#METABOLOMICS WORKBENCH jravilap_20171002_140622 DATATRACK_ID:1248 STUDY_ID:ST000879 ANALYSIS_ID:AN001430 PROJECT_ID:PR000610 VERSION 1 CREATED_ON October 25, 2017, 9:35 am #PROJECT PR:PROJECT_TITLE Diet, genetics and gut microbiome drive dynamic changes in plasma metabolites PR:PROJECT_TITLE [plasma] 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 [plasma] ST:STUDY_TYPE Plasma 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; Run order=0005 SUBJECT_SAMPLE_FACTORS - 2_Chow_B6Jax Diet:Chow | Treatment:none | Strain:B6Jax Sample #=2; Run order=0007 SUBJECT_SAMPLE_FACTORS - 3_Chow_B6Jax Diet:Chow | Treatment:none | Strain:B6Jax Sample #=3; Run order=0004 SUBJECT_SAMPLE_FACTORS - 5_HFD Placebo_B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Sample #=5; Run order=0006 SUBJECT_SAMPLE_FACTORS - 6_HFD Placebo_B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Sample #=6; Run order=0009 SUBJECT_SAMPLE_FACTORS - 7_HFD Placebo_B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Sample #=7; Run order=0013 SUBJECT_SAMPLE_FACTORS - 8_HFD Placebo_B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Sample #=8; Run order=0011 SUBJECT_SAMPLE_FACTORS - 9_HFD Vancomycin_B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Sample #=9; Run order=0008 SUBJECT_SAMPLE_FACTORS - 10_HFD Vancomycin_B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Sample #=10; Run order=0010 SUBJECT_SAMPLE_FACTORS - 11_HFD Vancomycin_B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Sample #=11; Run order=0003 SUBJECT_SAMPLE_FACTORS - 12_HFD Vancomycin_B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Sample #=12; Run order=0001 SUBJECT_SAMPLE_FACTORS - 13_HFD Metronidazole_B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Sample #=13; Run order=0002 SUBJECT_SAMPLE_FACTORS - 14_HFD Metronidazole_B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Sample #=14; Run order=0015 SUBJECT_SAMPLE_FACTORS - 15_HFD Metronidazole_B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Sample #=15; Run order=0014 SUBJECT_SAMPLE_FACTORS - 16_HFD Metronidazole_B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Sample #=16; Run order=0012 SUBJECT_SAMPLE_FACTORS - 17_Chow_129Tac Diet:Chow | Treatment:none | Strain:129Tac Sample #=17; Run order=0017 SUBJECT_SAMPLE_FACTORS - 18_Chow_129Tac Diet:Chow | Treatment:none | Strain:129Tac Sample #=18; Run order=0027 SUBJECT_SAMPLE_FACTORS - 19_Chow_129Tac Diet:Chow | Treatment:none | Strain:129Tac Sample #=19; Run order=0016 SUBJECT_SAMPLE_FACTORS - 20_Chow_129Tac Diet:Chow | Treatment:none | Strain:129Tac Sample #=20; Run order=0020 SUBJECT_SAMPLE_FACTORS - 21_HFD Placebo_129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Sample #=21; Run order=0019 SUBJECT_SAMPLE_FACTORS - 22_HFD Placebo_129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Sample #=22; Run order=0028 SUBJECT_SAMPLE_FACTORS - 23_HFD Placebo_129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Sample #=23; Run order=0018 SUBJECT_SAMPLE_FACTORS - 24_HFD Placebo_129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Sample #=24; Run order=0023 SUBJECT_SAMPLE_FACTORS - 25_HFD Vancomycin_129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Sample #=25; Run order=0024 SUBJECT_SAMPLE_FACTORS - 26_HFD Vancomycin_129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Sample #=26; Run order=0030 SUBJECT_SAMPLE_FACTORS - 27_HFD Vancomycin_129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Sample #=27; Run order=0025 SUBJECT_SAMPLE_FACTORS - 28_HFD Vancomycin_129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Sample #=28; Run order=0029 SUBJECT_SAMPLE_FACTORS - 29_HFD Metronidazole_129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Sample #=29; Run order=0022 SUBJECT_SAMPLE_FACTORS - 30_HFD Metronidazole_129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Sample #=30; Run order=0021 SUBJECT_SAMPLE_FACTORS - 31_HFD Metronidazole_129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Sample #=31; Run order=0031 SUBJECT_SAMPLE_FACTORS - 32_HFD Metronidazole_129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Sample #=32; Run order=0026 SUBJECT_SAMPLE_FACTORS - 33_Chow_129Jax Diet:Chow | Treatment:none | Strain:129Jax Sample #=33; Run order=0036 SUBJECT_SAMPLE_FACTORS - 34_Chow_129Jax Diet:Chow | Treatment:none | Strain:129Jax Sample #=34; Run order=0033 SUBJECT_SAMPLE_FACTORS - 35_Chow_129Jax Diet:Chow | Treatment:none | Strain:129Jax Sample #=35; Run order=0040 SUBJECT_SAMPLE_FACTORS - 36_Chow_129Jax Diet:Chow | Treatment:none | Strain:129Jax Sample #=36; Run order=0042 SUBJECT_SAMPLE_FACTORS - 37_HFD Placebo_129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Sample #=37; Run order=0038 SUBJECT_SAMPLE_FACTORS - 38_HFD