#METABOLOMICS WORKBENCH jravilap_20171003_103409_mwtab.txt DATATRACK_ID:1249 STUDY_ID:ST000880 ANALYSIS_ID:AN001433 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 Shimadzu Nexera X2 CH:COLUMN_NAME Waters Atlantis HILIC (150 x 2 mm) CH:SOLVENT_A 10 mM ammonium formate and 0.1% formic acid in water CH:SOLVENT_B acetonitrile with 0.1% formic acid #ANALYSIS AN:ANALYSIS_TYPE MS AN:OPERATOR_NAME Justin Scott #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_RESULTS_FILE ST000880_AN001433_Results.txt UNITS:Peak area #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 phenylalanine-d8 (Internal Standard) 230534990 210687614 229192176 249601119 219377690 235183426 192161648 196653600 175277499 179684292 203910114 191228145 183813526 173474774 174771284 205697616 214841173 206801352 218036478 196699158 215276096 199672812 250149087 189485719 174043201 189779370 183138759 184571589 179004698 178140233 180639016 220666368 229211538 217391957 214671350 233331865 236415155 229389279 245099262 179469657 212108897 206235400 176032266 198471814 220454898 233244110 191877158 valine-d8 (Internal Standard) 151320148 165123556 151989853 174642283 165365365 173975897 152380495 169146221 171238067 161949427 172376856 159689944 155914329 149963248 155566018 158836405 164626370 150939341 160672403 161747166 169504187 156400160 171995313 167324257 165232715 159618662 156452058 164995150 167891965 149568214 160203839 152477740 165423317 156878137 154018430 160303679 162327667 156699791 160948445 160569880 182981406 174265980 167035074 140680863 148911460 161953904 145920413 1-Methylhistamine 17992975 13616304 25633130 7811968 1651539 3286705 5024459 4517968 6148921 9259093 3508999 2392878 2448365 5861866 1523730 14178751 6547011 11867614 27172452 4206229 17143686 3396004 1145688 5233749 7400332 8111452 4682503 16020425 13479754 6653252 2575335 16485404 11944098 10549301 8718327 18159931 11664912 15690029 8234816 1802745 4320108 8051129 5377634 26613695 11199274 2943159 5525134 1-methyl nicotinamide 1878116 1798008 3338795 3705743 2939961 2856038 3856294 67359357 157758838 188839081 122200992 243147877 204457239 504608022 219223851 99814194 2939083 2582864 2352357 4679122 6615141 4338721 2880575 763324667 825416221 934092071 594169353 706770755 1128032200 690883694 317453180 3517417 1955201 2962645 2983209 1645817900 29353737 236375619 2544414 278785963 411867346 556774638 528717760 2730165023 1915714771 485933755 914476792 Deoxyadenosine 6564824 44107521 8157045 2322636 91416 1048815 559688 322379 758821 338215 754026 597834 347479 3151906 385643 2320274 1105516 3340906 1490312 2055565 1081604 6157917 11821245 562360 332372 211442 257544 235467 335425 276394 172025 17469491 2973694 3488340 4093858 1819751 4689279 1107746 1134277 355778 109763 303782 809615 535821 339750 182559 470852 Deoxycytidine 6119663 7302926 10260731 18556850 11642086 20095007 5080399 90348756 117058292 105431502 129506526 1677656 1655429 4717439 1279158 11218511 7743517 8374437 8963539 18095441 21457716 38517886 45785175 38561 121909 298165 622274 348531 266314 9437950 6780299 8322000 11100596 30195369 27437191 37255638 14980588 76046946 57796415 74612607 75176459 1236159 1381693 996671 693951 3-Hydroxyanthranilic acid 1219623 885494 2526221 2475808 50418 558823 1331153 261176 10225 332056 392903 211534 254833 226675 48445 810754 44655 1389896 171930 3368009 113927 92422 151434 100571 1158568 740708 919008 20878 1160317 966641 70166 204261 6235751 3110704 2590526 2177962 18200 11852 167570 54279 1768912 1974540 182675 187791 5-amino-levulinic acid 1753022 1660529 1497944 512685 218249 295816 684081 2726743 2009324 2458861 2992432 561993 847245 747400 533845 2110056 904530 1850908 2978970 635229 608437 139504 538859 2096631 1884754 1854351 1922364 1491075 1874183 898325 661233 2323639 2096059 1815957 2757361 416027 703073 223366 720552 3484326 3030443 2686788 1728674 1058066 1480904 1129768 957484 5-Hydroxy-L-tryptophan 1920866 1906438 1894710 3515008 2298873 3514054 639242 746033 1241668 486715 2620451 439200 554662 309789 334252 949431 1201906 1097753 1221852 1054069 1331940 1323243 4131921 463790 294476 330579 279285 273862 264075 369329 382632 948089 1219308 1523717 1095532 2117312 2769318 1743487 2429243 1834558 3094404 2632146 1328044 731463 1180919 1078902 836172 Acetylcholine 19298563 16801734 30879685 27402203 13323146 12169162 36468619 78004034 52339081 55296104 60783809 16709899 7412880 11515918 14632511 16895972 13039556 15188132 18046160 18822011 19393239 19849960 20521809 8549928 13185706 8451705 7530339 6412202 12383099 8386729 6850125 11548565 17398333 21752866 10535016 12546638 23723248 9595484 18513926 20046616 38885387 55090815 26793732 7158788 9546006 5533796 5888425 Adenosine 70149826 104233816 42915043 25230739 9904541 14157467 10141997 3435554 9850477 4887673 13689625 6058099 2237542 5553079 6640640 13790617 19675150 16307769 22297138 11700058 10578162 18177379 25166162 4764419 2605197 4181902 3679969 1759261 2504697 2209865 1554109 224116997 41103665 37881247 44013654 13692136 26201278 9306032 16039593 4232805 1380449 2109964 7543005 3837493 4198178 3010350 3485627 Dimethylarginine 483082676 396324352 495880263 235654731 111535677 178789038 93027436 272103386 293483227 345575793 539733609 136733242 112433596 125289883 162371698 143891123 162450231 161776603 285253883 32939751 51711069 39028756 42865404 157497819 108028599 133306137 73410771 70208007 50983528 111178184 106998384 192897152 371351983 356065890 302807283 128338554 97640312 58961633 54180882 376685657 291083336 246805579 208855499 237194582 307143085 214773181 178065876 Alanine 253326784 202096195 218793871 419821071 292255667 279853833 113284375 76960381 48906004 47045538 138140962 43293350 67345886 50780632 41617570 190517634 205290272 172549106 163876235 105096533 176759603 177902370 457537207 77939727 46471514 87138513 66068552 45355172 38611887 70334626 87601751 128634224 224195714 235113545 125829852 198730287 326247140 169779051 290091188 110520229 134891669 154384380 80375153 141384456 171914747 201536819 108862452 Allantoin 7129767 6846262 10906396 6634952 5824383 5845998 7177798 5322334 796552 4159906 9376727 16725052 13869875 46358431 33401909 5393784 12081616 sn-glycero-3-phosphocholine 7786508 13342377 12313777 2040306 4322807 2463171 6595377 131214169 45952955 55448447 