#METABOLOMICS WORKBENCH brown_kirsty_20220526_182651_mwtab.txt DATATRACK_ID:3286 STUDY_ID:ST002289 ANALYSIS_ID:AN003741 PROJECT_ID:PR001468 VERSION 1 CREATED_ON September 1, 2022, 6:22 pm #PROJECT PR:PROJECT_TITLE Map of microbially induced metabolic changes across diverse body sites in mice PR:PROJECT_SUMMARY Metabolite profiles of culture supernatants from individual commensal bacteria PR:PROJECT_SUMMARY isolated from the intestine of mice. PR:INSTITUTE University of Calgary PR:DEPARTMENT Physiology and Pharmacology PR:LABORATORY McCoy PR:LAST_NAME BROWN PR:FIRST_NAME KIRSTY PR:ADDRESS 2500 University Dr NW, CALGARY, AB, T2N 1N4, Canada PR:EMAIL kirsty.brown12@gmail.com PR:PHONE 2508692232 PR:FUNDING_SOURCE Canadian Institute of Health Research, Natural Science and Engineering Research PR:FUNDING_SOURCE Council of Canada, Alberta Innovates Health Solutions PR:PUBLICATIONS Map of microbially induced metabolic changes across diverse body sites in mice PR:CONTRIBUTORS Kirsty Brown1, Carolyn A. Thomson1, Ryan Groves2, Vina Fan1, Ian A. Lewis2, PR:CONTRIBUTORS Kathy D. McCoy1* #STUDY ST:STUDY_TITLE Map of microbially induced metabolic changes across diverse body sites in mice - ST:STUDY_TITLE Bacterial culture data ST:STUDY_SUMMARY Metabolite profiles of culture supernatants from individual commensal bacteria ST:STUDY_SUMMARY isolated from the intestine of mice. ST:INSTITUTE University of Calgary ST:DEPARTMENT Physiology and Pharmacology ST:LABORATORY McCoy ST:LAST_NAME BROWN ST:FIRST_NAME KIRSTY ST:ADDRESS 3330 Hospital Dr NW ST:EMAIL kirsty.brown12@gmail.com ST:PHONE 2508692232 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Several mouse commensals SU:AGE_OR_AGE_RANGE 8-16 hours #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - I46.1 Factor:I46 | species:Clostridium inocuum | rep:1 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_I46_1.mzXML SUBJECT_SAMPLE_FACTORS - I46.2 Factor:I46 | species:Clostridium inocuum | rep:2 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_I46_2.mzXML SUBJECT_SAMPLE_FACTORS - I46.3 Factor:I46 | species:Clostridium inocuum | rep:3 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_I46_3.mzXML SUBJECT_SAMPLE_FACTORS - I46.4 Factor:I46 | species:Clostridium inocuum | rep:4 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_I46_4.mzXML SUBJECT_SAMPLE_FACTORS - I48.1 Factor:I48 | species:Bacteroides caecimuris | rep:1 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_I48_1.mzXML SUBJECT_SAMPLE_FACTORS - I48.2 Factor:I48 | species:Bacteroides caecimuris | rep:2 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_I48_2.mzXML SUBJECT_SAMPLE_FACTORS - I48.3 Factor:I48 | species:Bacteroides caecimuris | rep:3 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_I48_3.mzXML SUBJECT_SAMPLE_FACTORS - I48.4 Factor:I48 | species:Bacteroides caecimuris | rep:4 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_I48_4.mzXML SUBJECT_SAMPLE_FACTORS - I49.1 Factor:I49 | species:Lactobacillus reuteri | rep:1 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_I49_1.mzXML SUBJECT_SAMPLE_FACTORS - I49.2 Factor:I49 | species:Lactobacillus reuteri | rep:2 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_I49_2.mzXML SUBJECT_SAMPLE_FACTORS - I49.3 Factor:I49 | species:Lactobacillus reuteri | rep:3 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_I49_3.mzXML SUBJECT_SAMPLE_FACTORS - I49.4 Factor:I49 | species:Lactobacillus reuteri | rep:4 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_I49_4.mzXML SUBJECT_SAMPLE_FACTORS - KB1.1 Factor:KB1 | species:Enterococcus faecalis | rep:1 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_KB1_1.mzXML SUBJECT_SAMPLE_FACTORS - KB1.2 Factor:KB1 | species:Enterococcus faecalis | rep:2 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_KB1_2.mzXML SUBJECT_SAMPLE_FACTORS - KB1.3 Factor:KB1 | species:Enterococcus faecalis | rep:3 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_KB1_3.mzXML SUBJECT_SAMPLE_FACTORS - KB1.4 Factor:KB1 | species:Enterococcus faecalis | rep:4 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_KB1_4.mzXML SUBJECT_SAMPLE_FACTORS - KB18.1 Factor:KB18 | species:Acutalibacter muris | rep:1 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_KB18_1.mzXML SUBJECT_SAMPLE_FACTORS - KB18.2 Factor:KB18 | species:Acutalibacter muris | rep:2 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_KB18_2.mzXML SUBJECT_SAMPLE_FACTORS - KB18.5 Factor:KB18 | species:Acutalibacter muris | rep:3 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_KB18_5.mzXML SUBJECT_SAMPLE_FACTORS - KB18.6 Factor:KB18 | species:Acutalibacter muris | rep:4 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_KB18_6.mzXML SUBJECT_SAMPLE_FACTORS - Media.1 Factor:Media | species:Media | rep:1 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_Media1.mzXML SUBJECT_SAMPLE_FACTORS - Media.2 Factor:Media | species:Media | rep:2 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_Media2.mzXML SUBJECT_SAMPLE_FACTORS - Media.3 Factor:Media | species:Media | rep:3 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_Media3.mzXML SUBJECT_SAMPLE_FACTORS - Media.4 Factor:Media | species:Media | rep:4 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_Media4.mzXML SUBJECT_SAMPLE_FACTORS - YL2.1 Factor:YL2 | species:Bifidobacterium animalis | rep:1 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL2_1.mzXML SUBJECT_SAMPLE_FACTORS - YL2.2 Factor:YL2 | species:Bifidobacterium animalis | rep:2 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL2_2.mzXML SUBJECT_SAMPLE_FACTORS - YL2.3 Factor:YL2 | species:Bifidobacterium