Placebo_129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Sample #=38; Run order=0034 SUBJECT_SAMPLE_FACTORS - 39_HFD Placebo_129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Sample #=39; Run order=0041 SUBJECT_SAMPLE_FACTORS - 40_HFD Placebo_129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Sample #=40; Run order=0035 SUBJECT_SAMPLE_FACTORS - 41_HFD Vancomycin_129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Sample #=41; Run order=0047 SUBJECT_SAMPLE_FACTORS - 42_HFD Vancomycin_129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Sample #=42; Run order=0039 SUBJECT_SAMPLE_FACTORS - 43_HFD Vancomycin_129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Sample #=43; Run order=0037 SUBJECT_SAMPLE_FACTORS - 44_HFD Vancomycin_129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Sample #=44; Run order=0043 SUBJECT_SAMPLE_FACTORS - 45_HFD Metronidazole_129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Sample #=45; Run order=0032 SUBJECT_SAMPLE_FACTORS - 46_HFD Metronidazole_129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Sample #=46; Run order=0046 SUBJECT_SAMPLE_FACTORS - 47_HFD Metronidazole_129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Sample #=47; Run order=0044 SUBJECT_SAMPLE_FACTORS - 48_HFD Metronidazole_129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Sample #=48; Run order=0045 #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 HILIC-pos: LC-MS samples were prepared from plasma (10 μL) via protein SP:SAMPLEPREP_SUMMARY precipitation with the addition of nine volumes of 74.9:24.9:0.2 v/v/v SP:SAMPLEPREP_SUMMARY acetonitrile/methanol/formic acid containing stable isotope-labeled internal SP:SAMPLEPREP_SUMMARY 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 directly. HILIC-neg:Plasma samples SP:SAMPLEPREP_SUMMARY (30μL) were extracted using 120 μL of 80% methanol (VWR) containing 0.05 SP:SAMPLEPREP_SUMMARY ng/μL inosine-15N4, 0.05 ng/μL thymine-d4, and 0.1 ng/μL glycocholate-d4 as SP:SAMPLEPREP_SUMMARY internal standards (Cambridge Isotope Laboratories). The samples were SP:SAMPLEPREP_SUMMARY centrifuged (10 min, 9,000 x g, 4ºC) and the supernatants (10 μL) were SP:SAMPLEPREP_SUMMARY injected directly. C18-neg: Plasma samples (20 μL) were extracted using 60 μL SP:SAMPLEPREP_SUMMARY of methanol containing PGE2-d4 as an internal standard (Cayman Chemical Co.; Ann SP:SAMPLEPREP_SUMMARY Arbor, MI) and centrifuged (10 min, 9,000 x g, 4°C). C8-pos: Lipids were SP:SAMPLEPREP_SUMMARY extracted from plasma (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 #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) 2821166 2890632 2453622 2354985 2784380 2599904 2344669 2250991 2173410 2301972 2387227 2328345 2276529 2284496 2123085 2590941 2546975 2784146 2706053 2355991 2112802 1681512 2181165 2304528 2443027 2274207 2386701 2327797 2436071 2167736 2247608 2552936 2585981 2459185 2538119 2518344 2189500 2634662 2062607 2465523 2163911 2121079 2033632 2171264 2962471 2025700 2096605 inosine-15N4 (internal standard) 1851238 1756557 1461308 1658468 1669114 1896974 1660067 1681121 2013263 1803739 1676332 1624877 2084435 1858058 1753421 2031646 1605943 2060299 1530923 1517843 1753066 2024298 1609933 1699705 1834277 1620244 1812431 1591175 1649380 1833656 1873561 1624127 1638769 1888621 1916033 1732280 1903272 1763303 1716117 2112811 1796647 1754526 1649118 1675756 2110880 1814385 1826271 glycocholate-d4 (internal standard) 188625 131192 113203 94458 134946 132128 126928 100905 172663 170599 143464 119988 171875 134347 115043 135925 106900 159837 96079 91984 96819 104462 115035 123395 103106 78186 112426 92917 96075 110387 123113 70613 100538 105003 99978 98493 107415 73234 64483 91058 95517 97797 81022 70986 95693 97568 109832 Aminoadipic acid 156384 71490 53108 49363 2-Phosphoglyceric acid 323348 189083 833487 611598 195265 250193 986770 471309 648592 600668 1267652 905995 692848 1810987 2204350 438981 298121 433918 966768 422190 1804154 760994 928912 809354 503634 2532671 374184 818891 738446 891890 1410228 2344023 3705606 705734 994665 230224 1399317 7309360 6414211 310462 6257889 2268990 1470046 4372988 5165287 970649 1224376 3-Phosphoglyceric acid 22073 18132 67417 39473 13487 13518 86465 44496 51530 56723 103479 70865 56343 147663 196519 38014 26521 49466 83886 40422 154237 71710 64602 49642 47054 199802 27672 68368 73280 78735 97177 183602 303141 58837 80177 25587 135152 636282 578998 31159 549690 197285 136310 364720 403737 92190 100943 Glycerol 3-phosphate 3838699 13033359 5198234 2266940 3137448 1909054 3908961 1978899 3698742 2846801 2528449 2761555 3006025 6165773 14096296 3691692 6503075 4539460 5708875 1054231 6870749 3723876 4680691 4860264 2729920 4609481 2510203 4733630 1928721 2809063 3790977 