPREP_SUMMARY using 90 μL of methanol containing PGE2-d4 as an internal standard (Cayman SP:SAMPLEPREP_SUMMARY Chemical Co.; Ann Arbor, MI) and centrifuged (10 min, 9,000 x g, 4°C). The SP:SAMPLEPREP_SUMMARY supernatants (10 μL) were injected onto column.. C8-pos: Lipids were extracted SP:SAMPLEPREP_SUMMARY from cecal homogenates (10 μL) using 190 μL of isopropanol containing SP:SAMPLEPREP_SUMMARY 1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine as an internal standard SP:SAMPLEPREP_SUMMARY (Avanti Polar Lipids; Alabaster, AL). After centrifugation (10 min, 9,000 x g, SP:SAMPLEPREP_SUMMARY ambient temperature), supernatants (10 μL) were injected directly onto column. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Phenomenex Luna NH2 (150 x 2.0mm) CH:SOLVENT_A 20 mM ammonium acetate and 20 mM ammonium hydroxide (Sigma-Aldrich) in water CH:SOLVENT_A (VWR) CH:SOLVENT_B 10 mM ammonium hydroxide in 75:25 v/v acetonitrile/methanol (VWR) #ANALYSIS AN:ANALYSIS_TYPE MS AN:OPERATOR_NAME Kerry Pierce #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples 1_Chow_B6Jax 2_Chow_B6Jax 3_Chow_B6Jax 5_HFD Placebo_B6Jax 6_HFD Placebo_B6Jax 7_HFD Placebo_B6Jax 8_HFD Placebo_B6Jax 9_HFD Vancomycin_B6Jax 10_HFD Vancomycin_B6Jax 11_HFD Vancomycin_B6Jax 12_HFD Vancomycin_B6Jax 13_HFD Metronidazole_B6Jax 14_HFD Metronidazole_B6Jax 15_HFD Metronidazole_B6Jax 16_HFD Metronidazole_B6Jax 17_Chow_129Tac 18_Chow_129Tac 19_Chow_129Tac 20_Chow_129Tac 21_HFD Placebo_129Tac 22_HFD Placebo_129Tac 23_HFD Placebo_129Tac 24_HFD Placebo_129Tac 25_HFD Vancomycin_129Tac 26_HFD Vancomycin_129Tac 27_HFD Vancomycin_129Tac 28_HFD Vancomycin_129Tac 29_HFD Metronidazole_129Tac 30_HFD Metronidazole_129Tac 31_HFD Metronidazole_129Tac 32_HFD Metronidazole_129Tac 33_Chow_129Jax 34_Chow_129Jax 35_Chow_129Jax 36_Chow_129Jax 37_HFD Placebo_129Jax 38_HFD Placebo_129Jax 39_HFD Placebo_129Jax 40_HFD Placebo_129Jax 41_HFD Vancomycin_129Jax 42_HFD Vancomycin_129Jax 43_HFD Vancomycin_129Jax 44_HFD Vancomycin_129Jax 45_HFD Metronidazole_129Jax 46_HFD Metronidazole_129Jax 47_HFD Metronidazole_129Jax 48_HFD Metronidazole_129Jax Factors Diet:Chow | Treatment:none | Strain:B6Jax Diet:Chow | Treatment:none | Strain:B6Jax Diet:Chow | Treatment:none | Strain:B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Diet:Chow | Treatment:none | Strain:129Tac Diet:Chow | Treatment:none | Strain:129Tac Diet:Chow | Treatment:none | Strain:129Tac Diet:Chow | Treatment:none | Strain:129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Diet:Chow | Treatment:none | Strain:129Jax Diet:Chow | Treatment:none | Strain:129Jax Diet:Chow | Treatment:none | Strain:129Jax Diet:Chow | Treatment:none | Strain:129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax thymine-d4 (Internal standard) 1067638 1183791 1099942 1653715 1255461 1367418 1352072 1625206 1216932 1291795 1161956 1386571 1645305 1436253 1382841 1520069 1484321 1288053 1177511 1698237 1431558 1269145 1334463 1637131 1886288 1330794 1375264 1641972 1558668 1791657 1959365 1160074 1526675 1472560 1136475 1155797 1148498 1122331 1090961 1281208 1866315 1320267 1229826 1279433 1676911 1233116 1286901 inosine-15N4 (Internal standard) 827952 615573 772733 1454568 956440 1154144 1281076 1354197 1360330 1425212 1340293 1351950 1723403 1391287 1411387 1667341 1095444 1159722 892561 1401330 1459676 1366583 903978 1357769 1896601 1404057 1434895 1543468 1486331 1748333 1701015 1027839 981427 1020267 901812 910183 849307 950332 817716 