animalis | rep:3 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL2_3.mzXML SUBJECT_SAMPLE_FACTORS - YL2.4 Factor:YL2 | species:Bifidobacterium animalis | rep:4 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL2_4.mzXML SUBJECT_SAMPLE_FACTORS - YL27.1 Factor:YL27 | species:Muribaculun intestinale | rep:1 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL27_1.mzXML SUBJECT_SAMPLE_FACTORS - YL27.2 Factor:YL27 | species:Muribaculun intestinale | rep:2 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL27_2.mzXML SUBJECT_SAMPLE_FACTORS - YL27.3 Factor:YL27 | species:Muribaculun intestinale | rep:3 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL27_3.mzXML SUBJECT_SAMPLE_FACTORS - YL27.4 Factor:YL27 | species:Muribaculun intestinale | rep:4 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL27_4.mzXML SUBJECT_SAMPLE_FACTORS - YL31.1 Factor:YL31 | species:Faecalibacter plautii | rep:1 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL31_1.mzXML SUBJECT_SAMPLE_FACTORS - YL31.2 Factor:YL31 | species:Faecalibacter plautii | rep:2 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL31_2.mzXML SUBJECT_SAMPLE_FACTORS - YL31.3 Factor:YL31 | species:Faecalibacter plautii | rep:3 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL31_3.mzXML SUBJECT_SAMPLE_FACTORS - YL31.4 Factor:YL31 | species:Faecalibacter plautii | rep:4 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL31_4.mzXML SUBJECT_SAMPLE_FACTORS - YL32.1 Factor:YL32 | species:Enterocloster clostridioforme | rep:1 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL32_1.mzXML SUBJECT_SAMPLE_FACTORS - YL32.2 Factor:YL32 | species:Enterocloster clostridioforme | rep:2 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL32_2.mzXML SUBJECT_SAMPLE_FACTORS - YL32.3 Factor:YL32 | species:Enterocloster clostridioforme | rep:3 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL32_3.mzXML SUBJECT_SAMPLE_FACTORS - YL32.4 Factor:YL32 | species:Enterocloster clostridioforme | rep:4 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL32_4.mzXML SUBJECT_SAMPLE_FACTORS - YL44.1 Factor:YL44 | species:Akkermansia muciniphila | rep:1 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL44_1.mzXML SUBJECT_SAMPLE_FACTORS - YL44.2 Factor:YL44 | species:Akkermansia muciniphila | rep:2 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL44_2.mzXML SUBJECT_SAMPLE_FACTORS - YL44.3 Factor:YL44 | species:Akkermansia muciniphila | rep:3 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL44_3.mzXML SUBJECT_SAMPLE_FACTORS - YL44.4 Factor:YL44 | species:Akkermansia muciniphila | rep:4 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL44_4.mzXML SUBJECT_SAMPLE_FACTORS - YL45.1 Factor:YL45 | species:Turicimonas muris | rep:1 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL45_1.mzXML SUBJECT_SAMPLE_FACTORS - YL45.2 Factor:YL45 | species:Turicimonas muris | rep:2 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL45_2.mzXML SUBJECT_SAMPLE_FACTORS - YL45.3 Factor:YL45 | species:Turicimonas muris | rep:3 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL45_3.mzXML SUBJECT_SAMPLE_FACTORS - YL45.4 Factor:YL45 | species:Turicimonas muris | rep:4 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL45_4.mzXML SUBJECT_SAMPLE_FACTORS - YL58.1 Factor:YL58 | species:Blautia coccoides | rep:1 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL58_1.mzXML SUBJECT_SAMPLE_FACTORS - YL58.2 Factor:YL58 | species:Blautia coccoides | rep:2 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL58_2.mzXML SUBJECT_SAMPLE_FACTORS - YL58.3 Factor:YL58 | species:Blautia coccoides | rep:3 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL58_3.mzXML SUBJECT_SAMPLE_FACTORS - YL58.4 Factor:YL58 | species:Blautia coccoides | rep:4 RAW_FILE_NAME=2018_07_20_2018_07_20KB_HILICNeg15_YL58_4.mzXML #COLLECTION CO:COLLECTION_SUMMARY Bacteria were grown in 15mL culture tubes in 3mL of modified brain heart CO:COLLECTION_SUMMARY infusion broth [37g/L BHI powder, 0.025% Cystiene-HCl.H2O, 0.025% Na2S.9H2O, CO:COLLECTION_SUMMARY 1ug/mL Hemin, 0.5ug/mL menadione, 0.025% mucin]. Media was pre-reduced in an CO:COLLECTION_SUMMARY anaerobic chamber (Whitley A95 Workstation; 90% N2, 5% H2 & 5% CO2) for 48 hours CO:COLLECTION_SUMMARY then bacterial cultures were started from glycerol stocks. 200µL of glycerol CO:COLLECTION_SUMMARY stock was added to each culture tube and cultures were incubated for 6-36 hours CO:COLLECTION_SUMMARY until early plateau phase. After incubation, cultures were removed from the CO:COLLECTION_SUMMARY anaerobic chamber, and 50uL was collected to extract DNA for 16S sequencing to CO:COLLECTION_SUMMARY confirm accurate identification of bacteria and absence of contamination. The CO:COLLECTION_SUMMARY remaining culture was centrifuged (max. speed, 15 minutes, 4°C) and the CO:COLLECTION_SUMMARY supernatant was collected and combined 1:1 with 100% methanol. Samples were then CO:COLLECTION_SUMMARY incubated at - 20°C for 1 hour. Samples were centrifuged (max. speed, 15 CO:COLLECTION_SUMMARY minutes, 4°C), supernatant was recovered and combined 1:4 with 50% methanol to CO:COLLECTION_SUMMARY obtain a final dilution of D20. CO:SAMPLE_TYPE Bacterial cells CO:STORAGE_CONDITIONS Described in summary #TREATMENT TR:TREATMENT_SUMMARY Culture conditions and extractions methods described in protocol. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The remaining culture was centrifuged (max. speed, 15 minutes, 4°C) and the SP:SAMPLEPREP_SUMMARY supernatant was collected and combined 1:1 with 100% methanol. Samples were then SP:SAMPLEPREP_SUMMARY incubated at - 20°C for 1 hour. Samples were centrifuged (max. speed, 15 SP:SAMPLEPREP_SUMMARY minutes, 4°C), supernatant was recovered and combined 1:4 with 50% methanol to SP:SAMPLEPREP_SUMMARY obtain a final dilution of D20. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Thermo Syncronis HILIC (100 x 2.1mm, 1.7um) CH:FLOW_GRADIENT 2 stage linear gradient CH:FLOW_RATE 600uL/min CH:COLUMN_TEMPERATURE 30C CH:METHODS_FILENAME culture_protocol_kb.docx CH:SOLVENT_A 20mM ammonium formate pH 3 in H20 CH:SOLVENT_B MS Grade Acetonitrile with 0.1% formic acid CH:SAMPLE_INJECTION 2uL CH:ANALYTICAL_TIME 15 minutes CH:WASHING_BUFFER 10% MeOH in H2O + 0.1% formic acid CH:TARGET_SAMPLE_TEMPERATURE 4 #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Lewis, IA AN:OPERATOR_NAME Groves, RA AN:SOFTWARE_VERSION Xcalibur AN:ACQUISITION_DATE 2018_07, 2019_08 AN:ANALYSIS_PROTOCOL_FILE culture_protocol_kb.docx #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS 50-750 m/z, peak integration and assignment using El-Maven software matching to MS:MS_COMMENTS authentic standard library (~150 compounds). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AUC MS_METABOLITE_DATA_START Samples I46.1 I46.2 I46.3 I46.4 I48.1 I48.2 I48.3 I48.4 I49.1 I49.2 I49.3 I49.4 KB1.1 KB1.2 KB1.3 KB1.4 KB18.1 KB18.2 KB18.5 KB18.6 Media.1 Media.2 Media.3 Media.4 YL2.1 YL2.2 YL2.3 YL2.4 YL27.1 YL27.2 YL27.3 YL27.4 YL31.1 YL31.2 YL31.3 YL31.4 YL32.1 YL32.2 YL32.3 YL32.4 YL44.1 YL44.2 YL44.3 YL44.4 YL45.1 YL45.2 YL45.3 YL45.4 YL58.1 YL58.2 YL58.3 YL58.4 Factors Factor:I46 | species:Clostridium inocuum | rep:1 Factor:I46 | species:Clostridium inocuum | rep:2 Factor:I46 | species:Clostridium inocuum | rep:3 Factor:I46 | species:Clostridium inocuum | rep:4 Factor:I48 | species:Bacteroides caecimuris | rep:1 Factor:I48 | species:Bacteroides caecimuris | rep:2 Factor:I48 | species:Bacteroides caecimuris | rep:3 Factor:I48 | species:Bacteroides caecimuris | rep:4 Factor:I49 | species:Lactobacillus reuteri | rep:1 Factor:I49 | species:Lactobacillus reuteri | rep:2 Factor:I49 | species:Lactobacillus reuteri | rep:3 Factor:I49 | species:Lactobacillus reuteri | rep:4 Factor:KB1 | species:Enterococcus faecalis | rep:1 Factor:KB1 | species:Enterococcus faecalis | rep:2 Factor:KB1 | species:Enterococcus faecalis | rep:3 Factor:KB1 | species:Enterococcus faecalis | rep:4 Factor:KB18 | species:Acutalibacter muris | rep:1 Factor:KB18 | species:Acutalibacter muris | rep:2 Factor:KB18 | species:Acutalibacter muris | rep:3 Factor:KB18 | species:Acutalibacter muris | rep:4 Factor:Media | species:Media | rep:1 Factor:Media | species:Media | rep:2 Factor:Media | species:Media | rep:3 Factor:Media | species:Media | rep:4 Factor:YL2 | species:Bifidobacterium animalis | rep:1 Factor:YL2 | species:Bifidobacterium animalis | rep:2 Factor:YL2 | species:Bifidobacterium animalis | rep:3 Factor:YL2 | species:Bifidobacterium animalis | rep:4 Factor:YL27 | species:Muribaculun intestinale | rep:1 Factor:YL27 | species:Muribaculun intestinale | rep:2 Factor:YL27 | species:Muribaculun intestinale | rep:3 Factor:YL27 | species:Muribaculun intestinale | rep:4 Factor:YL31 | species:Faecalibacter plautii | rep:1 Factor:YL31 | species:Faecalibacter plautii | rep:2 Factor:YL31 | species:Faecalibacter plautii | rep:3 Factor:YL31 | species:Faecalibacter plautii | rep:4 Factor:YL32 | species:Enterocloster clostridioforme | rep:1 Factor:YL32 | species:Enterocloster clostridioforme | rep:2 Factor:YL32 | species:Enterocloster clostridioforme | rep:3 Factor:YL32 | species:Enterocloster clostridioforme | rep:4 Factor:YL44 | species:Akkermansia muciniphila | rep:1 Factor:YL44 | species:Akkermansia muciniphila | rep:2 Factor:YL44 | species:Akkermansia muciniphila | rep:3 Factor:YL44 | species:Akkermansia muciniphila | rep:4 Factor:YL45 | species:Turicimonas muris | rep:1 Factor:YL45 | species:Turicimonas muris | rep:2 Factor:YL45 | species:Turicimonas muris | rep:3 Factor:YL45 | species:Turicimonas muris | rep:4 Factor:YL58 | species:Blautia coccoides | rep:1 Factor:YL58 | species:Blautia coccoides | rep:2 Factor:YL58 | species:Blautia coccoides | rep:3 Factor:YL58 | species:Blautia coccoides | rep:4 Alanine 135588.2 210651.5 165488.3 136749.3 251817.7 271540.4 249747.4 220770.8 195712 172561.2 178791.2 168896.1 129808.1 151234.3 127420.1 143927.6 165826.2 160662.2 166168.9 166846.9 150881.9 153003.7 143757 185843.1 168042.8 173960.5 181416.3 163933.8 216416.4 145054.4 193113 192990.7 338783.7 338683.2 303223.3 342188.8 170512.5 184290.5 173549 184448.9 175200.5 136093.8 173285.7 73178.68 145566.4 157711.7 163714.8 94555.12 169447.9 185694.3 172193.4 184888.6 Aminoisobutyric acid 941.0986 700.399 1149.942 754.4396 1038.793 410.6849 939.9263 435.5767 2911.553 4470.865 5120.552 3282.836 852.5959 480.5676 451.9151 1022.161 572.7759 569.1862 810.1104 836.0662 521.5916 983.7112 1101.538 809.1741 1228.208 1425.862 1313.344 1836.384 490.9912 473.5392 613.7442 580.2579 609.5367 756.0248 404.9326 1387.714 1392.086 1047.71 1282.568 775.6885 2084.467 1149.404 763.3682 638.8976 1386.556 832.9556 622.6772 551.9944 746.5793 1752.107 843.2499 546.6854 3-Hydroxybutyric acid 372433 459341.2 472260.5 439986.2 237842.5 268210.2 240695.8 230429.2 248211.3 284144 231812.4 247434.3 236776 268884.6 227443 241792.7 220630.4 225808.8 247214.3 226193 223012.6 226680.7 206493.2 235082 243297.6 244422.3 256717.5 238116 233571.7 206189.5 235223.7 268190.3 52255.69 58007 46047.92 48998.5 342114.2 337536.8 390643.3 397924 279984.6 217096 279980.3 100581.8 246053.4 221794.5 225893.2 129431.4 279636 301562.6 293801.9 309492.1 Serine 2220634 2664780 