4523541 9500595 2855271 5142504 2555974 4827160 11350941 8190876 1878344 11868476 5007128 3226887 10074831 7726143 3375873 3349706 4-Pyridoxic acid 97814 185848 84590 141335 108384 113752 102610 85816 102683 96846 92976 74199 72881 120897 174534 93321 141052 80845 87100 46446 57585 79272 84980 77963 70431 57027 56793 53016 63792 56277 59830 85316 90174 102157 121790 58771 46432 66775 27237 66575 71081 77235 52265 109900 135841 39185 58611 5-methyl-THF 6690 5506 10211 3902 7991 4460 7061 7990 7433 4088 6345 5575 7247 5575 4460 2602 7619 7433 7619 8548 6642 8363 10221 9105 3903 5017 4459 5007 7247 7619 6318 7807 5203 6318 6133 6318 4460 5017 5018 5947 4274 6625 2788 2973 4646 5389 7061 Trans-Aconitic acid 1129717 778136 826538 597084 1012490 924402 1039414 633966 1056062 1069299 1007604 805951 1121104 1199097 823402 1003720 904963 871948 763692 780631 889598 840554 872118 1189746 1212954 860671 930763 1815638 1190893 1251026 1079675 821852 1100753 1035602 826539 978938 1244866 784210 707814 958408 1284341 962337 915133 1119769 1515284 1313551 1030931 Adenine 10210 132987 75052 166703 362235 16205 22262 13071 106096 235220 159789 63572 62415 13782 27209 5552 49541 141055 11640 38434 73372 131310 95740 53156 15400 22742 130091 275636 22979 108000 13598 17518 307346 53416 12039 130822 25726 175964 215856 59639 29680 adenylosuccinate 3717 3499 7599 11893 15608 1465 9105 2230 12071 8175 2602 38233 13740 28246 5761 22298 7271 Adipic acid 165057 176332 184953 128955 102776 122025 101384 125290 121773 150826 96667 128141 146752 154201 204731 265480 269008 275521 185504 206825 224695 346342 261302 223763 303583 261974 363268 319161 252446 313422 294521 301825 380462 278078 382826 328492 421929 442217 319184 201914 550541 325212 419607 481935 701029 458757 451095 Oxoglutaric acid 1931115 845959 1106915 664895 928561 940265 753402 761565 838789 971228 1407244 1009671 1145718 630091 559871 1134003 1088142 1122828 1107616 936864 530064 995110 829592 1386274 1632477 966563 1082611 2427685 1216364 1561282 791389 714302 806933 1171227 583758 924681 918332 368141 321234 902284 425519 373871 733794 557580 578325 1429307 872661 AMP 223344 121646 684229 662010 60746 224394 2906769 342940 2313505 673090 597422 620713 749492 4087859 5244043 146292 84969 152880 370688 158510 5401170 616340 1219792 766843 168954 3234606 185865 269911 97276 301604 900936 4663382 3832016 339343 1675030 97840 679386 11604375 8248590 133914 7322204 4214680 506007 6500813 3182042 499453 812471 ADP 143810 98921 844674 757199 98876 123656 1968149 501302 514747 589232 947732 999106 414697 3866732 3107165 172498 90833 211744 300768 359361 2222248 352413 557862 332765 141957 1825532 156041 133489 82366 301104 491143 2439007 2845004 279141 969858 139146 343452 6194402 5777450 213264 4324492 2166902 285327 3612262 2419684 428479 249585 3',5' cyclic AMP 14114 7046 13913 5754 19152 8171 5575 6755 7062 10619 10779 3717 5951 10779 6504 11522 9850 8695 6876 7247 6504 7437 12823 10035 14309 5766 7791 20442 8935 6504 10569 2926 9849 8548 4453 11316 23044 4451 3861 8919 6682 6318 6863 4620 16244 5947 23806 CDP 1301 2787 2416 7247 4459 3159 2602 2602 16167 18397 14681 4646 9292 929 1672 3345 7062 9291 3345 2030 1115 31220 26382 24530 11522 3345 14309 8177 Citric acid 36700906 27516044 24953751 21823447 33205717 32012353 29975822 23799437 34590791 32521939 30205529 25519666 35947418 28584801 24635418 31631942 27652702 27474839 25691511 23518241 24198160 25761764 25298719 33733668 34388250 25869361 28140210 45162548 33483255 35529375 32237671 25520301 30495036 33526138 23228676 34064754 36157779 25736164 23579460 31859273 34107345 26984565 27126887 31495300 35278218 39756141 33465073 Isocitric acid 1120652 596538 929884 700486 828090 890364 1599189 645913 1238239 1604693 913731 743171 1353913 1592164 1266987 757539 691384 577544 631973 630204 1347112 1386480 1668505 1987256 1271070 1282290 849646 2995936 1754674 1628083 1308086 1355305 1919643 966540 1520596 1079775 1529836 1174353 1168426 1080604 1993809 1579022 1385891 1979804 2423198 1564780 1198152 CMP 11415 7706 80762 17784 3139 8838 225494 15307 22370 32808 30327 21132 17476 231207 221150 8142 7061 7752 10607 7812 309494 33920 68746 31945 10343 65988 14866 27932 11251 20821 50970 58463 306340 11379 50693 7859 27642 825166 366430 17376 560146 311422 129515 320223 158728 27778 63097 Cystathionine 31572 21097 20090 19702 24826 30231 34239 20324 15858 20428 44829 26585 27974 70765 4443 30295 30331 20070 15396 10815 24493 4460 19019 18672 Cytidine 568677 790712 713269 715484 810214 717337 1263420 974896 821967 801012 1554520 829355 657406 700408 617923 898385 883886 755315 797662 794169 720333 492977 732865 660139 946809 1281805 899118 1119080 1182637 847728 818815 