84856235 9433997 10930770 9915945 9115774 49510662 4249550 8093480 4764684 1228731 3015633 486544 477344 2701276 3384648 2564282 2851081 2643782 3348061 3098419 2963443 57716471 163921103 27053911 28142092 2235451 2005479 20151989 6764010 168614062 80217890 84077925 80360456 3596499 4254163 3330588 3199690 Aminoisobutyric acid 4075931 3884133 4756257 6990995 5997471 4180268 6486761 272856 8345625 1633250 3125642 4255130 3149045 1566931 2802841 430672 479929 740133 810062 6166874 3550716 5239408 7501073 4667215 4326828 2203075 6640563 Anserine 2343255 1006203 1887307 4613101 1094453 1687862 2179718 1174091 658357 686606 1024438 382009 293998 156748 229322 223623 371381 383356 559999 123996 186667 210317 333055 118959 152005 62093 98915 26087 8169 22341 44924 745148 582004 419992 464264 563780 704802 324408 532149 118283 139971 57996 88344 19144 71724 18465 2-Aminobenzoic acid 2927360 778644 1183814 8394324 138594 1140744 1882395 349947 144592 220478 851295 758643 792852 923548 6958698 5748332 8896047 7747775 965683 2065128 272213 807905 620152 614212 667826 782260 163801 231266 3588564 3418583 1688116 3028007 3095276 1447323 680176 438564 140852 231022 351528 1861156 1125387 509831 500945 Arginine 952528210 826349025 468804375 1745456334 2221710776 1469333256 738682103 1045554252 1055810572 618055013 1329463598 485640059 674360846 486227028 361588373 1092481422 365896751 643833799 786287685 830277192 1597849568 2070761386 2833978216 708592486 504222562 611792418 709490097 180353882 187599698 161776005 187267646 1658822074 1463706620 977522046 1769534917 1515788864 2212535659 2134226811 2245962605 396632614 389761024 394696557 455737119 346878843 626950064 360826594 314730731 Asparagine 1586942 984117 2553468 125796626 89082858 77269432 22923044 146129384 116842502 102343657 243768346 54006851 51658276 46091189 62344505 68126250 65449915 57180986 52677635 23904544 56967858 47782277 143564976 503912 446761 448287 974853 687083 686503 516717 575807 19757401 5375372 16455016 11683780 68371525 72562593 48012285 49458386 188324140 202665427 236139641 145210352 111205840 93723214 122941174 39073483 Aspartic acid 96049223 177925035 79171469 32373953 15339757 14793824 6488693 5173941 6087327 4393097 6692298 2471333 2869765 1605703 1642293 34453544 64836430 33744749 63955712 3523744 6780924 4658301 45702338 5635241 3474747 3544157 3313713 1705403 1582672 5981956 23653487 38211464 88575264 52324751 63123438 27489418 25930142 10679720 28092411 5626466 2755688 2147123 1554563 4289217 6254694 3773124 3276600 Beta-Alanine 48813713 38765926 48457078 59303955 25625681 28419378 16512818 8386306 6650697 8486656 20393026 7320805 10405633 6243638 6988368 29732972 30954274 28326064 29282496 12274810 18492725 14333536 61468627 11867945 8273820 13442054 9050819 7009024 5535620 9828928 10618892 20257823 33217659 38967789 28224866 42100385 60546990 29283783 64968840 14354412 17427018 16828348 10429145 21584895 24776047 25564439 16036923 Betaine 278932654 228987616 364567832 261025497 227460979 268262194 226053172 927484667 670477832 798395245 854512428 655839937 503558755 535525803 451642836 364555309 340279133 257075989 328827542 235419759 267850614 258776174 203411074 562160092 444401347 599532102 376403513 405642889 386633768 422611294 433334352 427752994 460779825 459048306 246655132 256776833 267753331 249644799 345095605 580739515 987201218 652719213 627231507 602578751 760291560 592564163 681494727 3-Dehydroxycarnitine 4629093095 4033174107 5223069861 1715290422 1793859131 2242746169 3844532387 21849647 19358644 22129440 21786392 25763176 17717392 27851387 19574227 1154437073 2798713060 1437188879 2772623775 1664267903 1713631852 3522520742 7721826174 409815155 395450286 751295255 321209345 334830809 273448084 617096229 746652189 4677411582 3626295954 4185865510 3418884971 3472981548 2874853963 2483363266 5018789882 23119380 26659383 21265553 21548509 692717041 987623814 34556113 862710826 CAR(10:0) 47381 273706 29771 57137 11798657 8142512 10882707 13182753 11313197 16846193 15592470 8934051 48086 18960 1236872 652080 1274730 1367955 1578549 2253416 1238587 1608692 42803 116287 7030 26179 13026519 8840729 13851132 12137389 12721875 14714452 10821666 11346355 CAR(10:2) 529385 209979 134078 105131 3318547 2620486 3958096 4024987 1454418 3146778 2416910 2107282 1793780 1310434 1942722 1664078 1182867 1582062 1774046 1585280 41529 179097 206211 5976830 4413050 6762785 5025549 5569984 6106684 5313150 4506238 CAR(12:0) 62551 270769 1280660 2895835 1364919 615267 44380823 27086942 54271864 41978944 21161272 36243267 30374659 22854357 635516 8817318 8978086 5477125 6403130 9857812 13085873 6722586 7915157 420628 714631 240471 425129 872513 368989 1872699 1122158 34497973 31139010 35824468 26461035 29101911 33896079 20553701 29344560 CAR(12:1) 269701 2061914 84678 21274837 12648604 20797677 24614280 10816379 18050346 12791551 11069321 2583251 2140666 2737574 3013911 2817335 4629253 2760865 3134080 735441 360553 1466104 13758465 10876130 14726507 11289505 14577299 14564776 11698396 13895556 CAR(14:0) 1231904 1048346 2216908 4740284 11074885 5360387 4149791 49469933 30503946 56665008 54828124 27239764 40175750 31115229 28339357 2583488 637137 624340 1286939 979757 634697 373434 1354833 14850431 16334416 4130350 7745252 15544529 19833304 10582516 14425116 1366494 2223038 1892272 2555202 8577439 2344078 14236198 6047999 46492720 55818381 54200139 40490429 20891167 27455919 19831740 23635555 CAR(14:1) 1138712 596250 2716064 8051331 15780241 5596282 3713810 126235284 70188459 116009549 139810448 59281839 102570973 45543911 61859122 3541983 88131 351114 742009 80487 11747 42641 14644413 14906163 11817631 12182845 14664752 23720785 9529664 13542531 1988717 4304937 3102418 4210185 4162931 2493753 5691487 4423664 36354844 41124589 41579790 31962268 31606316 41684671 28952241 38075861 CAR(14:2) 27093 95479 12056146 4742486 3413970 7585225 40347387 23055667 40948148 53010145 27586577 38157506 20246909 23642719 946035 5795018 4696882 7011888 7901339 7459828 10847275 5779436 6160892 959100 1607535 3438977 3924136 262907 393597 600933 597010 21178630 19154799 22165088 15048737 21358840 37048151 23243200 23720811 CAR(16:0) 3802827 2598365 5488240 16445478 43035887 21616490 24118732 81034030 56474632 102082517 108167814 55794201 61576420 51182895 56071876 3766959 1946941 