3013939 2321364 2682695 3132993 2771263 2610989 2956007 2492458 2373604 2418552 112617.7 160102.6 115952.1 130694.7 2304065 2368909 2651879 2432247 2279853 2428849 2310180 2927547 2496790 2590773 2711530 2426931 2654436 1945955 2339287 2672938 1123299 1169602 1106094 1187519 1663768 1829698 1687521 1934483 2840999 1852737 2771641 877896.2 2090419 2162497 2372480 1156112 2380536 2581901 2469550 2697671 Hypotaurine 1260.99 2008.492 2485.428 1373.767 1880.145 1322.49 1468.292 767.6022 476.0292 1734.732 1387.811 1749.368 1381.279 1852.92 480.4304 1448.823 1149.977 625.5801 1838.053 1498.212 1362.911 719.5505 774.9697 1813.888 671.3654 716.5854 1425.005 1551.492 958.6609 1073.751 1322.072 1708.323 1172.182 2071.485 1936.249 1621.157 1709.861 2105.345 3047.214 2900.859 1064.246 1259.577 2081.131 273.2423 1275.742 1245.141 1267.049 855.6644 1615.19 1416.57 1007.773 1585.312 Pyrrole-2-carboxylic acid 32152.94 37958.28 42792.25 26402.47 25985.34 29479.17 28634.54 28582.4 30496.06 31765.37 32900.23 33620.04 26042.9 30989.23 31476.83 28795.9 30217.72 28392.1 32212.05 28099.27 25835.08 31255.48 32628.43 34608.28 30566.99 32374.56 32287.94 32727.53 29831.56 25192.85 27195.22 30867 35967.85 32605.49 35683.62 32255.28 32427.82 31495.63 28102.6 35349.75 34078.98 23753.88 27714.65 11968.66 32598.31 27165.1 31873.98 14479.19 29188.23 36970.63 30049.28 36913.06 Uracil 1824570 1850721 2046300 1681077 3125943 3326710 3289521 3118787 3655695 3236203 3485376 3694703 1953632 2236352 2115634 2295634 3099755 3097276 2923685 3137115 2642066 2903867 2877854 3210189 2376848 2488157 2582786 2408237 5720878 4653324 5482682 5791684 4353808 4468040 4549648 4162928 4233861 4912972 4748996 5148984 2897203 2454953 2878511 1322146 2789780 2732837 2958157 1798628 2494480 2551395 2311990 2525164 Creatinine 156145.3 188925.9 184368.8 173511.5 153635.9 156757.9 154483.7 147834.4 187496.6 153070.2 158530.2 177492 149539.9 177950.5 150202.4 163498.8 167327.5 162856.8 158602.6 139341.4 123724.9 128420.1 123806.8 145847.8 171057.6 190006.3 171668.9 175053.3 146589.5 116941 141802.5 179369 164099.4 167381.3 152268 152840.6 168799.7 183947.9 166144.5 199762.4 180206.5 122283.2 167663.8 70098.84 145289.5 128399.5 147534.4 77907.51 195266 183897 184410.7 191968.4 Maleamate 7899.406 8475.562 8278.147 6763.773 7387.707 9489.498 8446.239 6663.078 18295.84 15694.26 15276.83 17123.11 4893.811 7016.576 6589.955 5074.709 10933.19 13492.19 14957.79 15580.86 14407.25 16315.17 16076.91 15069.6 5328.028 5649.5 4987.099 5251.384 14609.12 12350.79 14829.58 14696.92 4682.208 4756.953 5351.31 4306.322 7042.708 10196.44 8337.91 10140.64 20617.41 11936.07 17082.46 5614.991 17491.48 14100.23 16075.62 9485.038 5631.781 5260.168 5728.686 5354.501 Proline 159219.6 178177.4 183370 144123.3 135616.2 164276 138625.7 137468.3 30256.39 22370.78 21488.09 27068.32 25026.2 33737.1 26117.34 33406.52 46565.85 48845.77 49845.68 53170.77 17001.36 19883.91 17784.77 19554.29 37053.96 35897.82 40196.83 39192.61 65314.61 44136.5 57274.19 66090.9 75043.59 73149.91 80556.52 75356.38 22470.55 25395.06 20140.98 24360.22 34608.26 24887.62 39515.92 10887.61 21960.84 19552.72 19709.11 9832.875 28948.86 28011.31 29885.6 38276.67 Fumaric acid 1135273 1205294 1096128 1114685 9786099 1.17E+07 1.07E+07 8733379 2707.276 2787.647 3596.047 2209.863 3906.226 2153.26 1818.337 1828.724 212000.4 197962.4 210942.8 215325.1 198464.1 197771 191421.1 231851.2 158202.3 154809.5 175117.8 156748.2 1108622 835781.7 946612 1049955 710249 710720.4 666850.6 655206.2 271925.8 301131.8 291918.4 327825.8 477637.7 352524.6 439287.2 191259.4 931419.3 679364.6 815974.8 638704.1 861314.2 873148 927586 821904.6 N-Acetylglycine 81980.99 83340.27 86367.75 78462.16 69234.62 65920.79 59569.88 62691.53 3288950 3052802 2821058 3261990 60405.2 73793.4 64550 68397.27 76669.96 70974.8 73684.34 77750.59 62395.14 65499.58 66719.18 73835.04 74072.94 71535.52 74017.73 62267.04 64611.08 52643.13 59818.3 70273.04 64489.5 66027.76 70579.36 71971.52 41470.99 43491.99 43175.53 44160.43 76465.9 65177.53 71331.21 38471.79 68675.96 66066.45 68553.47 41582.11 75602.34 73607.13 74207.7 77633.37 Guanidoacetic acid 272.2405 247.6586 957.498 205.8337 852.0218 221.0895 209.2363 937.9246 249.7265 359.1747 556.279 775.2615 402.4308 415.7415 511.6804 152.2601 286.3853 507.6333 430.6917 417.3059 488.1855 196.0499 343.0111 727.2133 331.528 0 540.3365 263.7015 419.5959 0 0 395.5773 216.3582 727.9141 567.2814 296.0955 342.3373 605.2236 504.9354 869.5212 422.2409 369.6837 200.3902 302.8524 206.5312 445.0338 504.3239 0 510.6446 758.1956 408.9188 515.1706 Valine 1111846 1240876 1240760 1023991 1238473 1461973 1354204 1192900 961891.1 828959.3 794084.2 943164.3 598280.1 792584 747864.3 807363.3 698353 733628.1 755008.5 789803.2 551026.1 636966.2 618687.9 708939.1 641393.1 677468.2 723527 690934.8 886970.7 596714 729827.2 916420.2 965253.7 900240.5 887867.3 869102.1 935391.7 1012020 897257 976970.5 988489.4 668296.4 931652.8 296788 682715.9 597865.8 691095.6 338717.3 873755 990331.2 848899.6 1076557 Succinic acid 1.56E+07 1.47E+07 2.00E+07 1.37E+07 1.52E+08 1.23E+08 1.53E+08 1.64E+08 1.93E+07 1.93E+07 1.71E+07 1.90E+07 1.62E+07 1.57E+07 1.61E+07 1.96E+07 9412656 8797605 8775289 9233830 8932393 9850495 9230467 1.05E+07 1.20E+07 1.16E+07 1.25E+07 1.14E+07 5.47E+07 4.91E+07 5.51E+07 6.29E+07 2931779 3078544 2899188 2710291 3538844 4250098 3594764 4158278 7.06E+07 6.17E+07 7.30E+07 3.86E+07 4.84E+07 4.79E+07 5.00E+07 3.19E+07 5.82E+07 6.12E+07 5.62E+07 6.30E+07 Threonine 3181192 3810858 4078183 3038467 4312374 4861154 4475382 4157231 3649572 3018726 3166497 3508167 2548492 