894849 1254163 783895 777537 909516 1085271 994716 1193640 855852 946224 844058 1270947 979151 937553 864118 997315 DHAP/glyceraldehyde 3P 62864 74456 88450 85654 56660 99407 57329 65215 81118 100575 70538 68360 181383 221395 50212 52050 41953 56564 45291 242464 87921 111914 57435 43957 170604 25234 59710 82475 202966 254487 75230 131401 52730 109387 499781 323122 72144 266500 254273 71836 301751 246747 101516 64120 Erythrose 4-phosphate 18337 41585 35941 28922 15544 14221 77057 20174 26932 24744 31850 32022 32356 114550 267830 15500 27128 17734 22484 14558 126973 34834 43573 26512 25109 80100 22693 46521 18650 23035 21551 108118 122199 23269 77545 27531 43246 447053 242876 21229 214675 146523 40000 189163 110796 41406 30563 Fructose-6-phosphate 486636 1116109 720175 486604 367155 369953 1556778 424941 558781 431100 417043 601509 596651 2810414 5550398 383012 436244 412773 454002 169751 3456928 622980 1201712 733274 423576 1085199 308316 1211159 318144 343253 494417 1606157 1604722 465995 1623259 460095 763798 8599208 4495804 326842 2986231 3312404 569911 3551066 2173430 668338 503608 Hexose 206154706 221404274 204822760 212592915 219085289 223129206 222027869 200772124 227625866 221485978 209300452 214482627 233805943 226805829 248525732 203401020 214534474 196962329 199179305 177094157 188738352 182022633 216040644 204337677 196659429 161278959 209283979 174080847 172505258 202911812 208794854 177668025 200992636 203409465 212448638 190445008 187298844 187310158 140611418 182462802 212460154 177293947 141989821 203604913 217482135 210534916 174057168 hexose diphosphate 30407 36237 95514 84012 17090 23433 79187 66585 49309 55865 144672 160231 52239 149025 261723 41558 24027 20970 48580 50254 176761 64367 80136 53565 40571 217460 24121 39945 22077 74412 88918 380061 287142 61966 85455 25970 109624 1223471 687255 36450 388328 243316 103604 443869 307522 109749 97962 fumarate/maleate 2104731 739479 875503 403032 1909051 715613 819401 623879 1004426 1035471 2370306 700676 1224345 1149255 1307098 1349363 1644368 1643352 1824018 795623 2369519 2302544 2279249 2560384 2700343 1321339 2161132 3715887 1910774 2111625 2007360 1132096 2007406 1754108 1404969 1231878 2209211 2100889 1610246 1386969 2653435 1987850 1258395 2179552 2801788 1748902 1395054 GDP 25262 13192 88571 80639 9830 16666 176788 58470 129064 75972 104238 111049 56649 421529 324556 25792 17559 21766 49423 40880 248037 47989 65929 53146 17802 135582 18006 27870 13194 38861 64921 265274 208302 36196 123880 17061 53491 613975 439737 28768 389769 293007 43483 349187 256900 74469 54792 Glucuronic acid 183982 134551 124768 17634 47800 31033 28322 23558 70603 45895 26861 20460 65289 38751 47696 83914 136108 116656 206525 21736 63780 60054 93371 78407 51887 16435 64060 106148 52221 69358 69662 39444 177979 123215 93823 50077 124768 61840 50497 38654 79192 55683 49449 52300 67164 49000 187913 Glutathione 1751800 3131978 4936168 583491 238980 395124 670634 246216 399503 727342 832990 774151 592190 1686950 3235476 1233858 1680483 1253447 1098813 142699 1126337 611018 463768 876702 414033 227957 242327 489635 237674 284837 558895 445440 1339959 698135 556176 190287 362181 1402174 570443 92168 565628 266680 167614 746644 417555 255882 624384 GMP 22477 13473 7463 92086 11821 31036 19451 17986 186394 234614 25961 208368 92667 69024 11404 84344 11188 69140 195092 123186 15513 67177 48572 504468 306255 281693 200479 18096 241142 183267 26098 59702 Guanosine 12965 42352 20171 81413 13008 80769 26934 24791 61510 22731 17329 12678 38603 58247 59868 223304 67454 91002 26407 56670 14557 129489 37630 39673 31993 119648 30911 31119 33194 31435 19721 173696 100263 159898 48935 711532 33976 71461 38978 402875 58019 27263 15277 71666 54429 171119 39430 Hippuric acid 71594 24802 72142 48584 24214 25389 31491 35215 58799 43764 59519 81431 70644 59379 71448 560152 461552 673041 501127 61946 76479 68501 75790 73668 62195 72932 47589 108185 51564 95035 67630 87086 96592 80173 85656 20610 73866 75604 73861 36092 102395 86712 41197 84011 101009 76424 67383 Hypoxanthine 405320 18698826 4781336 11261933 10679 3479148 4260826 2369288 5545887 2559624 143753 3360784 3389332 12670435 23264747 19674954 13603555 4739700 6946474 1149729 1673978 18458950 2891081 3358743 3547748 8396468 1014666 3837860 2301856 4346247 1805706 9605126 24304217 7927504 16397963 5860900 5569415 22391354 11768243 3355104 19036626 2349170 1421629 21301879 32378002 10663194 8441158 IMP 8112 32296 268098 179943 33566 525669 140907 50380 207495 314641 136217 31521 1273212 1557033 28852 10591 16899 9050 24826 480999 120773 134676 21118 26600 1101689 8111 11928 5322 17108 138154 1546494 1939696 57749 337012 18212 74271 4519547 3351838 33437 2283248 645500 159466 1917432 