1768606 4558996 9996292 6212498 3914567 4064155 19934704 19559125 7923366 15839315 15443526 20431785 8062928 13817183 3066306 3712971 4598362 4491785 15435202 6683822 16800947 12050502 21044923 27544123 26495435 25680904 12063072 12414068 10848215 16406176 CAR(16:0(OH)) 1305287 397127 1979268 4080731 5094921 3774113 1684620 8986263 5430821 10414267 8723934 9701976 9989176 6729123 8538113 546547 224995 1071677 1107298 315169 177864 275070 1261371 2466071 2778310 1899947 2096061 1907903 3800382 1582900 1992184 1446754 2325353 1345910 3255927 13087923 19121836 14617222 16542156 5892185 4088052 4416475 4091191 3280023 3382607 3487269 3278402 CAR(18:0) 3507775 3344408 6757239 25047344 36429285 36871039 52556533 50345887 41039829 69376746 65140138 34899629 38457928 47323644 42632701 4005340 3563405 3184456 5768987 26954810 16756495 14656783 11379597 24378068 22705696 11012633 19492609 23004425 27237988 17789405 19418434 2229041 3529247 3063352 3258087 35486092 18911618 45293623 39071665 29671255 38231904 40607812 35683230 28245809 30395201 27148845 36678942 CAR(18:1) 5085271 4371292 8201468 35664621 84085806 28138817 56436741 78199673 47171445 85364656 110061991 79021949 70877207 38581376 64359423 5627413 3514187 2727950 7477828 6698052 4861257 3258467 2498084 8261216 11122784 3949824 9665821 7084126 13334757 3917213 8583921 3002125 5556442 5004717 7269056 10529424 7369591 11835542 12267965 5540445 8485933 5880251 6484888 6204665 5606035 6235650 11172343 CAR(18:1(OH)) 4909643 1953261 10852016 9881630 13449876 10024889 10151730 18807011 9031225 17393203 17194090 15396705 18073888 10761827 13593107 5328983 1322172 2967931 3898385 303011 287991 179430 844917 7096882 7208440 5697405 5439880 2827500 5340245 3291594 3265522 18497754 35669256 28478377 44158095 10566391 12302450 12798606 14367663 7413374 7577987 5936704 5050485 5009560 4290657 5245094 4932813 CAR(18:2) 2759382 2082582 4929178 11362231 22199858 7219554 16161605 39652420 23201307 42941071 56127580 40424203 48346369 20001282 31916112 4604826 1189776 1435378 3041586 1191823 656174 477676 480913 6526013 9075927 4638249 7216180 4485164 8141094 2833199 4223544 2867873 4959074 3210935 8209179 4035364 3303609 6022014 5238760 5129293 5655058 4085162 4354443 4658502 4139361 4678023 6442430 CAR(2:0) 29391218 3375845 66758496 18989791 16466568 18815333 13912828 165142102 54725841 94300316 124916001 40120821 81131038 44923790 35903245 32898844 4109256 5779677 19365555 4661955 3086459 8788511 10399447 9877230 3089225 5493379 16612776 6613478 4253230 9308345 3680207 28720224 238822562 236217006 31310706 16569513 79760530 37427522 128069828 198733748 200631632 140610618 152164905 151087013 175592337 108427634 157370497 CAR(20:0) 96435 205450 364440 395521 635519 592213 1635809 373028 159707 391885 408197 236462 224563 284438 323549 100969 340680 256325 337594 1364034 408196 657638 281611 277290 65948 61406 72454 17247 35873 123374 349099 241917 91977 61896 478213 207495 386320 735806 166881 106334 50362 50239 87679 267303 143532 CAR(20:4) 200118 227042 588966 2443692 3595866 2178653 3544070 3895809 2316608 4354754 3363749 2875440 5547451 3343001 3837824 232423 112121 143383 657002 147145 16682 1005170 1021011 753653 1151230 660328 1005195 504284 686016 156782 440544 236545 868625 451673 157606 973136 1384630 1574586 1102581 982324 487135 3155216 2893882 4103655 2414282 CAR(26:0) 4577 3809 3324 CAR(3:0) 2587321 3617931 4536782 6418218 7128436 2411561 3114701 2503568 4247839 2458624 8657306 11797556 12300122 8384324 2107709 118765 224584 885356 272257 345375 103910 6970021 4442598 6303127 13463930 1427427 1457479 1731796 640719 1590125 10612707 15705091 1459880 1546985 9124653 4512118 11540752 10848078 12421993 9049828 9657233 21370637 29289831 17118493 26325706 CAR(DC3:0) 915363 433608 1861450 941853 597326 640023 897620 594585 589705 868021 970718 551702 453090 688426 484462 273069 256808 122762 854444 517802 1620328 593306 802031 962233 1035395 1733531 941141 977866 1142642 979092 568055 2341306 2786599 492783 1034333 6297301 4058407 2566696 2461710 1159057 1359089 1646567 1678267 4005074 3957991 862165 1089123 C3-DC-CH3 carnitine 379669 2127027 2172425 1887184 3181139 2360249 1741832 3023048 2662621 3188211 2845728 4279029 2990107 575867 44846 65886 907384 2103375 677813 695245 2686931 3356506 4523858 2965052 3219671 3384546 3623550 2453584 4017402 4359087 1502092 2076633 9312480 5615285 3877497 4494208 2734141 2912225 3331349 3491000 8722143 8628699 2404358 3911749 CAR(4:0) 15366849 996023 39995917 30332425 15630154 26833832 18740668 16205322 9947498 12288291 12476665 8093596 11938864 10214380 7099363 24706436 571006 2218415 4564360 4881071 1583744 2602879 744505 2006655 1717466 1747270 2721204 1994317 2056625 2278690 2171727 21784245 235632747 218784994 16814715 17885440 86217367 45850949 122489152 13266758 13377783 10850437 8450576 11707674 16648862 10579653 13732710 CAR(4:0(OH)) 1289479 5266288 2494366 1216487 1415539 1003347 2613141 837316 1417686 2527930 588831 1257767 523135 509157 1331090 331582 1539710 322059 93520 864184 864738 950681 963418 1358897 976300 638193 564553 1861306 1712330 1741296 15211924 9529742 1665906 1136227 6578973 2452855 8051028 3142845 2725406 1660951 2768543 1692365 3129876 1564822 1892872 CAR(5:0) 458261 215730 1434018 11526683 10727436 6997115 2755613 48162901 46433215 55340569 29449367 25845327 52851794 50999570 35438700 3270982 103607 218724 403917 1070147 689948 613688 334937 47796704 29909608 32779789 47159579 47997752 45764574 69529625 65376638 2678141 10073511 17062785 2279206 5782852 11695768 7958269 13392980 119390556 93929811 141873841 96329579 87990134 132918538 108254732 103475357 CAR(5:1) 64230 33831 16124 869988 646348 873669 784817 362120 571171 474064 385314 3334 5992 445117 309067 230763 462049 433807 572474 535096 420719 150848 52173 7249 29835 40022 1672945 1237612 1633033 1281432 1241630 1303968 1023941 1225565 C5-DC carnitine 121390 30371525 13200531 16905431 22972035 8350513 9509396 12799738 11677533 18585061 16830813 21150041 17499725 1884370 151951 248182 3006416 5293924 1236601 1583974 15963273 16839043 23950007 14530074 16150191 15784588 16718701 10857599 14830241 20617877 9366704 10415571 36301220 17049104 17838692 18826035 11094144 11841417 10776136 13858905 30235112 31009181 11774109 17634089 CAR(6:0) 142025 107322 137572 