1283559 1698820 1436142 1455293 1288365 1627351 1312710 1322086 glycocholate-d4 (Internal standard) 213988 212637 194820 293210 214640 235047 209421 209648 212942 197668 208710 202174 245279 215898 192142 264634 277835 217226 208478 234500 227314 225227 229530 162404 260338 198139 190840 213866 225224 245470 273084 204332 282196 281563 211661 193826 200873 196410 178830 195524 235043 205084 172868 185693 267228 203337 192615 Aminoadipic acid 78095 62775 93468 140130 74332 60691 48177 32404 17693 19901 25011 46232 33666 24309 45059 56486 51857 45557 69663 12189 47134 17287 31443 13179 22362 30301 12956 14862 41592 11870 76925 74971 67034 49197 110434 69203 63986 50255 16422 44537 26627 14774 17008 2-hydroxyglutaric acid 3524250 3516303 3673641 1521112 1256332 551341 347397 30094 34765 18053 28078 39958 48996 31618 22750 452264 1612498 1010136 1922390 162799 334951 321833 1255680 117420 133160 80309 76770 86959 91894 461244 559290 1213334 2083145 3613136 3029883 632317 1490369 544535 817430 22972 25481 29361 13027 75758 64117 98374 70936 3-hydroxybenzoate 3021546 1416246 2170088 8954898 3524432 3576508 4201746 2116189 1207877 2014705 1670520 107451 72643 115964 702923 2764922 1480770 1614899 379248 768097 1091711 3151638 1738401 3049012 1947635 1473792 482438 91443 239186 182799 1589413 2994298 3492068 1601942 2985823 4085365 4849292 7796999 939322 1441163 1242242 1033619 116616 94910 72253 113878 3-hydroxykynurenate 7443 1672 5573 2447 1855 2260 4088 3513 1843 7062 12224 4127 4732 4088 3716 3692 3469 2229 3-methyladipate-pimelate 104481 73544 63641 35713 24539 25063 30835 13834 14078 11962 12740 7057 14721 17677 15315 55808 58216 69212 66200 18341 17190 17055 17662 19906 18219 17311 11682 10721 11174 27035 22849 55932 67391 66156 52140 34031 25384 25504 43609 9917 13497 9844 8027 17625 14080 12150 13446 4-Hydroxybenzaldehyde 465478 457800 534243 191152 2060454 203267 129880 555192 881185 427915 527904 201687 316640 104290 159751 606800 855701 784638 667754 375498 466274 659033 702072 208905 387017 137437 160761 203221 324748 284462 359755 775848 1267245 3116472 820465 350132 429813 436802 508325 225327 571501 285528 203146 228029 259887 130503 144966 4-Hydroxyphenylpyruvic acid 104697 79516 132045 122523 60493 21862 151405 59290 87899 56667 182545 107305 134910 488013 71289 68903 107475 45767 123096 4-Pyridoxic acid 14062291 13538668 17478502 7172825 3251421 3426755 3406083 2121420 2964663 2944605 2036971 2193978 2577040 2405053 1870967 10362093 13743949 11844199 11588822 3926055 3951078 1759055 2305985 2639154 5816809 3958240 2922224 3389575 3519846 4134224 2168361 12969177 16736176 15471497 11856969 7607158 5541306 4502781 2582703 1321496 3036904 3912820 2605474 5057946 6418919 1145243 2816028 Trans-Aconitic acid 11334 5476 8769 6414 Adenine 305578 1145814 489672 337699 311963 258912 113972 105010 102459 135777 104334 595711 1080950 256779 1174220 161847 783240 466040 1431537 181492 148883 142077 586949 146862 228477 110355 114082 138473 77750 376459 742172 537412 757672 1627834 498404 346249 392269 282490 455620 188646 259929 240441 144464 851252 478278 478714 319761 Adipic acid 69380 26693 51590 47467 28127 35253 28684 26331 25663 31705 25491 26235 28527 25538 48820 34230 32817 44173 25086 30942 35949 36972 37505 32643 32264 38576 25504 28570 47821 48370 58708 66043 56393 34891 34805 26883 33334 35763 37429 25410 31877 37766 23983 ADP 31082 18289 2044 3717 8891 13982 20413 12377 10035 5018 18963 Glycerol 3-phosphate 1411705 