972893 74749 11308 Inosine 574858 17305852 4045263 6132134 248860 7198865 2347238 1534175 2824965 1669118 236171 1644097 1797388 6466272 15425898 16123980 11341337 6034621 2748086 1821478 1136344 14274027 2196077 1991468 1536516 4875762 799635 915617 1113366 2230180 545471 13581265 11362760 6914144 8066622 16499694 1987550 13786950 3322644 10236325 10525558 1666196 677100 12434817 8545568 9768920 2669010 Kynurenine 100957 53525 97561 75651 69917 69502 89738 60954 93713 80278 66506 81766 104439 112801 136219 166478 73301 138462 95279 80820 174871 114434 102965 99798 96643 136262 57629 114319 80471 143230 84536 160189 61918 94218 85512 112064 149548 149576 102024 193124 173607 221486 85298 172190 73823 134547 134911 Lactic acid 46239049 49430199 40955409 39167829 45708227 43375157 46895147 33158266 43037472 44609478 36269774 41900869 44614515 52540075 50212696 43557308 43190545 43861114 45489594 26446871 39201676 35637800 34551974 52134008 37373093 36510452 36386628 74297412 29962897 36202640 38154768 31676423 42073474 35490394 36734994 30646342 39793137 35713989 25098313 26298779 38144075 27559456 21790246 42244668 51692581 34516377 31438362 Lactose 299293 187882 517686 192587 152815 140769 14360827 159256 431021 699813 249794 198482 272069 8461416 39438646 122801 123822 150017 144501 70416 15158294 219606 1514983 351448 120612 255942 123205 123957 117167 226709 246152 5035093 516981 139630 4602458 85565 266361 26144528 3971009 103263 3053464 1878332 56504 5001961 802089 139243 94013 Malic acid 7725242 2733174 2485241 1135277 7437854 2523190 2671946 1785992 3833036 3381705 9883564 1833728 4317842 4191668 4899560 5121053 6309275 5990515 7011595 2630175 8947420 8525221 8772096 9867850 9698254 4679261 7696128 15579744 7725274 8001832 6872913 3817800 6697563 6166646 4990163 4466621 8008720 8528001 5988658 5145567 9583819 6369612 4637541 7524068 10864342 6253157 5066172 NADP+ 1301 1301 1790 1116 1301 5575 3159 2601 5017 5197 2601 1673 2230 3345 1672 694 1115 929 10035 6690 9663 6318 1301 7619 3531 1115 Orotic acid 35871 25579 35531 18002 39591 32462 38419 21972 36015 32020 23900 24552 36825 41850 15586 41320 40464 36660 47957 36462 37775 34897 39218 59624 49406 31352 50504 92408 56585 72463 47818 38087 49759 45153 43739 52356 46331 33299 14599 40691 44179 52424 36646 32292 41655 37051 55255 Oxalic acid 121178 142880 77034 33088 125240 141916 164645 88310 119912 122912 112231 124977 117315 144763 165710 89866 123319 164727 149377 162874 169659 143804 147009 128053 115528 122392 113258 94019 142302 95218 105112 50081 159021 128204 155246 126486 108718 195001 190926 128491 190074 184382 117274 137390 138899 151286 134314 Pantothenic acid 5295697 4934129 4183269 2144829 4838824 3890730 3686823 2437678 6469299 4045796 3597142 4358355 6976343 4975284 5974098 2578980 2452552 3481554 2832978 773693 2128196 2750968 4150426 3861096 2392759 1265807 2924876 4925263 2001500 2517695 3435089 882947 3937806 2445126 2538200 1504638 3030531 1601374 1197020 1900187 2344401 1950327 1026813 2017558 4189320 1757193 3958917 Phosphoenolpyruvic acid 30137 19697 34609 26061 25360 18539 47392 25095 30643 28537 56414 34968 28209 64811 74488 32761 24664 30074 34859 41229 75262 30035 50885 44669 32163 109894 33378 49835 47290 33801 56205 68216 138965 29968 38927 18331 96594 205436 242166 19876 179779 66634 31835 173037 82101 30430 47030 phosphotyrosine 12821 13101 15616 5385 13380 9474 4269 12149 12962 4420 11991 9120 8955 12070 8140 13563 9554 12796 13296 18946 8145 16154 10835 15241 18642 16339 9693 16220 8489 6829 4740 13034 17024 12761 4618 18822 10403 16537 Propionic acid 4565 4614 3523 4892 9374 7393 7239 2626 3788 2529 3230 3654 2132 5011 3249 6739 5161 6392 5455 5291 3118 8533 13412 5507 3297 16730 8481 4282 4108 7593 6378 5571 6083 5905 6381 4094 3583 7023 6394 9660 7054 8064 Quinolinic acid 603365 203294 647520 177429 327572 451327 409816 282161 224512 236825 122347 284011 206887 286346 217216 529770 162114 350302 303448 344839 235417 218696 211821 283131 281931 308606 96466 490243 354559 228942 120884 256373 181180 166321 140611 212097 264131 205519 201419 226579 334417 291255 161926 212929 198332 150286 174613 pentose monophosphate 599474 411107 674414 512817 108605 693619 616417 423255 445991 471874 269737 471791 395428 863878 1302848 411856 380046 286314 320408 419479 709629 593362 593706 367340 251486 579395 134685 473117 272072 409556 215264 1203228 1186267 396418 695187 563934 574148 1483059 744209 863265 1371117 1002412 364995 1322636 859439 1117812 424860 Sorbitol 4313691 5700563 3338957 4568533 6622709 4725185 4167393 4463479 4971632 4487089 4139242 4820748 5090285 5627393 7219741 4471291 4635538 4956775 5797950 4269151 4146765 4707738 4658483 4927005 4346024 4405343 4251856 