102628 471200 230195 183250 7611041 5392084 7707143 8361395 5545934 9953281 8133522 5668517 542000 134844 81381 39882 122623 145618 100570 48403 915150 575680 1087760 1079596 1079922 1504375 792058 1100774 266292 1160978 2989330 306058 162127 302598 292983 461668 9515950 6133071 10194133 9612765 11353752 15701575 10821284 12071639 CAR(7:0) 28736 451033 301200 492500 402687 45538 89801 154581 80662 65125 82526 135171 126737 57899 26495 17082 325949 343083 152938 305044 540354 202149 107466 156158 40579 CAR(8:0) 9096 93004 3187257 2636755 3624248 3805115 2277032 4567251 3437171 2373740 17824 7490 6753 154025 47446 234105 263053 275715 476488 89261 105529 32252 4067773 2501338 4781822 4937385 4482435 5549376 4470764 3954537 CAR(9:0) 366050 306700 414535 366873 193395 408319 309054 218641 97907 80533 134638 122081 81193 80240 156690 124748 489651 261577 445421 439368 528175 756010 714352 622404 3',5' cyclic AMP 11360 7424 7959 6704 Carnitine 267186168 246886137 571162535 684415433 937089801 1108387200 588546118 433251757 354690190 512121421 605965781 723251699 431994867 1151419098 536413594 221670860 113944703 89026193 182588085 64363892 44322365 97111355 440730107 227782654 182836986 166978848 207949124 377548210 281133091 606239936 602727005 343313257 969796730 1258645945 448463557 263679961 525027535 485344637 584908583 726910391 664139402 661883977 552727789 833900566 923947025 1549902173 755167841 Choline 3123547570 5477035347 3179365332 2317507499 2390707737 3809713856 3039496806 23907531308 17291899739 18974067268 18140576862 1657666435 1814365918 1343137900 630625606 2277505510 2654472043 2148546428 2337589327 732722446 592981926 1629587903 3102021847 865963924 726470800 1070582723 2219195963 1579935360 387879033 1265567451 1134693064 2141335024 4725905000 4467635288 1808160561 1356679060 4481121623 1893068414 3426581521 9795132908 13614430646 15145427387 10499106077 1296826678 1101237773 804044776 677498014 Citrulline 499933001 281770320 558144707 461360910 122466614 291519801 203912672 21154961 12995084 18002075 31376729 22529316 25306163 29375207 21157971 119929643 299216503 219834751 248383436 41766238 35492265 40290367 119266086 7435402 3666316 10930969 4056104 23676334 13417475 47774966 49347094 119840767 307656502 467997966 80902724 202646349 177492969 96352940 224703391 62550878 54423716 41829450 29694827 61000311 74989449 66226281 53467219 Cotinine 14953806 5242992 11322269 8744681 8808159 4963187 5927269 6311074 6578130 7009458 6674677 2989456 7222515 4808569 5996242 13991709 7664934 5483358 4399809 6752914 8022158 3711279 3948839 5699002 6886282 5896377 2917209 15745226 6803744 3779157 4043211 5598708 4294399 6684970 8528885 3258707 19467315 6946771 8493126 4227863 10294659 9455342 17981860 5559899 11018125 7334499 2891993 Creatine 25596 63125377 645255988 441565861 307530558 613207035 347565140 2673365184 3271353317 3557387975 4384966302 3605959955 3598970420 3409983704 3263076087 560332181 79549873 42456048 243832638 382674257 864140144 377446942 959886527 4004896695 3802788188 5128134791 4935694186 3884799858 3391663727 5281207930 4613066647 228485055 1314579755 965269863 141963183 1879578193 1447261420 1016830418 1472430983 4955082703 3789209018 4009789200 4290611121 5264182411 5082674210 5359380647 5413319812 Creatinine 24316131 23648153 74243464 93324402 24737667 108083622 12983146 1591345733 1604164773 2243900909 1756537398 1230306438 1104244836 1525934579 972119076 2059926071 21150732 17982777 320608112 185700175 1626444885 118392471 222424501 2208469868 3056059468 4020466137 2628930856 3113049944 2911165938 2428931853 1148716125 1690985698 68133371 319889534 64305658 4941564218 3876658760 1938230648 84857529 1330227317 2043905962 2744770735 2754621679 5771773438 4492369302 1195659377 2164262992 Cysteine 5612 571765 264618 287470 1142628 186208 60506 63863 90072 20867 13792 475884 448501 383420 531683 247669 205280 418439 401409 616885 428439 404487 273839 519326 449501 260044 320263 Cytosine 387823640 49070521 86463925 119382330 83982263 133678176 43996774 533116342 759192312 661520541 834589843 9194922 11296460 28928937 6691301 81251196 50378655 57649312 58560995 118714321 136618090 251626767 286433607 20760122 18932605 43643842 49888095 1262896 1455995 329678 293031 80696495 49391263 60992828 84438917 187209812 182969058 258827911 116485937 432574281 346844198 423370789 488450379 7339183 5833168 6260514 4458725 Dimethylglycine 1336161 3582163 7174893 1437465 1488175 539996 1631427 534034 514034 1127126 1027591 1008995 588320 1413538 654823 1478068 2562294 725105 1857352 333302 303209 404510 157789 664456 460357 1874665 1191051 468034 440845 1661347 1698650 5532946 8185924 32112679 6143027 1374289 2956353 773890 2095364 1366995 809974 1022481 1394388 1583752 2346280 1073317 1583720 Gamma-Aminobutyric acid 3712993 3624868 3564061 10526608 5430685 5488782 4388417 524700 305661 339830 1114964 6485404 6594712 7380741 9207102 12203652 4991837 3291654 4983840 4402079 3926881 2637231 12185863 2022692 1169486 2881996 1126044 2594690 2141257 6597890 6511274 4602458 3505369 3837205 2644981 4056931 9664434 4379746 6780701 246185 364277 195045 184296 20777399 28746367 30236276 20189398 Glutamic acid 814339899 851312016 949895044 386185111 345712164 288024779 154114962 212442646 181590168 184349352 254000199 232280379 244157738 207331923 198667271 322623702 687577653 406430995 671917540 57069131 161046607 165210537 646280761 91950540 58186807 70215232 76176444 55556555 38867981 114293212 179380711 573208127 893942768 853633596 872996440 313083595 418435423 222270979 457446909 148859879 121314635 121469756 86856485 81792980 142204009 100243072 99428479 Glutamine 153702233 118874871 124753358 389558251 208890155 216081509 89195839 256800899 207546097 177666535 479979394 95830050 93917472 79805326 95328323 251626465 237480959 215725464 280605118 70795990 146417615 148067466 430449990 7351492 11193234 5206860 21756874 4238823 6423682 3085555 3798616 201947626 263268216 270278439 130148068 242308857 270434129 153529288 267643988 430679273 459811472 535335565 327891936 12709724 20536257 6982645 12630214 Glycine 18271106 17886023 18294607 26688435 21420243 20248943 4311317 19053646 18353278 15404440 43448814 14337674 11946648 11503702 16889998 14551700 15201225 10993063 12289400 6541513 13153099 11746726 41552490 14650790 