3264466 2654082 2972971 2714925 2768797 2636302 2686818 1998659 2321307 2263845 2548918 2522299 2761668 2581653 2365871 2820018 1995958 2536072 3034897 4116601 4136325 3973297 4124930 2884756 2946477 2691608 2987481 2926489 1823249 2600219 787053.2 2449800 2098921 2304996 1061917 2966898 3193847 2989820 3559802 Cysteine 2726.09 2562.425 3453.864 3096.246 2420.067 963.7234 2261.569 1718.999 545.5668 798.7733 1271.085 941.9958 4477.118 5852.249 5135.831 5618.052 700.2788 408.4928 0 158.187 216.5676 0 222.9435 205.2169 5721.682 5623.933 5207.87 3359.705 671.1209 764.793 489.8977 523.2891 3381.795 3112.252 1940.793 2306.913 0 0 0 0 461.9377 1125.365 992.4083 225.782 253.2623 139.9506 0 0 3374.667 4919.778 3282.861 3761.944 4-Hydroxybenzaldehyde 35621.22 47742.85 37980.67 39169.52 938050.8 1017640 891519 827737.6 1086935 1015620 1004572 1018775 877363.6 943096.8 898957.3 901390.7 1032635 1062407 965734.1 941443.4 882829.8 973881.2 965186.3 1033218 771192.8 801144.9 801300.4 839456.8 1069376 767206.2 856179.8 1124044 56450.47 58258.11 44646.23 44570.94 45369.66 48510.14 55038.6 51344.28 65168.97 42960.94 62237.14 23771.71 942054.7 878435.4 950756.7 605871.8 53511.06 60177.32 51816.02 54016.77 Nicotinic acid 196783.3 183128.3 207194.8 211122.1 301811 314342.7 321838.4 317158.5 152866.7 146812 152494.6 148279.2 127020.4 157191.6 134191.3 131512.8 256406.4 264598.7 295261.5 280449.5 292995.5 311425.2 300370.6 350985.2 297588.7 311005.2 302777.8 303130.5 449976 366098.5 413269.5 498740.1 353713 327797.4 333785.7 334076 426094.7 450702.2 454456 487512.2 350014.3 256848.8 327991.6 137422.5 476579.3 445303.9 479076.5 297084.5 341624.2 380082.3 338640.1 366761.2 Taurine 426006.2 505501.4 509979 430757.9 501959.8 488645.8 480251.3 429691.6 543076.9 512024.2 512580.8 527140.6 388490.7 457073.5 406639.2 450742.3 478100.6 453055.8 489337.9 497237.2 422465.1 446371.3 458117 516341.9 453419.8 474075.9 524265.1 459189.4 475979.7 396963.9 458032.4 507674.5 493604.1 512120.5 479358.8 484858.6 448430.2 488728.7 479411.3 535602.4 518361.4 386411 505999.4 222211 463384.5 424554.1 496132.4 277706.1 504316.8 532823.8 479710.8 538104.6 Thymine 59736.21 78567.98 56152.76 80204.64 39122.93 41669.66 46807.97 43322.25 30530.46 25626.85 25838.64 30443.35 11966.19 12762.79 10422.78 12026.66 11023.31 11071.47 8517.31 7668.371 3547.793 3397.76 2941.57 4721.511 5305.764 5162.53 5595.105 5272.808 285471.6 247519.9 328612 334660.2 40472.89 43681 41191.34 41059.95 66471.74 67207.3 59594.55 71669.16 4299.97 3456.814 4301.443 966.7576 3901.575 3687.406 3075.095 2876.315 10907.77 10730.11 10524.21 11700.43 Pyroglutamic acid 1.06E+08 1.18E+08 1.22E+08 9.97E+07 5.70E+07 6.06E+07 6.01E+07 5.92E+07 6.30E+07 5.96E+07 6.06E+07 6.29E+07 1.02E+08 1.11E+08 1.02E+08 1.09E+08 5.86E+07 5.69E+07 5.66E+07 5.84E+07 5.38E+07 5.55E+07 5.51E+07 6.28E+07 5.83E+07 5.94E+07 5.94E+07 5.96E+07 6.05E+07 4.64E+07 5.38E+07 6.28E+07 5.99E+07 6.33E+07 6.05E+07 6.32E+07 5.93E+07 6.26E+07 6.17E+07 6.07E+07 6.65E+07 4.98E+07 5.81E+07 3.14E+07 5.62E+07 5.31E+07 5.79E+07 3.50E+07 5.92E+07 6.19E+07 5.77E+07 6.53E+07 3-Methyl-2-oxovaleric acid 221393.5 230242.3 266184.4 197664.3 180401.1 147011 164626 106962.8 163103.8 0 118413 144504.3 9969.06 10814.4 8817.824 11516.72 70953.49 78851.48 92120.09 102358 88320.49 96180.9 82469.25 104175 126721.1 146692.9 143740.9 136796.2 1095006 847534.8 958674.8 1200313 255789.2 243036.2 224060.5 223710.6 28188.86 27509.5 24006.35 30413.84 2271261 1527993 2120580 820687.4 387897.2 0 0 225788.6 9617.585 8989.929 8048.162 9124.326 Ketoleucine 354909 368794.7 419102.4 342736.7 238839.2 180362.5 237939 140553.8 546920.2 450853.1 446296.5 515806.8 12641.96 13446.26 12072.45 12475.9 98423.91 99622.02 130155.3 140582.4 181592.9 198056.8 194757.9 230408.7 250978.6 289518.8 257221.3 261308.1 1294812 950780.3 1178026 1349490 355385.9 349339.5 298719.3 298879.8 41365.17 37396.68 38104.41 39810.53 4566536 3173856 3954276 1434357 1195345 1171088 1151404 640093.8 9587.755 12819.24 8862.169 8817.602 N-Acetylalanine 311850.1 356785 367797 308476.6 305747.3 301695.3 300831 296800.2 489718.5 414023.8 393381.3 454928.4 273572.3 313514.7 292773.5 313317.6 279200.9 279701.7 295432.4 294830.9 266342 270570.4 278155.5 309991.2 281067.3 297133.8 295067.8 286630.3 286410 225013.3 263742.4 304372.4 318013.1 314503.5 302111.3 301998.5 208634.2 224449.3 213246.4 255889.7 359148.2 253122.3 342088.2 144534.9 285323 262891.5 282085.9 159792.1 280363.9 300951 274912.5 302480.8 trans-4-Hydroxyproline 9193.348 10960.98 10480.62 9398.468 10866.46 10173.86 12355.39 9700.915 9703.243 9712.839 8028.689 9546.641 8439.521 10362.29 8918.519 8969.729 9863.577 8846.45 12332.89 10858.82 9279.747 7835.715 9367.718 8940.792 8747.668 10455.79 10366.7 9561.934 9966.899 8163.961 8927.431 11181.09 9609.823 8570.858 10685.27 9886.281 9457.466 10122.17 10121.38 10936.32 9342.528 8766.396 10185.22 7438.287 8257.899 7618.553 8652.111 6600.689 9944.089 8131.722 8725.339 9102.554 Creatine 93106.1 113007.6 114164.5 94821.21 124491.7 128672.9 134069.6 113651.1 139210.2 128208.7 128325.1 125393.5 87833.12 111419.2 92417.66 104826.8 119390.9 128248.7 133847 122295.2 110173.5 118856.7 110357.5 137124.8 121718.8 130365.5 135082.7 123101 118088.2 101049.8 108928.4 130425.2 119128.4 121509.6 130905.8 128072.6 122392.2 135306.6 122955.5 130856.4 123678.8 102148.9 128155.6 53714.08 117465.1 115087.5 121986.1 67095.26 123711.8 141507.5 133012.1 128786.5 Leucine 2194321 2442990 2695716 2075018 2659620 2601785 2617558 2204018 2650219 2169264 2106618 2516158 1540338 2065536 1809410 1976002 2012500 1960822 2239634 2106683 