679609 872083 6541 173871 69868 6039 8627 6987 10554 105374 281962 342107 591292 163788 34416 6676 96833 14025 8128 4693 126445 305453 270730 500990 547781 823983 205158 157161 62715 276515 43059 29743 27885 14307 67774 127876 76312 224455 Alpha-hydoxy butyric acid 44908 40598 34289 54666 41869 35455 37501 47088 28917 51861 52237 19266 24466 23607 21092 79461 32638 52416 67463 30461 31964 19707 20724 35050 42676 51921 32191 101918 77741 217928 218434 39269 58342 51059 33580 19291 47844 26888 36999 43178 33912 36584 48539 27877 47484 33601 35825 Oxoglutaric acid 814022 762026 1407707 854176 682865 334923 780991 221539 251013 925301 835290 944493 2901671 785989 277631 743128 316296 822786 AMP 136882 106172 64145 22168 60793 49519 74613 44921 83425 70407 97218 14721 beta-hydroxybutyric acid 27150 31574 43976 20912 17370 15165 272527 184578 237866 324415 49854 32728 57877 77631 98844 71855 54866 123941 9387 17883 21337 30906 117947 216766 361580 192318 152023 202194 458208 461639 80514 140530 144738 53107 30822 56807 27840 74839 181923 468835 281111 820085 295652 874977 266378 656870 3',5' cyclic AMP 4458 5585 4081 3913 3543 9453 13200 14020 11522 4997 1459 8177 9477 8183 Chenodeoxycholic Acid 21247444 35570637 12402605 68374269 36600131 43442636 73392770 529128 674490 697418 377452 61811549 46148777 24791442 22406023 59459695 59477135 48005569 10760511 192878 510775 266291 18597414 55082714 55163516 35891713 15251343 13529906 17148444 29261413 Cholic acid 271845 331438 297710 3201471 1229208 1437553 5968466 281891 140875 397851 175046 11030815 447021 237617 184290 5566544 1323878 1098543 232466 5761 2788 2787 265923 117630 329656 974323 1279110 1073461 505264 331715 2593584 233411 906617 986343 152963 125420 119868 146814 Citric acid 1436262 1187319 1040123 592294 177820 582742 115087 1731276 1046720 583832 1064733 176172 203913 153708 245026 801305 501335 253434 484449 205965 675373 48645 161791 248551 335581 128652 235986 180829 246496 203645 237116 1092147 1269870 1558390 569408 274740 190832 192823 264885 697031 815871 737015 1423860 159411 114447 121545 158033 CMP 130056 162775 108674 18598 10439 49325 71334 67849 115605 19953 7263 17230 15134 35900 99089 142725 105851 172314 34825 23324 13433 34600 9435 3576 5753 13098 27071 19112 21968 Cystathionine 8108 8912 14646 5412 7382 23444 20512 12777 4722 9106 6229 5110 11716 29635 12765 22260 8372 3104 2541 7802 8634 6393 17977 15468 6176 11269 5431 13250 21460 8764 8981 5726 2734 9739 4229 Cytidine 1444151 1978043 1725877 2482862 1999421 1387821 1463237 6972725 3307836 3957278 5048502 106944 158329 94976 121346 2017346 1577405 1318242 1089935 742024 895690 889538 2054770 193492 244721 377607 347636 70048 67114 52946 68937 1920251 3304446 2494481 2304459 1349848 1277193 1002309 1136336 2110852 3083809 2441892 1429419 93620 226787 85143 150150 dCMP 257768 429899 358746 11669 206641 119689 15187 21712 1960 6419 6883 5947 6661 19943 4436 150144 353140 120709 346090 6475 10197 5520 196963 82596 8676 190120 27482 16911 4127 179905 354231 327450 455822 488328 448551 235148 219705 170168 423635 82285 34079 44259 27485 119711 178342 142389 317371 dTMP 59237 168187 33842 27606 28972 25224 21501 18612 33199 20284 74832 12389 17328 10461 19170 12674 14457 12456 18457 23220 22557 126948 105405 76396 246567 22802 20864 19443 21878 7675 Erythrose 4-phosphate 45101 7886 8745 21669 54777 313395 631250 11527 127073 98926 109367 787850 FMN 10592 8548 14680 1672 4282 5938 11148 3159 8362 6876 12338 