10276689 15435658 10139297 12768408 11611071 22034587 31543081 9925927 18455469 18151388 11566333 11544364 17466352 7647123 17994256 31033184 31501108 33533386 20634592 38525603 54362740 48190008 34025357 Histamine 855815541 527556571 848406641 13638913 4269006 5576381 4183609 3433339 2588367 3400128 3219804 3036577 3008231 2909096 2010470 454255024 234250122 587297962 556418261 4880339 5119467 3961620 6153818 17228022 9901222 15917990 8597799 3720049 3888319 3255861 6046638 201261451 140217250 308669848 375157717 22788893 18113247 19776285 15299968 2701095 3122687 2683978 2453165 5507046 5453276 3203567 2806746 Histidine 114697024 82310888 89670364 320163151 85613224 128337534 67671289 258136872 78173638 202174888 200027250 16283137 39769605 24413136 11340232 92319400 72579470 69031419 69694454 26714257 58133900 50713260 136603617 39461882 22011785 36743116 19838902 9394419 7148434 12119313 12419481 60222711 118334490 122887983 68574296 89275352 99133211 79147998 114066540 163621135 178638778 154493343 113499042 34681654 27924246 22395385 17487912 Homocysteine 9700 10492 11512 5735 7366 30957 14562 6878 5191 10558 8446 13016 12071 10381 8380 7175 11318 cis-3-hydroxyproline 52277742 60980763 56113774 1909401 1138740 1212167 1051106 4497804 2690918 3163092 5442363 3213434 2227997 1528798 1752591 22848548 21920044 29114125 53669707 657278 893514 759726 1120793 1392238 1620690 2148009 1491563 2342911 2193100 3112383 2936681 27539196 20023217 35666021 28289420 1236763 2444400 828413 1153507 3015299 2937563 2514631 1887986 2388656 3676490 2798432 2618194 Isoleucine 930657769 787707635 1125037876 2002301519 1592518910 1461357509 638005637 554398515 438631866 439675125 994532540 426143376 460041088 393674063 420965344 824549159 1061068468 855342101 721212401 589572382 1069389921 1068220747 2727784885 662047739 443989720 670015995 593597774 481758257 398560230 725752569 928697120 433654613 915950366 886435716 460510582 1091030540 1675887010 786813914 1188124344 759898095 984209305 1295036316 616163851 1141912185 1820640164 1834340819 1200328505 Kynurenic acid 20851323 5671773 25491884 57659501 2558711 7352747 28231686 66454404 100612750 101875215 111042837 55256697 36512909 35053554 40591510 6648367 2961054 4552254 3445403 2008914 11895653 4865719 2477005 19831157 19415511 18298361 18909342 24428389 20844038 15550617 11347245 18189539 1711501 8982382 7010434 13180552 22889648 19041737 19240819 45924960 21260802 22414142 28858603 18426271 22126426 14993919 14124864 Leucine 916741936 698614419 918511535 2182621724 1482324125 1583917081 615830137 459998537 271964828 249790256 637779951 286538550 469458593 294901280 264934141 980534516 986853514 834727518 737936856 615890269 1033400728 1078080185 2534954448 560949351 326133062 467537255 504263575 333770411 279815819 496461084 591466568 540610838 1099273433 1127134722 556448437 1214384313 1880866457 1023257966 1411155245 504381043 692666399 758376749 334457844 818944595 1238672595 1153545027 747634304 Lysine 759228439 490393913 664480516 1881983756 1112834991 1162238270 694643877 454035134 355881733 295392851 820347719 203304638 278576130 216919257 210258387 453060761 473007653 511304093 403389445 240392928 541736608 714537654 1522895805 158012243 129826669 129981619 118991930 111312251 93202685 202431601 228165894 322262120 726754337 670124684 411211288 635346929 816415596 538899072 780395961 671397841 638668708 620622716 404854366 319538600 440271701 332163201 142592247 Methionine 526758358 364157115 490090284 929491666 631378099 649009847 281411893 129655744 83251704 85355409 209582098 75717520 87988472 75946009 59822817 296127866 417776346 370773671 419588827 179661476 323846111 420268880 1095228050 156803583 86346887 156650461 160000719 72687709 57878872 114315071 111749269 309925558 505082168 622994829 335944222 549945782 934590726 462989943 727501333 142306099 181600831 202672942 111844525 161923772 270260010 260498959 175792585 Methionine sulfoxide 16617374 13440651 15675375 7817646 7233259 9856074 2103190 1213777 1188461 755291 2937473 915394 1889297 1465893 1131863 7169415 11911743 9907133 10759933 3549353 4900921 7076438 21066590 2714447 1244793 4297174 2794085 1651639 1395059 2444897 3513698 8047231 12518251 12401919 9134705 15806744 13836163 8827466 12957145 6257014 5289831 8608705 4583258 13236922 8595009 11489814 6996109 methyl-hydroxyisobutyric acid 2169171 3134745 1321352 1992960 1977106 2161615 1600592 1372868 2514854 3115900 1302618 1748945 225030 3309017 269654 661305 3234965 3401540 2776671 1180100 1620126 2419753 2388884 4565534 2386376 1674660 2479747 315512 2021291 2590999 2748145 2361415 1756862 1821970 1933896 1857335 1968196 1230882 1747667 3233888 364176 642023 3232379 1002602 2394051 2416807 2472793 5'-Methylthioadenosine 392612 196003 1271363 7045611 4424964 5853586 3239168 21751423 32239277 27377749 20227734 4540698 8202796 6032233 3568891 3565921 12233696 1222605 7893236 608840 1511498 1553465 3483031 3212150 5342424 3504696 3359951 322535 1256471 737797 331080 7051408 13219912 12288482 17145674 5072727 2443924 2133446 1518616 33973281 46845617 70255088 68054460 3282275 3186310 1757449 2432496 Ureidopropionic acid 2173719 1966513 3859001 1554113 2810740 3231837 3271071 3023503 3410229 3402679 3061232 8386222 9296064 8818702 7731796 5746619 1221088 879127 2315159 851947 2164879 757730 337134 1333816 1915245 1553790 1015847 2324976 1996770 2521531 2523891 1464154 3269077 2618408 2473901 3348948 3758794 1687364 1912455 1028087 690132 878235 928555 1675757 6351071 1224854 4601842 Niacinamide 25233592 12003818 26328924 38409459 9260069 9521907 37609690 15638967 15027785 10597017 17834519 6810399 7654185 9598498 10710883 17875356 8513581 7813918 8492990 20881165 17012288 6077543 8165145 183274575 120955795 269662147 308570864 6015333 4556078 8130084 6975997 37874964 107053395 9758943 20195059 16035101 16208546 13791345 10629747 7715953 8050488 10009665 12057670 9790771 11026553 9011495 6243892 NMMA 22823800 15043959 26150464 16052005 10743903 13164997 7879625 39384718 26661029 35847612 53919298 6475546 6494175 5432091 5400300 19281340 15900479 17396062 23632114 4205111 11658486 8082560 7945237 6520979 5432575 7800465 3918566 5077261 3950874 9712231 11219595 16642077 38054300 22664394 19184494 9996325 12376235 6229216 8344747 49500235 56415461 43678160 39307985 