1700527 1887495 1893084 2227377 1937063 2075076 2240372 2045962 2308950 1715984 1920438 2097197 2571839 2611094 2494020 2650004 2270685 2415873 2133123 2441411 2075098 1459314 2106145 778922.4 2102984 1800589 2033986 1104097 2246256 2341287 2281688 2591472 Asparagine 762128.3 797935.8 931703.8 731456.5 92812.98 101060 85929.38 87031.03 1345081 1180339 1139946 1185776 973460.2 1167947 975672.7 1233730 1056780 1102730 1158900 1109434 933294.9 1055030 961336.2 1203097 1084106 1119912 1155217 1015681 1042902 769327.5 920904.8 1090372 1434479 1533534 1426985 1476868 1110881 1193630 1127837 1242478 1275309 778407.2 1219411 440971.2 18284.99 15170.08 17593.83 10482.51 205835.1 219028.7 220811.2 220016.3 Cinnamaldehyde 163.5866 0 333.3788 180.2006 0 861.3899 328.0722 575.6175 0 0 216.6873 220.9878 0 210.3527 0 171.235 0 0 257.6648 0 0 240.4927 178.1111 264.0593 0 0 0 0 389.9806 0 191.796 502.7664 0 343.5021 171.5299 0 0 0 0 0 769.787 508.6977 520.9695 0 0 0 342.415 0 160.259 336.769 0 876.7684 Ornithine 4958.25 925732.7 888784.2 12724.2 872237.1 996725.2 1056724 837111.4 1145043 998258.3 920243 1050778 774676.9 941499.7 784051.7 889653.8 837803.9 903399.6 8104.984 829437.2 642682.5 801589.6 755300.2 904188.9 806802.1 894693.8 374516.6 855094.2 860385.5 681447.7 773337.8 906793.3 339123.3 4766.914 1945.828 327997.3 837245.4 899384 832776.5 931533.2 912240.7 871453.9 1122065 39074.41 753669.5 670460.5 5894.51 467008.2 6401.547 929464.2 714962.2 816266.5 Aspartic acid 1692729 2045705 2422570 1723177 1436331 1522712 1470026 1353843 1038964 1008282 1024586 1144432 1021160 1357748 1152583 1235472 862932.7 926570.5 995064.8 912353.5 684206.4 719403.4 778460.1 972811.8 733183.5 778485.3 742227.4 663487.8 786694.7 551186.1 697648.2 908617.5 935574.6 908806.5 769090.7 866362.2 740985.7 729224.4 798011 799725.8 893749.6 523913.1 765238.4 237433.6 45798.53 25212.06 27494.9 12069.46 800150 801787 758803.8 941964.8 Adenine 2681153 2611783 2843908 2456018 8978545 1.15E+07 9787787 1.06E+07 1.94E+07 1.87E+07 1.69E+07 1.90E+07 2099072 2340937 2076792 2460002 9165985 8798011 7361824 8410725 3827872 3987703 4183218 4442270 21656.56 22206.83 23066.49 17383.73 1.29E+07 1.02E+07 1.17E+07 1.31E+07 978136.2 958309.2 941484.6 956705.2 7039.479 5432.317 7299.084 8330.023 5759586 4191049 5259896 2333671 4179902 4007150 4261831 2980161 3357717 3777119 3460288 3799744 Hypoxanthine 8748751 9460856 1.03E+07 8170198 575482.1 331706 499637.9 460465.2 6631518 6561588 6178836 6614968 7306698 7816180 7131318 8182694 3625283 3522413 3705285 3936426 3596571 3789593 3694607 3889168 1.21E+07 1.39E+07 1.32E+07 1.23E+07 3623171 2896562 3415618 3734711 1.81E+07 1.84E+07 1.64E+07 1.77E+07 1517.795 1377.967 1588.032 1224.787 3862700 2930215 3629703 1637436 3527182 3496266 3693750 2246963 761061.7 856199.7 803346.1 848523.5 Salicylamide 64967.9 83018.82 74206.66 69147.59 73654.03 86242.93 85629.41 73526.8 92733.68 102622.9 103946.9 97349.99 70381.38 87469.95 79479.55 71935.31 104395.3 101949.2 95619.25 92595.09 86634.63 106314.1 104055.8 92215.69 79964.49 99040.94 105706.1 94591.41 100515.9 71300.34 79701.73 116486.5 97259 94799.52 79833.27 73985.84 81403.63 74876.53 86158.05 77293.43 95882.34 70278.45 79214.16 49273.33 89628.54 77454.17 86276 62755.79 77495.09 100894.5 93423.79 82933.9 3-Hydroxybenzoic acid 14160.04 16068.93 0 13252.83 12736.46 15725.11 12636.27 12738.77 14119.99 13048.13 13403.93 14702.58 17180.89 19906.58 17213.71 19913.43 16072.34 16888.55 16073.85 18091.16 14270.8 13883.46 13930.62 14360.64 14393.45 13398.24 15990.56 15005.48 12757.22 10331.86 12109.94 12138.85 16538.07 15948.61 15722.56 15077.84 22557.53 25088.39 24807.48 26284.58 16887.5 12516.29 15165.16 7660.654 12862.09 14667.94 13188.82 8842.315 20993.84 21429.76 20771.21 22695.28 4-Hydroxybenzoic acid 21373.93 22894.29 22566.38 17533.48 15995.94 17981.52 15742.8 12615.34 22455.11 18441.95 16513.12 19028.61 23916.27 26383.78 24327.08 28475.92 21382.84 23470.67 25888.36 24850.64 14667.17 15849.52 15561.95 22082.96 19863.7 21135.4 21732.94 19629.87 15203.34 10909.55 15932.56 18296.77 21109.66 21505.91 20923.63 16662.98 22355.28 27069.44 22899.16 30388.5 22025.24 14687.03 18444.99 8700.892 19661.04 16476.79 17687.33 12600.24 27814.02 27675.44 25036.09 30146.48 Urocanic acid 75146.46 81292.04 80127.94 78425.5 66291.57 73769.35 74994.98 77397.87 75321.7 84530.76 78525.97 76069.23 85182.93 81030.77 87229.48 78179.32 79479.84 81037.07 76303.38 71660.98 71995.82 77105.97 77307.23 68054.16 79880.59 81440.16 77826.79 84980.7 79695.4 74236.37 71786.82 71648.26 78209.95 82803.99 80951.73 82352.04 83319.94 82381.43 73545.13 83350.52 82171.29 78601.79 72756.74 79334.16 70737.78 67488.65 72190.31 83371.52 3830121 3823277 3569833 4133015 6-Hydroxynicotinic acid 9980.193 9549.016 9993.386 9691.585 8904.954 9265.04 9033.955 9420.782 8906.19 11194.15 11782.13 10538.83 9673.654 9684.112 10189.91 9313.681 8524.308 9486.623 8280.726 9446.958 8388.683 8723.364 9278.071 7965 10076.79 10177.91 9498.276 10046.79 8852.157 9497.706 8964.634 9712.069 9727.413 8840.808 8917.965 8390.004 26411.28 28349.89 26571.06 25342.79 9031.602 9760.506 8937.099 10466.17 9932.753 9460.003 9654.421 9855.251 17788.83 18697.71 19821.66 19039.38 Phosphoethanolamine 2993.447 4342.684 3915.432 3241.651 34596.16 28762 33337.02 35093 6972.156 6696.928 4221.589 4657.855 3506.36 4433.368 6279.611 5128.839 5517.154 4515.425 3084.232 4844.141 5190.69 4045.323 4574.626 7197.439 5037.039 5507.311 5960.066 5859.74 6064.236 5976.309 5838.887 6762.984 0 0 0 0 5793.544 4880.421 5120.086 5496.917 7246.762 4872.222 4248.922 2288.565 6179.712 4157.218 