6740651 4428351 4324606 3717325 4250916 4937361 3951589 4180245 4096344 3833352 4469813 3006807 4151708 5289350 3923332 2617405 5540633 7171653 4465199 3690616 Succinic acid 41507509 57283424 34035322 35426295 29077093 35557076 33679110 35552323 48295908 40852954 26450775 34535967 48098322 54878312 58448278 48514217 54132792 43533758 49419145 17514350 40241059 55924161 43660817 58461290 51551116 36177355 38818607 43476949 38787280 38584940 36356369 36411929 54741849 44779310 49146991 34651032 33866163 43017196 29637549 28017460 48147322 31309228 30557638 57258637 62312184 44826429 38959633 Methylmalonic acid 438260 196816 479221 297605 304620 319349 262269 298801 593522 197723 723813 611086 603774 609024 506861 398533 447624 499746 156322 520779 776153 486327 671347 624175 231410 390611 652212 399571 458943 318481 447287 488958 452584 674438 318242 338657 554891 300634 241030 518912 420940 208074 581481 949743 411648 287611 Sucrose 580921 672592 602702 735446 1030747 657702 3771340 494682 1136170 3340743 802228 983178 1240653 2476579 7844283 509893 440183 470087 454948 691994 4221474 560063 1064491 4801329 1591258 1685752 611169 4498441 1292585 1992205 954205 1583334 662810 430339 1390668 421832 1863696 4924195 1412977 581459 1324199 847230 230565 1756831 3865783 647434 320891 Thymine 273368 445194 335695 229969 409717 380085 575945 278865 201150 268739 416477 198599 194047 297331 309830 127500 100762 138753 85971 106529 317744 126527 116767 79528 120820 112418 101119 183904 153079 80332 96055 253730 230532 93753 170886 160848 144780 1124457 589177 86053 317262 305848 135952 364749 414272 93214 71145 UMP 27042 110789 41159 9869 16604 579548 40181 187319 85716 58388 53693 39850 706916 1260325 19897 22652 30061 19698 1432978 63335 243022 76549 28913 214693 22414 50398 23964 36745 112786 602052 473181 32076 386229 25605 59973 2443370 1511422 26938 1108854 1121814 134281 1116507 330306 55214 77300 UDP 8547 2494 33407 21476 3201 5366 170030 21097 20186 18856 26139 27304 13991 319646 402637 5559 3848 9106 7197 9831 436714 22259 60098 16314 3870 78130 5427 9633 5286 13659 23953 181266 112680 10761 135885 4980 14494 839621 511368 9467 320473 357155 15582 391016 108441 18766 7796 UDP-glucose 16723 4831 78183 41986 6318 5946 115955 31777 22299 51473 103268 79348 28616 251929 336176 23415 15602 9780 28245 24528 231344 38643 78233 41548 24314 64928 10195 44041 11336 42926 85293 148388 95886 31219 110385 17282 59464 506581 304405 16173 225915 264405 39025 228198 128410 47937 36050 UDP-glucuronic acid 1115 3344 4646 1120 5203 2044 5760 3717 12822 1858 2942 2230 743 2044 4460 9291 8543 11521 5204 10964 2601 5389 5017 Uracil 3038341 8542819 4896528 4774760 7834187 4644241 13661864 4456902 5563084 5102545 8484650 4663458 3951317 11206234 10483863 3874990 4735840 3636341 4072311 2338669 7716734 4977221 5972143 4449375 5915373 7437651 4643946 8316702 5787284 4349875 4961222 5667710 16039422 3738575 6233955 3576549 8210090 14970424 9289277 3111106 15953632 7430972 7684266 13135138 19908896 4475813 5342463 Uric acid 32961 20754821 79316 50462 18472204 13576868 24820 13905 27930 26502 56408 59074 34571 50007 106840 31748 40990 26261 46962 19729 36834 49353 67665 26407 45393 45424 39873 62030 37121 53991 46752 65898 74508 32965 46598 516445 84887 464158 52634 23079 62600 454718 37684 75666 19387834 105432 38939 Uridine 12251340 46853017 24064222 30131687 18547019 21353804 29406476 19537465 29138214 22967951 15981028 28984725 28249467 41738780 62179213 32785076 35277481 21914834 26531740 16101511 31095332 54041731 41322759 34484552 47876940 33703056 35169476 33521400 29882559 29271340 28986849 25225155 47260385 28869818 39675815 25858238 27443848 47664155 24711144 22529039 44202637 23614191 24353303 60590637 71951184 39519584 38804866 Xanthine 660373 3072932 1141582 841481 5270 1120303 1652552 805760 2812308 1758772 271542 1151507 2121485 2889091 2994051 2601693 4108119 1755861 3320690 727506 1698151 3071795 2689559 3217611 2319493 1407891 1438186 2407241 1584601 2240760 1345988 1774568 3136866 2958988 3056573 2551429 2211159 4127232 1525557 1617344 3501882 1684494 1003153 2999999 4045528 3095527 3061381 Cholic acid 38500 15238 6504 1858 3146 3901 1482 18490 Glycocholic Acid 5233 5760 313503 7931 7228 5574 6506 2214 3643 12319 4672 6874 2787 1693 7160 4923 2416 5018 4177 2402 2033 2227 5575 2416 1275 2973 3346 3544 3901 5450 148845 2230 5601 2230 6352 2264 1637 9136 3336 6876 3159 4838 4274 46273 Taurocholic acid 54430 31405 109825328 32149 22300 11453 262139 28619 195249 145856 7849899 54116 123000 313121 369801 149785 22813 17697 25630 9340 134376 15166 69687 133222 19725 22671 8581 30962 11894 32485 25458 529067 63563773 8705 83069 170035 12265 5008266 204510 6690 16906041 