22113 Folic acid 10035 9286 6821 6864 8646 7266 3439 15051 9991 4930 7805 15484 4441 5389 12432 7990 12794 Hexose 24499293 17484402 15341534 12364891 6226275 6094334 8248392 1981067 649655 735669 754762 374743 768434 423916 522588 22482859 25779035 22611492 28347879 6583567 5943925 5943519 14959642 1349901 1127358 1251961 1160977 425284 471517 1246733 705902 20873979 21007342 28660153 24418515 18888000 12286357 6603039 8396935 805501 1169920 820763 594850 1592600 600351 442062 325132 fumarate/maleate 762691 1418061 709033 172290 109301 89691 55550 166823 98823 84797 221228 126701 150516 108368 83514 415433 1196256 412133 652649 78739 69620 270023 109148 115158 156993 132159 65283 311282 419789 453348 1134424 863402 291334 93209 101819 126145 108701 146485 89620 78469 89895 70824 113642 Gentisic acid 897953 658336 639053 26799 4882 13857 6505 15795 4088 5017 862567 551900 968992 762017 7247 11521 132093 18627 2785 6318 8920 2964 13008 19330 46828 13937 591625 619851 933628 747874 20250 10225 9877 13752 3717 5181 10964 6688 Glucuronic acid 779966 419388 597039 224122 427592 242697 144944 9094681 7294507 9906641 8864821 865817 1054569 879090 855810 882213 889347 843717 796391 138274 258404 123455 264934 1805880 2526361 1480851 1769995 1580184 1107707 3373443 2068729 843572 742305 646088 703160 323938 336595 241062 526466 10847304 12800107 8562530 7812872 1084793 1211519 905643 948673 Glycocholic Acid 10632 27631 17343 262100 110956 150869 534915 67107 48610 33485 56866 48761 39983 46792 49373 348778 92449 41020 46641 270728 110137 54318 21676 29949 30525 17976 25978 21159 19003 19946 25350 36808 59952 57602 26043 73304 35738 54278 115810 26020 30139 15275 12740 29924 17437 29480 18196 Guanine 821361 1469162 813123 1319575 624224 787825 386251 684818 349630 461419 576574 781485 159132 286611 1109589 1608577 816168 845024 1191323 442676 635420 517381 669582 80242 117733 184785 103509 34031 30665 111592 145829 1026204 856850 695897 787671 1363878 623792 530278 515653 525977 479722 417245 306806 1017302 902314 597129 477822 Guanosine 6799649 3648111 5705363 2852971 1473583 1048358 935313 22459548 12927244 17201275 20680193 769428 875051 683557 583151 2986504 987024 2776826 1019542 1000732 1081841 1305506 1129014 408884 410722 850779 1290648 358002 304768 235197 164369 5110318 4303190 3958624 7165515 1689023 2331227 1493778 1296373 10496089 14111299 11767153 7841359 910962 855597 672824 457348 Fructose-6-phosphate 1760396 537188 1520254 153984 16727 50360 290929 71886 88718 74827 118669 584214 22943 113345 36539 415549 2399336 10531691 21858470 187785 45908 194754 418406 250842 28397 39885 60362 5191352 3504059 4853920 26622727 67798 90352 88018 15508 47507 76228 102154 107198 39155 hydroxyphenylacetate 36916 29497 43508 27073 17256 17097 10185 3730 6190 1305 4154 4707 4083 9139 2969 28269 36511 22676 18025 31176 89073 28618 15893 7054 9477 7637 4922 10494 8520 22233 5840 44969 29322 29224 22010 180403 33634 83506 18082 7977 4044 1549 12855 50156 7505 13399 Hypoxanthine 44078498 57138299 45919310 27645415 21360940 19615408 15914043 1846438 617827 998772 1101716 2425303 6358783 2692581 2596782 21525252 52423452 41712553 59429685 6663862 9844964 13974996 36850324 1742161 1278277 2213903 1022584 1005125 294505 3395739 4296587 28449862 55286171 61330710 41621984 24487374 31697282 18116480 31147667 1715439 1693870 1650247 1106192 3505359 6482719 3994427 4730298 Indoxyl sulfate 100585 99997 115704 77620 101031 100326 139085 106745 383642 