5102.889 3161.763 6526.436 7160.918 7944.082 7249.432 4-Guanidinobutanoic acid 9570.647 9551.155 13265.79 9516.656 6933.719 7152.949 6599.941 8202.502 7743.595 8750.491 6967.34 4048.233 7093.835 6725.013 5533.796 4114.793 7523.027 8535.25 7103.314 6840.792 7323.311 6021.722 7697.157 8444.415 8357.645 7176.835 4438.938 6993.344 6902.39 5206.791 6042.225 4384.731 13805.83 11051.44 13043.35 9769.534 11571.28 10947.15 14592.54 9327.327 6047.172 6251.252 7799.602 4486.745 7219.223 8809.142 6878.173 3852.654 5683.472 5810.167 6489.911 6767.026 Glutamine 174734.4 190144.9 217038.8 0 795278.7 1006962 710484.8 781617.7 138957.6 137229.2 511813.2 164630.3 594783.1 648290.9 29057.14 554880.5 236269 228094.6 699676.9 206126.4 7949.971 2099.12 0 2417.882 970120 865147.5 50417.76 886872.6 223938.6 162833 207958.4 248628.8 458842.2 534044.5 488347.6 482085.8 250076.3 302737.1 269815.1 260474.7 862283.2 44284.57 935229 0 21668.57 2872.143 944954.9 9916.14 0 93506.71 620683.3 670246.7 Lysine 2550352 3331498 3151743 2409046 2732541 3342078 3072468 2956845 3779939 3079464 3136337 3193489 2274418 2696483 2224584 2416520 2882703 2814447 2892609 3062461 2479881 2545444 2226903 3210680 2851307 2787065 3073426 2644948 2890767 2159544 2394758 2760333 9598.938 9452.657 8176.247 8571.692 2738927 3188899 2728814 3313665 2768706 2066255 2847707 815310.7 2655053 2431996 2806370 1432161 2737208 3261173 3057499 3123043 N-Acetylserine 4726788 5784914 5463504 4583040 1347007 1656639 1485136 1386077 1.03E+07 9567120 8883419 9502147 123982 140367.4 126094.8 137406.1 197013.7 177976.5 199084 183202.2 103969.5 126617.6 126163.7 137824 118875.5 129305.4 126651.2 118916 720553.8 555737.4 610479.5 725882.9 161234.8 177683.4 174804.1 174293.4 66804.51 78410.53 76502.62 77549.77 1138648 779451.8 1075652 396785.5 136213.6 128258.3 132206.3 72698.1 115016.1 134263.9 124214.5 135651.6 Glutamic acid 1.46E+07 1.62E+07 1.84E+07 1.53E+07 1.44E+07 1.76E+07 1.63E+07 1.48E+07 8211860 6318200 6690018 7422348 9018633 1.09E+07 8643904 8875907 8359052 8746622 8392532 8422633 5294764 6106700 5976766 6605552 6228960 6636496 6475784 5225992 8591989 6330460 7759058 8234004 9940158 1.01E+07 9422185 9653835 1.06E+07 1.06E+07 1.15E+07 1.13E+07 8030468 4927026 6440328 2081596 6325614 5766880 6533330 3247109 1.02E+07 9662445 9774427 1.18E+07 N-Methyl-D-aspartic acid 84505.41 96227.41 102436.3 93179.25 86007.22 104478.3 105893.4 91592.78 50659.52 43086.6 44658.59 52825.86 51449.77 62763.61 45664.42 59180.83 56871.81 62942.71 47736.78 48011.43 44301.21 40883.41 43541.62 46681.22 49408.92 0 46022.2 51546.02 66420.41 41844.74 44657.96 46155.44 24492.09 16102.09 0 36410.2 0 800445.2 562049.4 832452.8 50672.08 42196.8 51883.38 17917.49 33816.88 12228.97 56414.39 22685.63 382943.8 835570 638663.9 722380.6 Methionine 2163087 2321643 2513705 2105034 2253891 2475901 2299378 2208712 2075026 1858386 1762231 1870327 1451403 1899452 1633193 1847736 1788318 1734548 1819703 1823825 1398209 1498452 1473363 1831348 1755539 1659116 1721308 1750654 1819864 1339453 1593387 1858628 2094066 2173380 2004585 1937568 1758530 1850796 1851553 1927360 1721907 1206708 1747467 558676.5 1510903 1436499 1747101 846518.2 1879530 1931673 1872674 1973844 Guanine 1958225 2081827 2068062 1968530 19846.71 22879.02 18760.79 38420.6 1474441 1349975 1255438 1378658 1460951 1436179 1436717 1489295 938425.5 989200.9 729453.2 824876 346257.8 384702.6 342576.5 436608.1 1934674 2136583 2026517 1948414 179340.5 146670.9 160320.4 194473 932.1291 687.7434 920.3426 1766.865 947.0816 1615.548 1281.216 1063.856 455513.8 350765 452939.8 205762.5 364580.2 316264.2 361181.8 220420.1 1391.902 1914.652 2371.191 2341.353 Xanthine 1183278 1299898 1368600 1039617 8607882 7948912 8941761 8805913 3481216 3230450 2987320 3250057 1476865 1753584 1630752 1822794 2712777 2816872 2822640 2899327 2516500 2835262 2735005 3119837 2005058 2138469 2209465 1952165 9884635 8173712 9279957 1.10E+07 1.69E+07 1.65E+07 1.61E+07 1.57E+07 5558.059 6702.348 5578.917 6073.928 3132699 2202765 2995734 1195765 2577398 2337824 2522948 1489715 3202124 3367316 3144645 3473941 Histidine 2927943 3535391 3872975 2857318 3759308 4360508 4220640 3775947 2065217 2005420 1786292 2081582 1585982 1585268 1407749 1759287 2267001 2513762 2521226 2362509 1549762 1653434 1733050 2112272 1785416 2036296 2004188 1880859 2766018 2108077 2530930 3004095 2481844 3039046 2534546 2791109 2439671 2592973 2533062 2714755 2349781 1621056 1845198 712175.2 1781916 1681631 1806169 979533.4 48291.46 41788.21 39211.99 36388.45 Orotic acid 34588.81 46075.07 39381.08 32988.11 50985.48 52399.15 44593.5 57142.66 77607.96 64454.33 56435.83 74437.15 0 0 0 0 66061.69 63116.14 65658.38 63358.97 58295.68 57978.7 61992.38 62418.13 55620.93 64772.54 68581.75 53529.81 63199.01 43066.02 53887.55 62691.14 54753.86 49466.72 56747.29 61012.74 0 293.8266 0 0 101478.4 70397.93 104675.4 26355 69595.37 58034.8 70256.65 36993.44 27934.12 26344.11 28953.99 26306.12 4,5-Dihydroorotic acid 103333.7 110623.5 130803.4 99498.46 69918.8 69272.62 71915.96 48067.54 3446.005 4187.822 1254.497 4753.172 1876.578 2612.272 1229.885 901.544 23034.2 20492.8 13933.86 16915.76 3499.368 3021.501 2915.461 3914.745 4609.484 5282.401 5426.574 3839.514 17248.47 12233.13 16457.01 16756.74 9093.407 10113.23 8768.325 9100.289 34321.95 35898.08 31271.07 41207.17 1559.82 1567.344 1427.699 449.964 3224.292 2642.272 3112.078 2230.018 94211.71 87828.85 83341.79 99225.96 Allantoin 30538.88 30618.65 33873.43 29177.24 33146.07 39769.98 29017.46 29231.01 40591.96 33918.92 34604.07 39060.16 23347.41 30055.87 28423.44 32369.58 32621.42 30299.49 30638.64 