22018727 26965196 19463975 15653834 Ornithine 9763511 4297933 10544351 23895117 5943177 10030757 10770329 57067290 48454546 44803864 105426897 26168293 22877930 21089806 32266662 15069873 7867910 4688381 8447371 6702429 5674849 2414683 3354572 4559965 3443038 2789018 2572286 2667515 2190079 6867869 8557315 2188125 7448643 6407952 2939847 4972696 5708555 2644089 6364856 88840684 78693999 75305860 55156634 32770806 44288055 36163276 18954153 Phenylalanine 947877598 701938205 941558087 1769875926 1118951078 1238846897 430491926 283263871 162864041 147452354 424840183 187640389 322443263 200675706 164872616 871501663 833347475 690445631 700091694 430769051 743694241 816197837 2196635619 359841134 197498594 312729126 321252122 231615388 195689313 333832313 389600887 588118422 1062361162 1262090026 574456617 1107325959 1693422318 936989428 1420194331 332983722 484002644 513845580 227851882 604900184 938909172 873634904 557130308 Choline phosphate 5222730 4278180 10027934 9977108 10968845 16070114 8542788 2133082 1731581 1098882 1799063 235323 156126 19220574 4847065 7494383 12308802 651071 2638505 1988849 2947597 933816 71246 939079 688348 240258 129820 22270902 17673110 9846932 8293111 4852027 9108124 2246019 8969800 2179028 1634365 1251545 1942030 255439 665963 416058 Pipecolic acid 70052681 54384661 58545236 24456269 13569344 15498098 12539994 2124909 1756013 1466309 2355564 2325764 1706710 2312782 2694228 31692430 34181560 35533060 43298971 5436348 8481004 9805795 6868081 4528997 2760485 12532957 3229838 21336819 8788429 34611473 25280846 61647709 62253545 96006855 71180765 15024135 11800812 28669859 11744055 2237935 2254439 1519628 1728735 13114125 12492236 13220223 13941717 Proline 1770764041 1668247310 2013817652 2154106296 2628216056 2675420353 996810462 7517898249 6589507689 6772332195 9694393020 522023825 498080076 289045143 198816490 1301748638 1928367702 1284784915 1518682622 664352639 1320940451 1635505854 3945001973 8356210762 6616956885 10220729954 6720771620 592862690 660465784 469003772 697303865 1487926142 1864117177 2483839702 1623177925 2273305229 3146736934 1682447264 2358745569 7951962460 8800979399 9603534425 7550937920 566135681 720715312 560120408 429332904 Putrescine 38155498 40694143 24676709 2778956 2869763 6435640 3066245 29717154 37326848 37667350 51529600 19463394 13165013 17243462 14229170 28104113 13983190 14473484 17387486 7810757 6887231 4086768 3688794 397229484 329876529 431282056 317590071 301369081 271252971 298801903 298612191 24277760 5822818 22001938 37478389 15580884 5654991 6386693 5863400 26990156 21891248 16772476 17334745 98653467 52316758 58234110 29503962 Pyroglutamic acid 149652 2614915 1444165 2098423 2239409 4330672 3057875 2594764 2479173 1339753 1451289 1166987 2308943 2209185 2225280 2280811 2341071 909896 1090440 819308 642566 2624382 4068631 1649318 2665740 S-Adenosylmethionine 1630465 819730 1080444 1245475 273752 1682527 1160640 1490912 618378 819308 1236509 704828 72676 1495089 823884 288765 895609 4445797 3703901 1837091 6891060 1185909 1121950 1073193 1866637 477723 339178 743570 807443 Sarcosine 18913338 17496195 13324504 29116820 23789488 29201002 10341776 6942718 5019605 3414203 8862926 3102201 4917311 3789261 3277721 16330159 18004890 16966870 22324520 15831290 32973264 9768808 37050563 8131731 3587057 6415489 6243594 3067492 3662410 5707079 6078990 14843529 17004323 24821079 11013517 16825207 22560480 21722954 21742933 9051459 9451273 10016579 7198581 8790753 11203934 14681993 7977638 Symmetric dimethyl-L-arginine 93114135 78524341 102183805 70969954 27713330 53202209 38371417 51403696 61385053 66625361 103235587 29496306 28243923 27794687 32251898 42808262 42204040 55706302 98445979 7729445 11148314 10097839 15995474 35667323 27270390 24421134 14877773 11062481 9838225 18808492 16664954 31907655 67001298 65011679 45718461 70516541 35397595 33274603 45106732 78292291 52614125 45319513 30311950 58846655 69065256 32109248 34219192 Serine 35134209 31477296 33651699 82201604 60728003 60188847 22753320 61112341 46442491 43012746 99473071 9309422 18479286 9795781 6018797 39901316 42265970 38906350 36480026 20830213 40309450 38263706 96672046 21205770 13945497 15723156 17134830 8470302 6771955 13410215 14143214 23187002 48469143 52877358 24593076 47142849 52643928 27024812 45348203 91124406 101452787 132373241 69271119 16841664 17009764 12657140 9050142 Serotonin 5467478 4205071 9665511 12567329 5013707 5708168 13562296 5104240 4453121 6721973 7045714 4118885 2634586 3061678 3704187 5394803 4370516 4280699 7096431 3630500 9306737 4879435 4673366 3087125 2942001 4405990 3155132 2977185 4149065 2145898 693469 9461201 6382521 3902333 5430601 28012435 16632029 15683380 10727523 1468035 1177890 1529785 1366285 4480703 5774478 1061486 1505497 Spermidine 674172284 144524879 344777366 6085305411 2471497402 5747655020 4089215550 65470177 209237160 150991270 688928579 79816910 179462925 245166454 93594685 118336140 154855881 263754263 175460223 203558644 827961947 876582627 559730419 111106210 153390884 23680968 32204841 22031444 27839344 26062799 11797534 132210606 178275751 113921834 194035067 610198471 622785267 700325833 171287220 38918417 81504731 18207939 12242631 22852650 25261947 19586269 22756853 Taurine 685521522 142477385 258381040 1452134173 409500525 835979166 1870503147 147344663 51160345 67889193 96796962 88277781 125872917 138715113 47575626 1986200885 180514019 509969686 300281285 1153440374 962431324 1150351098 462497407 79356822 40459732 60973657 106763922 92631273 77412493 171423979 273000534 287957600 1570247440 748811901 625786713 973718016 780176359 685626962 1001632487 112091340 74755124 64579355 78545649 156484936 234232716 110981549 172232264 Thiamine 280408764 208521523 263093714 270003307 149562208 210935380 142974982 106783756 93859699 105237961 156649881 106382376 106750081 111278111 85853724 29799593 65707623 65480997 74668677 75066729 108170144 160323262 409178975 62875495 44055239 53619652 44533516 36239008 47964444 69987457 67899035 71924686 86080383 104535773 81151918 216608253 301725119 265428652 170410766 77833626 61336247 94952057 60652105 92894514 105297999 94672551 69809047 Threonine 52314195 56752605 53980220 101911656 96270809 85291617 31434694 227464315 162688008 160879764 340916538 14679298 25727400 16315057 8995493 76414551 81645406 63841126 