213011 3537704 3556959 7469345 5132756 3602870 5251324 6211275 4903848 2513647 35664 5697869 1249161 701360 30295 3004545 5590044 4090145 4147957 8641012 8859596 1980020 3334327 Inosine 69077607 28237890 62937215 8285567 4528826 3459512 5470936 22457447 14715675 18534712 21622779 4253759 5458530 3966104 3469049 10638884 5925953 31924230 8687608 4609812 5295863 8690745 7110430 1748080 1992272 2542321 4722992 2261933 2177799 792772 128562 32146448 45217479 49962535 70718449 6893037 11890635 7439264 8256516 13598019 19255437 14366243 10032503 2934150 2268679 2120219 1234201 Isocitric acid 29713 22675 23324 15368 4411 5608 6441 151318 61366 53989 68147 27192 36981 38747 54980 81806 24596 9130 16249 10059 61565 5180 51119 99398 32836 34981 67307 83794 74490 113771 24552 17998 44950 16275 13073 9478 8455 6201 61563 71648 100020 130058 98067 56307 32425 24554 Kynurenine 2415 1487 6852 7061 14671 7433 3504 4459 3717 7252 3726 2973 2787 10072 5230 3344 3903 3897 2416 6318 2412 3318 7752 4089 7439 5947 5203 5761 5202 4089 5947 12076 8920 3703 7057 4821 2600 3537 Lactic acid 1773395 1813554 1474247 1950218 1315620 1342391 1612816 6915498 3622044 4362963 5807315 2963272 2801092 2295729 1512196 13164183 622667 450976 723415 1411145 1592400 1302792 752458 1768545 2021364 1193175 1668150 5091527 3313683 5184671 2538714 1098990 3128513 1073254 725801 1363364 2188971 1493167 2335865 4863078 4290703 3727610 3609100 3967403 5473359 4201587 3058403 Lactose 2406677 2552890 1875846 384391 182733 200828 244009 2623190 1761204 2098859 2069459 221971 201838 211320 296736 4614199 2755621 2754830 5631935 230906 249187 204916 248843 467746 484488 362211 321543 186412 184277 372650 269589 3235061 3245758 2463315 2405700 291389 261306 168882 193515 2132243 2462700 2049399 1551646 273257 317413 276070 209903 Lithocholic acid 2857421 4300626 2396077 5810220 3114159 4803006 2320008 2184242 4649643 2403910 3018142 1539885 1498112 1417247 2031873 5050436 6011685 2640994 1591414 Malic acid 2727677 5196027 2335050 466645 389243 297699 99711 510716 250426 277088 520898 125142 193818 174125 102654 1599608 4859122 1615467 2824712 51039 107639 119459 1081404 267171 138894 580011 127433 48020 69083 466171 1282136 1589576 4787805 3088819 922948 248639 336219 86508 456933 339908 410426 202937 133774 115824 171146 99777 274225 NAD+ 23974 6875 12822 6689 7989 4274 7991 2973 4460 1672 6318 16354 5203 4646 2409 8176 3531 7247 Nicotinic acid 7860426 8506444 9513027 3653136 2985331 3100132 1397384 314453 205958 263817 256354 461230 648938 909402 397279 2463246 10210078 6833805 9651861 833936 1251284 2063679 5597047 499194 437312 550937 299486 1002366 502060 1628948 1502253 3904765 7883793 10615502 9163742 2887060 5026840 2565816 4530385 427125 653620 444274 512455 1011275 2640447 1023986 1629068 nicotinic acid mononucleotide 613064 537864 262013 356399 349400 316047 467029 Orotic acid 706266 520569 587454 533688 13385 257663 41816 779220 877096 947079 700004 140448 131907 70098 143648 162335 538849 244190 550979 13209 23419 18444 43990 164801 878434 386778 263259 436541 542807 325096 341996 207106 336982 372832 278205 78156 96507 15858 40738 220428 279353 261190 318827 665754 16438 151727 6166 Oxalic acid 179207 393020 173516 221180 342328 198236 132204 101634 103524 81071 86525 74837 74551 78219 81127 185112 315017 128354 253527 76663 105841 72727 290387 128039 148188 198369 187610 98838 128462 159023 464585 154630 485124 451174 188142 507231 292999 188984 312572 70628 103387 