302343 5190896 502290 223350 207139 68557051 glycodeoxycholate/glycochenodeoxycholate 35884 24406 27660 33629 58458 45140 42741 31399 36633 35783 23043 47430 36149 31445 32154 40881 25836 45152 37086 45069 40510 36609 34908 57603 62303 38279 50305 56452 45848 45353 27008 21558 15774 24057 21546 38494 32513 25655 25645 33842 20318 40970 22113 24687 25850 29919 20633 taurodeoxycholate/taurochenodeoxycholate 14729 8519 14568446 5945 7994 5341 68668 11143 24716 21075 595761 13942 7538 27672 33317 18018 3345 4094 5593 1471 20800 9656 7274 4529 2787 35695 5340447 6371 12455 287032 17419 792482 15634 240580 29911 8734 4084861 Indoxyl sulfate 1786740 847242 44854 956446 1528501 162616 86454 65440 175124 377303 833126 73792 63077 36171 29046 123584 245194 53742 645593 465204 488677 63540 83547 86076 50061 35532 573030 74114 154222 71210 93876 55968 27182 45588 748851 72124 81539 3-Indolepropionic acid 12270 11078 10067 19127 16352 19583 4088 4110 8333 Phosphocreatine 84178 73585 86966 90100 102949 71540 160926 136589 127662 107592 89750 111683 103687 325930 198415 43854 80090 65595 61509 45899 91796 80837 103910 93846 67629 157188 79901 197502 83620 88260 112427 47025 341537 60578 68748 61883 115015 188215 402639 60578 478450 95323 88300 324756 142889 67091 94582 3-methyladipate/pimelate 64847 27384 41438 50169 53219 38399 54043 76710 88244 97582 63567 79912 40005 43094 59121 57225 79799 58560 76343 114502 40266 61008 52270 100875 91445 122733 50389 74406 63248 53712 40225 90251 57856 121757 70606 105093 94723 72796 6-Phosphogluconic acid 10884 10642 13340 16810 4984 5133 36311 9291 34322 17281 23106 21422 16837 51432 89377 7936 6601 8166 14341 8346 128110 36980 41588 28803 14532 73370 8663 20596 6514 15870 23313 126112 62751 12169 41839 9449 31421 160758 135157 11838 318215 167080 29750 142142 52644 54903 28267 Alpha-hydoxy butyric acid 274220 298529 210379 357882 314638 373916 306085 296980 432261 394373 253471 289740 337037 380270 347567 208164 195036 217506 230604 215914 259838 274990 274278 408429 348945 199721 286357 234156 231597 257722 218610 150330 163242 186823 147487 299031 272360 198340 152770 215264 287703 240963 323505 304137 224989 324490 298862 beta-hydroxybutyric acid 375406 1041870 576613 571173 510419 750537 645073 704361 814120 1098654 838770 407877 399144 409953 647207 405736 660409 408686 430815 502892 365263 1081356 1003644 416577 573623 398672 695242 557360 628161 643666 935405 557283 931209 773207 486512 1743773 2710652 567373 1193215 945637 1454697 1006450 2951722 1051480 1172505 1577992 2073920 2-hydroxyglutaric acid 895974 582155 1505874 503616 845086 767140 682226 973429 857723 644777 1397567 753470 836783 793454 827154 281998 335572 253026 367666 208371 280312 253761 331336 463241 355060 303075 305164 664859 413706 434444 340713 316030 447869 501534 383512 306761 546003 227447 217983 313278 344309 274492 303896 323229 448252 356881 328945 Myo-inositol 57763 36361 25930 25792 18596 15961 20919 23275 27173 12602 21913 40451 45187 41083 36125 43876 42477 17410 17211 26692 15528 38783 13728 36603 18164 15214 40443 58388 36908 39425 24175 46331 60682 18685 53955 18995 46346 41933 mevalonate 5-phosphate 8650 7434 9372 6307 5798 5912 6887 8440 9858 9250 8480 8568 7365 6663 12978 2662 2782 8169 2215 7467 6090 6363 3057 4565 8781 8250 3826 7455 4-Hydroxybenzaldehyde 3094373 69798 3433719 2511558 73173 532143 3432941 1769305 1719140 2279451 3114246 3400097 2704270 2869845 1827826 2162194 1708870 1673917 3633294 2998987 4403623 2341130 3264239 3655966 2615706 2921300 1456503 4291179 2437388 4592899 3456346 3574091 2692353 2393799 2616786 757243 3237823 721070 2603616 1712150 3742094 4304246 2678487 3688745 447094 3971308 3320562 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) 1.3 129.0597 Internal Standard thymine-d4 (internal standard) m43 inosine-15N4 (internal standard) 3.4 271.0605 Internal Standard inosine-15N4 (internal standard) m44 glycocholate-d4 (internal standard) 4.25 468.3258 Internal Standard glycocholate-d4 (internal standard) m45 Aminoadipic acid 5.6 160.0604 100205 HMDB00510 2-aminoadipate m46 2-Phosphoglyceric acid 10.5 184.9846 104293731 HMDB00362 2-phosphoglycerate m47 3-Phosphoglyceric acid 10.6 184.9846 103119181 C00597 HMDB00807 3-phosphoglycerate m48 Glycerol 3-phosphate 8.1 171.0053 10298225 C00093 HMDB00126 alpha-glycerophosphate m49 4-Pyridoxic acid 4.2 182.0448 103130520 C00847 HMDB00017 4-pyridoxate m50 5-methyl-THF 7 458.1783 104619976 HMDB01396 5-methyl-THF m51 Trans-Aconitic acid 10.6 173.0081 103129295 C00417 HMDB00072 aconitate m52 Adenine 2.2 134.0461 103023075 C00147 HMDB00034 adenine m53 adenylosuccinate 12.1 462.0657 104622282 HMDB00536 adenylosuccinate m54 Adipic acid 7.7 145.0495 103336031 C06104 