59348868 36033407 62810259 61293745 158733655 27676681 21244673 21775917 27456565 15731700 12653726 23222328 22699444 36715376 74364993 72894310 41010914 66137855 89392361 42861255 70985532 369257789 359221937 378695734 232656493 23330705 33147271 24282290 22353414 Thymidine 4212318 2869748 2930682 2092531 641325 920736 849920 7065232 5912951 7092513 8710477 2441670 1712154 2635791 2786164 775063 1340682 1726533 1353389 3635679 3229237 2601993 4744882 1817269 1368298 1208225 1705982 4963004 3161253 3055599 2603116 Trimethylamine N-oxide 15936984 15136546 16194954 16916249 17966173 17592597 18127232 15397012 16760194 15934130 16748801 18488364 18626573 18718394 18799663 17134372 16904276 17383546 16159303 16789975 16172249 16488326 16542906 16764665 17780784 16768977 16755068 17726308 18578042 17385915 17555804 16795833 14770074 14303648 16521752 17639919 15589258 18333356 17845956 15693947 15491318 15511603 16399792 17059977 17065845 18209929 17849520 Tryptophan 112000426 82701189 115746054 228696949 155697295 164076316 66862120 119506684 87077743 80216644 195775822 37783264 54342597 33654261 21925805 102859132 90704112 76231795 75041836 70034491 117117207 112706651 276314682 48903810 36288558 32851377 43670244 29622419 25711360 39679301 37189258 78122589 151040649 152670963 85330016 165478693 218271348 119128497 188676885 189184978 228409048 277927255 125925935 43747310 85662832 52837990 45353985 Tyrosine 180541542 134536186 176891394 299327620 197140293 213121543 89471207 77102806 56160636 53990682 144740142 39782277 44140081 38572803 38679973 138953891 151008050 126738249 140825687 79842771 126142563 147304037 362767288 81194524 49741712 85404431 69374674 49123496 39989151 49682741 57585481 114625622 176710236 219158286 105960990 198061234 303453521 175570190 275024330 127355296 149547050 177282757 86555106 51169227 54390106 49140751 56542623 Valine 1149876200 795355224 1289085640 4035657768 1098940829 2627701043 558806725 418846537 359719022 320460679 844098593 5060496874 4864217549 5355372066 4523836939 844305235 757750091 801841992 709833260 2815087611 1935165707 4796460370 4850688378 465138027 314127497 508534893 360280863 3523114420 2741823659 6058886699 5144341906 421819647 796318167 808566210 568688817 3421694574 2827258915 4760137578 2250881756 762460984 956059376 1305636437 655082510 7016773510 8444749675 7971276681 7590960040 Xanthosine 112607374 33763145 74292200 1612773 2242308 1780643 1218552 8758923 5166495 8773770 7447241 983187 1567544 1970387 1171425 3030778 4947686 12263303 7414984 157262 1143059 840647 2730203 282281 1384487 1035181 411046 634451 585968 692207 1634884 9830107 40909112 30750440 33924146 1180963 6304048 725189 2474587 4061211 4595122 4706113 4083576 447100 2562145 231844 2601898 Guanine 3477040 2741892 3160773 4021902 1202214 2061372 1119282 9073131 12919121 11554747 15664123 3171967 509412 1435296 4187479 2659940 1312533 2266185 2936685 1549533 2100180 2566287 2180090 547374 480631 1251004 896040 332090 258448 332480 314918 3992720 1272472 1011595 2982858 4028103 2419177 3925278 1631731 11631911 7635546 8214841 10822289 3531396 2853938 2764503 1549836 L-Histidinol 244616 353383 207918 86136 77784 113537 88428 1488 1470 1044 1458 11040 9715 6623 9695 49283 95391 63276 96270 28233 63038 78178 181558 6570 1317 32521 5724 1423 1293 3375 4987 362542 78891 206483 173077 77664 128960 71416 96597 1787 983 939 1188 17767 21280 16209 8828 Imidazoleacetic acid 34328 25157 27091 9173 4089 4463 9893 12983 13064 13195 29567 6987 5343 6077 6064 125294 167818 141285 227150 34258 146458 36673 28275 2611 1025 3145 1816 4473 4192 5770 4383 32556 52387 21231 18524 650463 352841 92471 86950 49559 19930 32231 23316 48408 32684 17649 16863 N-6-trimethyllysine 1167164 1013459 1159806 481735 373718 506674 290496 973419 963676 975041 1574135 690498 551068 585271 696579 775230 803777 851015 1246664 155978 301115 268332 370017 866628 743297 966895 598801 651421 503019 902608 807098 1224073 1636221 1314912 1674243 381169 472330 319884 478796 1168641 1023972 892997 814608 1236388 1776380 1466317 1183681 N-Acetylhistamine 11233275 11226907 10585166 71863 50155 39941 34624 3407 4574 6447 1508 10334 7428 11686 8159 5672565 8438332 6939948 7964820 28742 37440 41423 69808 75623 66682 190102 52341 17593 15367 17766 13229 1828756 1725898 3985061 4124132 108746 64775 98554 119225 2424 2732 3167 3740 16375 21874 6237 14185 Urocanic acid 17660560 11152291 14485967 15717755 16784196 13897927 11955975 8097061 6829242 9646800 8989258 117458 129515 119232 100626 4114204 14088052 10486352 11389093 1950241 3174733 4843410 9300414 7181814 7258622 8580980 5609914 129675 123654 183678 203378 10830410 10668207 14363664 10219950 7200629 16167805 11074389 16961920 3264864 4007293 4681780 5407939 1213139 214063 290277 214631 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time quantified m/z PubChem ID KEGG ID HMDB ID Study Metabolite Name Study ID phenylalanine-d8 (Internal Standard) 6.73 174.1363 Internal standard phenylalanine-d8 m365 valine-d8 (Internal Standard) 7.42 126.1365 Internal standard valine-d8 m366 1-Methylhistamine 9.54 126.1027 103101425 C05127 HMDB00898 1-methylhistamine m367 1-methyl nicotinamide 8.18 137.0708 103129273 C02918 HMDB00699 1-methylnicotinamide m368 Deoxyadenosine 5.2 252.1089 103059287 C00559 HMDB00101 2-deoxyadenosine m369 Deoxycytidine 5.98 228.0975 10317409 C00881 HMDB00014 2-deoxycytidine m370 3-Hydroxyanthranilic acid 1.8 154.0497 103131612 C00632 HMDB01476 3-hydroxyanthranilic acid m371 5-amino-levulinic acid 7.47 132.0655 103182993 C00430 HMDB01149 5-aminolevulinic acid m372 5-Hydroxy-L-tryptophan 6.72 221.0917 103145428 C01017 HMDB00472 5-hydroxytryptophan m373 Acetylcholine 7.71 146.1174 103061050 C01996 HMDB00895 acetylcholine m374 Adenosine 5.02 268.1037 103059163 C00212 HMDB00050 adenosine m375 Dimethylarginine 9.74 203.1501 103067759 C03626 HMDB01539 ADMA m376 Alanine 7.81 90.0555 103059020 C00041 HMDB00161 alanine m377 Allantoin 3.65 159.0512 10321113 C01551 HMDB00462 allantoin m378 sn-glycero-3-phosphocholine 10.46 258.1098 103067557 HMDB00086 alpha-glycerophosphocholine m379 Aminoisobutyric acid 7.74 104.071 103120712 C03665 HMDB01906 aminoisobutyric acid m380 Anserine 10.49 241.1293 103601754 C01262 HMDB00194 anserine m381 2-Aminobenzoic acid 1.81 138.0548 103176227 C00108 HMDB01123 