63561 94410 73120 88360 72312 193565 Pantothenic acid 5524549 8415926 5247418 3797068 2324651 2566462 1123192 393221 230558 292136 383752 341737 403397 383944 213862 2912667 6710384 3022179 2155755 759598 911831 1472312 4625488 502868 482050 658339 278567 284472 191964 655641 602918 1092467 2544255 5187807 1453348 1951187 1364388 941126 1509085 206218 428902 186908 93653 532590 550143 541600 322231 pentose monophosphate 516261 217894 526523 38985 103595 160692 203419 215486 430572 876744 16673 phosphotyrosine 4642 5761 9420 14805 16893 2925 4525 3717 3197 Propionic acid 9171 3591 5232 4518 4088 2230 2573 3870 3694 7921 3902 1737 6690 3888 4822 6689 5254 3137 7269 2752 3328 2973 2787 1836 3351 Quinolinic acid 406540 964596 286795 328414 129569 87091 90534 130752 81604 136023 64061 85196 72996 99193 64438 386673 191462 281889 345974 98184 221672 68672 82579 155302 241274 283759 122621 97269 130774 239140 176419 165322 161777 109881 107316 375223 153026 103942 75106 230651 233425 284848 169781 358082 276870 85396 166658 Sorbitol 2782766 3649498 2736554 690311 378607 365804 346521 10997764 4297554 4875218 6166678 595401 701234 777535 1440248 1381278 3662769 2061906 8935229 264421 257229 342981 691754 382833 403839 294879 517047 396537 389307 722822 461985 1966341 2713516 4746239 3445433 891456 874622 520810 671275 8855289 16989956 15418007 10674282 1893536 1529568 543087 674490 Succinic acid 12592183 12457043 11942017 8575224 5533523 5923447 5925618 726579 816036 673121 854472 4570535 4073676 4993972 5714556 30599625 10833321 15959834 20611783 3201785 5041334 2010075 4612547 9264569 10115737 6684116 5386090 7911766 7684486 13965899 14049962 5855369 6084587 9559543 5420292 5989289 8329193 5398005 11131838 942469 1292662 831346 775359 6936110 10424430 8434366 10451265 Sucrose 1308820 1252590 1148449 877997 510846 616157 563945 2330834 1540931 1616650 1837774 546721 633068 464317 1402778 3011376 1621393 1694519 2862438 626884 592782 739847 839089 860769 1019312 931202 1365300 618648 642346 1419327 820793 7139606 1941665 1910816 1701405 771471 725324 423315 673679 2803716 2899885 2162616 1475080 1225155 685348 747026 575268 Taurocholic acid 932804 391006 523729 134472292 10788782 65576334 91012286 118693746 105194294 76787634 106578584 122504713 105501169 108342782 104519183 42898235 3403394 2162726 1367720 93896385 58739877 65418096 13623874 142536462 140846105 65891517 118408573 121978694 130250576 138699812 95326825 30060470 21060267 8377343 5089440 139604866 9238100 120358217 69656357 117937501 135305105 76909688 40026948 123725233 66483076 108429739 130369602 taurodeoxycholate-taurochenodeoxycholate 164085 81899 67438 25995471 1561445 7118894 18647286 4567170 3696447 1843667 3066607 5951323 3841264 4650429 5121225 2742103 333274 347904 253992 14098549 10576214 9492587 1223977 5768992 4042757 1351125 3633819 3855256 5078470 4536860 3246882 3433917 3067002 1328157 1447920 10277821 1303376 6006479 7462234 2408348 4842585 1446847 1030032 3307733 1386942 3097352 4002430 Thymine 3785512 5327418 3741690 1946658 2108073 1582949 1189387 2714931 1472091 1805206 1876629 615993 558782 443427 370364 2139805 3734410 2490896 3001930 879095 1222786 1038118 3361463 422026 657998 640977 529339 565266 569775 587179 784275 1269032 3897433 6275829 1939567 2538744 2580069 1254459 1946487 1716227 1847344 1384685 773852 577738 1042242 582348 711440 Uracil 34319197 41897063 32849838 18414646 16559150 13441429 11007956 4273354 1928144 3254383 4170889 