HMDB00448 adipate m55 Oxoglutaric acid 8.73 145.0131 103023142 C00026 HMDB00208 alpha-ketoglutarate m56 AMP 8.6 346.0547 103059162 C00020 HMDB00045 AMP m57 ADP 11.3 426.021 103023887 C00008 HMDB01341 ADP m58 3',5' cyclic AMP 4.7 328.0441 103024045 C00575 HMDB00058 cAMP m59 CDP 10.7 402.0098 10322514 C00112 HMDB01546 CDP m60 Citric acid 10.3 191.0186 103023185 C00158 HMDB00094 citrate m61 Isocitric acid 10.3 191.0186 103685629 C00311 HMDB00193 isocitrate m62 CMP 8.3 322.0435 10317158 C00055 HMDB00095 CMP m63 Cystathionine 5.7 221.0591 10298271 C02291 HMDB00099 cystathionine m64 Cytidine 1.95 242.0771 103313321 C00475 HMDB00089 cytidine m65 DHAP/glyceraldehyde 3P 9.2 168.9897 103100879 C00111 HMDB01473 DHAP/glyceraldehyde 3P m66 Erythrose 4-phosphate 7.7 199.0002 10240033 C00279 HMDB01321 erythrose-4-phosphate m67 Fructose-6-phosphate 8.2 259.0213 103823557 HMDB00124 hexose monophosphate m68 Hexose 1.8 179.055 103825436 C00031 HMDB00122 fructose/glucose/galactose m69 hexose diphosphate 11.7 338.9877 10299722 HMDB01058 hexose diphosphate m70 fumarate/maleate 7.93 115.0026 10299610 C00122 HMDB00134 fumarate/maleate m71 GDP 12.8 442.016 103022903 C00035 HMDB01201 GDP m72 Glucuronic acid 5.4 193.0343 10299584 HMDB00127 glucuronate m73 Glutathione 9.2 611.1436 103142711 HMDB03337 glutathione oxidized m74 GMP 9.8 362.0496 103059065 C00144 HMDB01397 GMP m75 Guanosine 3 282.0833 10318628 C00387 HMDB00133 guanosine m76 Hippuric acid 4.3 178.0499 103167311 C01586 HMDB00714 hippurate m77 Hypoxanthine 3.3 135.0301 103503976 C00262 HMDB00157 hypoxanthine m78 IMP 10.2 347.0387 104318235 C00130 HMDB00175 IMP m79 Inosine 3.4 267.0724 10318627 C00294 HMDB00195 inosine m80 Kynurenine 3.2 207.0764 103158284 C00328 HMDB00684 kynurenine m81 Lactic acid 4.3 89.0233 103304458 C00186 HMDB00190 lactate m82 Lactose 2.27 341.1078 10220749 HMDB00186 lactose m83 Malic acid 8 133.0131 10318483 C00149 HMDB00156 malate m84 NADP+ 10.3 742.0671 103023872 C00006 HMDB00217 NADP m85 Orotic acid 5 155.0087 103059174 C00295 HMDB00226 orotate m86 Oxalic acid 8.4 88.9869 103393333 C00209 HMDB02329 oxalate m87 Pantothenic acid 4.25 218.1023 103831574 HMDB00210 pantothenate m88 Phosphoenolpyruvic acid 11 166.974 104251378 C00074 HMDB00263 PEP m89 phosphotyrosine 9.3 260.0319 103201939 C06501 HMDB06049 phosphotyrosine m90 Propionic acid 4.25 73.0284 103176199 C00163 HMDB00237 propionate m91 Quinolinic acid 8.5 166.0135 103193195 C03722 HMDB00232 quinolinate m92 pentose monophosphate 8.2 229.0108 10298228 C00117 HMDB01548 pentose monophosphate m93 Sorbitol 1.8 181.0707 103645654 C00794 HMDB00247 sorbitol m94 Succinic acid 7.87 117.0182 103024111 C00042 HMDB00254 succinate m95 Methylmalonic acid 8.1 117.0182 102851731 C02170 HMDB00202 methylmalonate m96 Sucrose 2.3 341.1078 103557064 C00089 HMDB00258 sucrose m97 Thymine 1.3 125.0346 103263715 C00178 HMDB00262 thymine m98 UMP 8.7 323.0275 103146450 C00105 HMDB00288 UMP m99 UDP 11.3 402.9938 103059208 C00015 HMDB00295 UDP m100 UDP-glucose 8.3 565.0466 126523136 HMDB00286 UDP-galactose/UDP-glucose m101 UDP-glucuronic acid 10.75 579.0259 103516229 C00167 HMDB00935 UDP-glucuronate m102 Uracil 1.5 111.0189 102851504 C00106 HMDB00300 uracil m103 Uric acid 5.7 167.02 103023909 C00366 HMDB00289 urate m104 Uridine 1.7 243.0612 103313732 C00299 HMDB00296 uridine m105 Xanthine 5.4 151.0251 103503924 C00385 HMDB00292 xanthine m106 Cholic acid 4.4 407.2792 103051112 C00695 HMDB00619 cholate m107 Glycocholic Acid 4.3 464.3007 126523032 HMDB00138 glycocholate m108 Taurocholic acid 4 514.2833 126522968 HMDB00036 taurocholate m109 glycodeoxycholate/glycochenodeoxycholate 4.1 448.3057 126523434 HMDB00631 glycodeoxycholate/glycochenodeoxycholate m110 taurodeoxycholate/taurochenodeoxycholate 3.8 498.2884 103579024 HMDB00896 taurodeoxycholate/taurochenodeoxycholate m111 Indoxyl sulfate 4.5 212.0012 103852283 HMDB00682 indoxylsulfate m112 3-Indolepropionic acid 4.8 188.0706 100607 HMDB02302 indole-3-propionate m113 Phosphocreatine 7.6 210.0274 103843944 C02305 HMDB01511 phosphocreatine m114 3-methyladipate/pimelate 7.7 159.0652 114828295 HMDB00555 3-methyladipate/pimelate m115 6-Phosphogluconic acid 10.1 275.0163 10224830 C00345 HMDB01316 6-phosphogluconate m116 Alpha-hydoxy butyric acid 4 103.039 103701663 HMDB00008 alpha-hydroxybutyrate m117 beta-hydroxybutyric acid 4.2 103.039 10225205 C01089 HMDB00011 beta-hydroxybutyrate m118 2-hydroxyglutaric acid 7.79 147.0288 10298496 C03196 HMDB00694 2-hydroxyglutarate m119 Myo-inositol 2.5 179.055 104243012 C00137 HMDB00211 inositol m120 mevalonate 5-phosphate 10.2 227.0315 104620414 C01107 HMDB01343 mevalonate 5-phosphate m121 4-Hydroxybenzaldehyde 2.6 121.0284 103176078 C00633 HMDB11718 4-hydroxybenzaldehyde m122 METABOLITES_END #END