anthranilic acid m382 Arginine 9.17 175.1188 103059136 C00062 HMDB00517 arginine m383 Asparagine 7.95 133.0607 103059439 C00152 HMDB00168 asparagine m384 Aspartic acid 8.01 134.0447 103059554 C00049 HMDB00191 aspartate m385 Beta-Alanine 7.97 90.0555 103158288 C00099 HMDB00056 beta-alanine m386 Betaine 8.96 118.0865 103345809 C00719 HMDB00043 betaine m387 3-Dehydroxycarnitine 8.72 146.1174 103141689 C01181 HMDB01161 butyrobetaine m388 CAR(10:0) 7.12 316.2479 126523452 HMDB00651 C10 carnitine m389 CAR(10:2) 7.19 312.2165 126531250 HMDB13325 C10:2 carnitine m390 CAR(12:0) 6.93 344.2791 10256772 HMDB02250 C12 carnitine m391 CAR(12:1) 6.97 342.2634 126531251 HMDB13326 C12:1 carnitine m392 CAR(14:0) 6.79 372.3104 126525344 HMDB05066 C14 carnitine m393 CAR(14:1) 6.79 370.2948 119740108 HMDB02014 C14:1 carnitine m394 CAR(14:2) 6.83 368.2791 126531256 HMDB13331 C14:2 carnitine m395 CAR(16:0) 6.66 400.3417 11533119 C02990 HMDB00222 C16 carnitine m396 CAR(16:0(OH)) 7.09 416.3365 126531262 HMDB13337 C16-OH carnitine m397 CAR(18:0) 6.55 428.3731 114526403 HMDB00848 C18 carnitine m398 CAR(18:1) 6.58 426.3572 126525343 HMDB05065 C18:1 carnitine m399 CAR(18:1(OH)) 7.02 442.3521 126531264 HMDB13339 C18:1-OH carnitine m400 CAR(18:2) 6.62 424.3416 114524024 HMDB06469 C18:2 carnitine m401 CAR(2:0) 8.62 204.1229 104293557 HMDB00201 C2 carnitine m402 CAR(20:0) 6.46 456.4041 126525702 HMDB06460 C20 carnitine m403 CAR(20:4) 6.53 448.3415 C20:4 carnitine m404 CAR(26:0) 6.26 540.4983 126525680 HMDB06347 C26 carnitine m405 CAR(3:0) 8.27 218.1384 103124850 C03017 HMDB00824 C3 carnitine m406 CAR(DC3:0) 9.42 248.1125 126524351 HMDB02095 C3-DC carnitine m407 C3-DC-CH3 carnitine 8.53 262.1283 126531166 HMDB13133 C3-DC-CH3 carnitine m408 CAR(4:0) 7.95 232.1541 10298479 C02862 HMDB02013 C4 carnitine m409 CAR(4:0(OH)) 8.8 248.149 126531160 HMDB13127 C4-OH carnitine m410 CAR(5:0) 7.72 246.1697 114526391 HMDB00688 C5 carnitine m411 CAR(5:1) 7.81 244.1541 119740109 HMDB02366 C5:1 carnitine m412 C5-DC carnitine 8.29 276.1439 126531163 HMDB13130 C5-DC carnitine m413 CAR(6:0) 7.51 260.1854 114526397 HMDB00705 C6 carnitine m414 CAR(7:0) 7.39 274.2009 114526488 HMDB13238 C7 carnitine m415 CAR(8:0) 7.32 288.2166 126523574 C02838 HMDB00791 C8 carnitine m416 CAR(9:0) 7.21 302.2322 126531229 HMDB13288 C9 carnitine m417 3',5' cyclic AMP 6.98 330.0608 103024045 C00575 HMDB00058 cAMP m418 Carnitine 8.79 162.1123 103585549 C15025 HMDB00062 carnitine m419 Choline 8.22 104.1074 103240245 C00114 HMDB00097 choline m420 Citrulline 8.37 176.1028 103590387 C00327 HMDB00904 citrulline m421 Cotinine 5.01 177.1021 103189391 HMDB01046 cotinine m422 Creatine 8.32 132.0767 102851574 C00300 HMDB00064 creatine m423 Creatinine 6.47 114.0664 103114987 C00791 HMDB00562 creatinine m424 Cysteine 7.32 122.0271 102851557 C00097 HMDB00574 cysteine m425 Cytosine 5.97 112.0508 103179050 C00380 HMDB00630 cytosine m426 Dimethylglycine 8.54 104.071 104222226 C01026 HMDB00092 dimethylglycine m427 Gamma-Aminobutyric acid 7.63 104.071 102735 C00334 HMDB00112 GABA m428 Glutamic acid 7.61 148.0602 103059048 C00025 HMDB00148 glutamate m429 Glutamine 8.06 147.0762 103059028 C00064 HMDB00641 glutamine m430 Glycine 7.94 76.04 103022976 C00037 HMDB00123 glycine m431 Histamine 9.15 112.0872 103171935 C00388 HMDB00870 histamine m432 Histidine 9.35 156.0766 103182080 C00135 HMDB00177 histidine m433 Homocysteine 7.04 136.0425 103158368 C05330 HMDB00742 homocysteine m434 cis-3-hydroxyproline 7.9 132.0655 100079 C01157 HMDB00725 hydroxyproline m435 Isoleucine 7.09 132.1019 103059667 C00407 HMDB00172 isoleucine m436 Kynurenic acid 5.25 190.0497 103235692 C01717 HMDB00715 kynurenic acid m437 Leucine 6.96 132.1019 103023962 C00123 HMDB00687 leucine m438 Lysine 9.4 147.1127 103059399 C00047 HMDB00182 lysine m439 Methionine 7.04 150.0582 103059281 C00073 HMDB00696 methionine m440 Methionine sulfoxide 8.65 166.0531 103115155 HMDB02005 methionine sulfoxide m441 methyl-hydroxyisobutyric acid 1.89 119.0703 10298667 C06001 HMDB00023 methyl-hydroxyisobutyric acid m442 5'-Methylthioadenosine 4.28 298.0965 10298231 C00170 HMDB01173 methylthioadenosine m443 Ureidopropionic acid 4.16 133.0608 103187286 C02642 HMDB00026 N-carbamoyl-beta-alanine m444 Niacinamide 3.79 123.0555 103326781 C00153 HMDB01406 niacinamide m445 NMMA 9.37 189.1344 HMDB29416 NMMA m446 Ornithine 9.38 133.0971 103241659 C00077 HMDB00214 ornithine m447 Phenylalanine 6.72 166.0861 103059644 C00079 HMDB00159 phenylalanine m448 Choline phosphate 11.28 184.0732 103059512 C00588 HMDB01565 phosphocholine m449 Pipecolic acid 7.97 130.0863 10298256 C00408 HMDB00716 pipecolic acid m450 Proline 8.1 116.0708 10248984 C00148 HMDB00162 proline m451 Putrescine 9.34 89.1079 102851508 C00134 HMDB01414 putrescine m452 Pyroglutamic acid 6.9 130.0498 103524636 C01879 HMDB00267 pyroglutamic acid m453 S-Adenosylmethionine 10.17 399.1441 126523864 HMDB01185 s-adenosylmethionine m454 Sarcosine 8.11 90.0555 102851555 C00213 HMDB00271 sarcosine m455 Symmetric dimethyl-L-arginine 9.64 203.1501 103839531 HMDB03334 SDMA m456 Serine 7.68 106.0502 103059495 C00065 HMDB00187 serine m457 Serotonin 6.28 177.1021 103165719 C00780 HMDB00259 serotonin m458 Spermidine 10.64 146.165 103162190 C00315 HMDB01257 spermidine m459 Taurine 6.1 126.022 103545120 C00245 HMDB00251 taurine m460 Thiamine 9.58 265.1114 103574063 C00378 HMDB00235 thiamine m461 Threonine 7.62 120.0657 103023885 C00188 HMDB00167 threonine m462 Thymidine 2.96 243.0973 103240092 C00214 HMDB00273 thymidine m463 Trimethylamine N-oxide 8.04 76.0764 104296894 C01104 HMDB00925 trimethylamine-N-oxide m464 Tryptophan 6.51 205.097 103058907 C00078 HMDB00929 tryptophan m465 Tyrosine 6.82 182.0811 103059560 C00082 HMDB00158 tyrosine m466 Valine 7.38 118.0865 103059097 C00183 HMDB00883 valine m467 Xanthosine 4.39 285.0828 103564523 C01762 HMDB00299 xanthosine m468 Guanine 5.41 152.0566 103022865 C00242 HMDB00132 guanine m25116 L-Histidinol 6.8 140.0817 10255841 C00860 HMDB03431 histidinol m24403 Imidazoleacetic acid 8.06 127.0502 103207032 C02835 HMDB02024 Imidazole-4-acetate m23770 N-6-trimethyllysine 11.22 189.1596 10298539 C03793 HMDB01325 N6,N6,N6-Trimethyl-L-lysine m27273 N-Acetylhistamine 7.69 154.0973 103837725 C05135 HMDB13253 N-acetylhistamine m25231 Urocanic acid 4.54 139.0501 103122049 C00785 HMDB00301 urocanic acid m24355 METABOLITES_END #END