2771073 2179064 1422877 1170420 11960914 32532922 21539186 29731628 5287281 6697517 10477406 27732793 3405286 4426764 4503274 4178561 2384045 1723556 3713029 7012391 12874211 42278609 45313561 25352452 16529054 22104331 10436801 16869732 4427972 5485495 3501498 2227510 4609372 5618997 3670013 3179972 Uric acid 935169 450942 693063 361260 11186 213086 208468 1230568 823698 1382558 1319872 1679020 1593009 1357777 1367585 232742 318564 137001 140546 116856 161444 258793 346860 92170 226081 88323 164774 229943 252017 139175 80541 186190 390677 530930 119347 67846 224025 142324 191530 579188 744579 629329 563255 1060665 1537993 1338949 1252335 Uridine 15037449 10520661 11304340 8126358 2578054 2286127 4934980 27623650 15041096 21087752 19889647 2644043 3246111 3131221 1913594 9563441 2748232 7478697 3560500 3927188 5565957 3460388 2994369 951930 2084751 1257678 2219860 2146256 1729591 1463040 913719 8375412 11629344 11668406 14905196 5643811 4172104 3488720 4539066 6688772 11076400 7063926 4541874 2003310 2931732 2542520 2761076 Xanthine 12885381 13581612 12598710 3302694 4316565 3086978 1865181 1222973 684492 1021262 782012 2257369 5274801 1770706 3154220 2906379 9795364 4369290 6860619 741476 1326688 1812224 6642021 160067 148848 192729 108123 141030 45357 362014 542788 2631984 8996995 16146804 5279127 1910674 3902059 1454999 3339195 1030612 1233221 1293534 726855 1571493 2209940 2293773 996769 Xanthurenic acid 129778 73298 225292 2390684 432907 666982 1469054 702747 377794 558653 366885 590181 666421 943731 522700 560685 65560 76147 104401 416638 3185018 454228 171266 719331 1175452 1643514 581342 1320951 1001171 1994081 482578 161166 59385 246848 31414 16315450 6252894 1169631 840359 354432 385265 366683 278838 3379598 3862777 421031 1915745 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time quantified m/z PubChem ID KEGG ID HMDB ID Study Metabolite Name Study identifier thymine-d4 (Internal standard) 1.35 129.0608 Internal Standard thymine-d4 m40 inosine-15N4 (Internal standard) 3.35 271.0616 Internal Standard inosine-15N4 m41 glycocholate-d4 (Internal standard) 3.9 468.3269 Internal Standard glycocholate-d4 m42 Aminoadipic acid 5.25 160.0615 100205 HMDB00510 2-aminoadipate m43 2-hydroxyglutaric acid 7 147.0299 10298496 C03196 HMDB00694 2-hydroxyglutarate m44 3-hydroxybenzoate 4.6 137.0244 103130554 C00587 HMDB02466 3-hydroxybenzoate m45 3-hydroxykynurenate 3.9 223.0724 103123480 C02794 HMDB00732 3-hydroxykynurenate m46 3-methyladipate-pimelate 6.75 159.0663 114828295 HMDB00555 3-methyladipate-pimelate m47 4-Hydroxybenzaldehyde 2.45 121.0295 103176078 C00633 HMDB11718 4-hydroxybenzaldehyde m48 4-Hydroxyphenylpyruvic acid 4.65 179.035 103072872 C01179 HMDB00707 4-hydroxyphenylpyruvate m49 4-Pyridoxic acid 3.65 182.0459 103130520 C00847 HMDB00017 4-pyridoxate m50 Trans-Aconitic acid 9.1 173.0092 103129295 C00417 HMDB00072 aconitate m51 Adenine 2.25 134.0472 103023075 C00147 HMDB00034 adenine m52 Adipic acid 6.8 145.0506 103336031 C06104 HMDB00448 adipate m53 ADP 9.75 426.0221 103023887 C00008 HMDB01341 ADP m54 Glycerol 3-phosphate 7.25 171.0064 10298225 C00093 HMDB00126 alpha-glycerophosphate m55 Alpha-hydoxy butyric acid 3.6 103.0401 103701663 HMDB00008 alpha-hydroxybutyrate m56 Oxoglutaric acid 7.35 145.0142 103023142 C00026 HMDB00208 alpha-ketoglutarate m57 AMP 7.65 346.0558 103059162 C00020 HMDB00045 AMP m58 beta-hydroxybutyric acid 3.85 103.0401 10225205 C01089 HMDB00011 beta-hydroxybutyrate m59 3',5' cyclic AMP 4.7 328.0452 103024045 C00575 HMDB00058 cAMP m60 Chenodeoxycholic Acid 4 391.2854 103578732 C04483 HMDB00626 chenodeoxycholate/deoxycholate m61 Cholic acid 4.05 407.2803 103051112 C00695 HMDB00619 cholate m62 Citric acid 9 191.0197 103023185 C00158 HMDB00094 citrate m63 CMP 7.45 322.0446 10317158 C00055 HMDB00095 CMP m64 Cystathionine 5.35 221.0602 10298271 C02291 HMDB00099 cystathionine m65 Cytidine 2.2 242.0782 103313321 C00475 HMDB00089 cytidine m66 dCMP 7.4 306.0497 10318457 C00239 HMDB01202 dCMP m67 dTMP 7.35 321.0493 103146441 C00364 HMDB01227 dTMP m68 Erythrose 4-phosphate 6.75 199.0013 10240033 C00279 HMDB01321 erythrose-4-phosphate m69 FMN 7.45 455.0973 104234359 C00061 HMDB01520 FMN m70 Folic acid 10.15 440.1324 10318222 C00504 HMDB00121 folate m71 Hexose 1.85 179.0561 103825436 C00031 HMDB00122 fructose/glucose/galactose m72 fumarate/maleate 7.05 115.0037 10299610 C00122 HMDB00134 fumarate/maleate m73 Gentisic acid 4.6 153.0193 101400 C00628 HMDB00152 gentisate m74 Glucuronic acid 5 193.0354 10299584 HMDB00127 glucuronate m75 Glycocholic Acid 3.9 464.3018 126523032 HMDB00138 glycocholate m76 Guanine 2.8 150.0421 103022865 C00242 HMDB00132 guanine m77 Guanosine 3 282.0844 10318628 C00387 HMDB00133 guanosine m78 Fructose-6-phosphate 7.3 259.0224 103823557 HMDB00124 hexose monophosphate m79 hydroxyphenylacetate 3.75 151.0401 103724194 C00642 HMDB00020 hydroxyphenylacetate m80 Hypoxanthine 3.4 135.0312 103503976 C00262 HMDB00157 hypoxanthine m81 Indoxyl sulfate 3.8 212.0023 103852283 HMDB00682 indoxylsulfate m82 Inosine 3.35 267.0735 10318627 C00294 HMDB00195 inosine m83 Isocitric acid 9.5 191.0197 103685629 C00311 HMDB00193 isocitrate m84 Kynurenine 3.15 207.0775 103158284 C00328 HMDB00684 kynurenine m85 Lactic acid 3.85 89.0244 103304458 C00186 HMDB00190 lactate m86 Lactose 2.45 341.1089 10220749 HMDB00186 lactose m87 Lithocholic acid 3.8 375.2905 126523551 HMDB00761 lithocholate m88 Malic acid 6.95 133.0142 10318483 C00149 HMDB00156 malate m89 NAD+ 5.05 662.1024 103022874 C00003 HMDB00902 NAD m90 Nicotinic acid 4.05 122.0248 103179145 C00253 HMDB01488 nicotinate m91 nicotinic acid mononucleotide 6.85 334.0344 126523828 HMDB01132 nicotinic acid mononucleotide m92 Orotic acid 4.5 155.0098 103059174 C00295 HMDB00226 orotate m93 Oxalic acid 7.4 88.988 103393333 C00209 HMDB02329 oxalate m94 Pantothenic acid 3.9 218.1034 103831574 HMDB00210 pantothenate m95 pentose monophosphate 7.25 229.0119 10298228 C00117 HMDB01548 pentose monophosphate m96 phosphotyrosine 8.15 260.0329 103201939 C06501 HMDB06049 phosphotyrosine m97 Propionic acid 3.9 73.0295 103176199 C00163 HMDB00237 propionate m98 Quinolinic acid 7.45 166.0146 103193195 C03722 HMDB00232 quinolinate m99 Sorbitol 2 181.0718 103645654 C00794 HMDB00247 sorbitol m100 Succinic acid 6.9 117.0193 103024111 C00042 HMDB00254 succinate m101 Sucrose 2.45 341.1089 103557064 C00089 HMDB00258 sucrose m102 Taurocholic acid 3.5 514.2844 126522968 HMDB00036 taurocholate m103 taurodeoxycholate-taurochenodeoxycholate 3.4 498.2895 103579024 HMDB00896 taurodeoxycholate-taurochenodeoxycholate m104 Thymine 1.35 125.0357 103263715 C00178 HMDB00262 thymine m105 Uracil 1.5 111.02 102851504 C00106 HMDB00300 uracil m106 Uric acid 5.25 167.0211 103023909 C00366 HMDB00289 urate m107 Uridine 1.75 243.0623 103313732 C00299 HMDB00296 uridine m108 Xanthine 4.95 151.0261 103503924 C00385 HMDB00292 xanthine m109 Xanthurenic acid 8.3 204.0302 103272102 C02470 HMDB00881 xanthurenate m110 METABOLITES_END #END