28213.62 30148.91 25197.22 28488.01 34502.99 35188.07 37686.45 35220.15 33865.53 31107.72 24291.54 30169.81 33474.91 37031.5 37032.78 34675.92 35015.58 34395.78 39564.79 35960.95 39321.23 40520.25 21425.74 33732.47 12543.88 30666.05 28132.09 28902.3 15884.23 37922.92 40728.04 34372.03 41481.32 N-Acetylcysteine 130239.1 151906.9 177853.8 132339.9 99889.21 111001.3 96157 95727.2 12449.15 11410.58 11555.5 11449.15 105921.5 123028.3 102265.1 112449.8 19654.73 14656.24 19229.95 20756.84 4737.404 5181.008 5643.878 6028.94 84436.82 81420.45 88781.16 84214.45 12614.18 11946.44 14859.49 16749.7 133821.3 134531.7 107647.6 108865.2 7268.557 6830.248 7101.937 6815.967 41507.16 31450.22 37204.21 13965.35 7011.897 7323.471 6346.934 4015.958 199377.5 214294.1 179506.7 219711.5 5-Hydroxylysine 6492.003 7349.872 8789.132 7109.553 6486.393 7453.535 5762.667 6785.009 8797.021 7603.141 6852.351 7624.8 4996.689 5100.214 5639.706 5363.011 8094.923 7281.797 8387.846 7381.39 4776.561 4572.059 5443.204 5854.578 5901.721 6772.501 5274.024 5136.497 5156.53 4601.549 6344.376 6260.146 4858.596 7330.11 5470.737 5597.902 7128.562 6567.762 7360.984 6101.212 5550.683 3143.11 4568.814 2178.398 6321.527 5389.823 6471.477 2746.849 7279.095 8249.88 8434.593 9143.188 Pterin 0 0 0 0 7274.322 8967.64 9216.717 8981.048 10874.68 9901.292 9218.509 9608.301 3984.492 3307.128 3689.226 4518.549 4494.917 7254.959 6950.68 6494.004 10300.37 10434.46 9529.173 9576.75 9053.129 8652.078 8254.334 6943.613 9987.827 6769.228 6974.675 10206.66 2366.409 3318.008 4651.449 1693.669 402.8189 608.098 886.0226 635.6083 9255.847 7373.248 10340.34 3464.681 8574.368 7474.654 9462.739 6060.232 6411.982 7680.302 6585.244 7991.387 Phenylalanine 1228449 1415669 1596873 1174298 1689873 1621753 1544388 1458217 1564931 1177175 1364692 1372861 1013407 1270200 1083653 1248757 1180916 1330720 1423666 1315058 1127388 1239528 1237698 1395076 1153981 1376811 1420423 1356366 1373137 1170395 1310230 1483450 1519635 1392792 1391722 1389034 1362426 1511895 1167764 1392292 1253266 1059569 1388109 572885.2 1344781 1223876 1393344 771206.9 1259729 1344317 1321132 1522914 Uric acid 183145.4 180194.7 205865.1 159813.3 155757.4 165377.6 172281.3 168253.8 213855.4 183893.4 168317.2 190050.7 155195.6 171541.6 151468.8 172836.8 165995.4 159906.9 153543 173962.9 149624.1 154960.8 133889.9 200297.2 167612.4 184784.8 186867.5 177240 172052.1 142239.1 145150 186437.2 157536.6 156793 162693.2 162537.5 7442.512 8001.035 6793.011 7362.325 184649.1 127773.8 173840 71828.66 178880.6 154027.2 157976.8 79913.49 95572.85 102167.9 93676.18 94737.96 Cysteic acid 12587.87 14373.13 15252.34 12971.12 10582.9 11242.15 11012.6 10675.35 12359.91 12062.28 11021.55 13692.3 9943.978 14041.52 11701.76 11818.15 10556.4 8699.913 10995.37 10241.12 10371.99 9935.063 10025.38 15503.4 11770.01 11917.94 11844.93 12203.82 11278.05 9974.722 9089.362 11024.24 12278.05 12901.18 10257.87 12503.54 11894.41 12818.28 10524.42 11874.8 10636.83 9795.62 11735.56 5186.066 11019.19 10020.82 8913.116 4669.774 12882.32 10790.63 13124.11 13646.48 Dihydroxyacetone phosphate 186.6599 568.6909 762.7949 396.8667 402.4923 284.9784 593.9783 158.7793 0 0 0 0 196.9009 0 0 0 1536.228 2005.133 1502.489 908.8265 0 0 0 0 0 0 0 0 1930.636 763.0624 1038.639 1459.077 0 0 0 0 359.9884 683.1348 452.0178 347.758 2033.8 2031.33 1459.418 477.821 0 0 0 0 286.3634 749.4648 715.5552 1066.862 sn-Glycero-3-phosphate 954146 1057298 1207029 867174.5 795307.8 842636.3 791055 758239.2 1069805 925220.8 861817 913300.9 597244.8 766884.5 666345.5 732522.8 810507.7 861507.4 881783 840246.8 724797.6 796155.8 759711.9 988803.7 853107.8 810947.4 894269.9 828287.5 311012.6 239246.4 254969.2 304974.8 891964.7 889510.2 912273.2 928701.1 577220.1 600985.4 584090.8 679431.5 959273.5 654867 838174.8 304117 800137.8 764911.2 824702.8 395583.5 877503.2 946015.1 866745 910234.7 N-Acetylleucine 2356796 1490359 3720231 1556837 2468513 1965816 2340134 2520909 280529.5 283715.6 255606.6 291510.4 787931.4 715793.8 859029.9 1314006 1290929 1168890 915783.8 992937 168546.5 198036.1 189131.8 211794.6 221621.9 227730.9 246476.9 211192.4 170103.9 132297 154533.1 192475.8 555328.2 551229.9 546239.8 514769.8 816927.8 936247 873977.2 981866.7 1.31E+07 9598206 1.21E+07 4430820 206376.5 194280.9 227750.2 102569.2 201963.7 194348.4 183522.6 208263.2 Shikimic acid 22562.74 24001.68 21225.29 21365.54 12054.78 15905.04 15269.94 14031.27 17107.68 13536.57 14096.89 13021.76 11160.36 11265.83 12782.34 13711.45 18171.63 18884.28 17132.27 17511.58 14628.62 16299.18 18690.13 17423 14357.1 14031.19 15500.52 14616.29 18302.04 15664.91 16770.62 17502.65 13351.91 12317.76 12280.86 13791.27 17504.87 19636.22 18796.56 21078.23 22678.01 15646.49 21636.83 10685.09 17578.32 14499.97 16802.96 10924.15 18240.19 16098.55 18548.28 20304.8 N-Acetylasparagine 42374.95 45543.09 50329.32 39982.85 35193.65 33762.82 35249.39 35080.75 635829.1 525388.7 506248.5 564684.8 38926.66 38859.84 34790.33 38662.11 37037.86 37212.55 38426.35 38071.68 30554.14 36600 32775.03 41338.22 36786.81 40480.27 37339.91 32540.31 32199.28 29004.42 28173.71 34624.1 132341.2 126461.3 114681.3 123172.5 45073.86 47932.46 49363.51 54466.12 123880.8 75572.55 105712.8 42296.17 14849.26 12618.48 14311.55 8702.312 47134.66 47353.33 42410.52 48376 Arginine 1.02E+07 1.13E+07 1.08E+07 8861967 1.00E+07 1.24E+07 1.21E+07 9911067 34724.09 25683.33 23269.7 18613.68 41197.8 44072.82 35888.46 38946.6 9976571 1.08E+07 1.03E+07 1.08E+07 8943579 9671469 9093933 1.14E+07 9321509 1.05E+07 1.07E+07 1.04E+07 1.02E+07 8245300 9837023 1.07E+07 3923003 4012453 3818338 4103751 1.00E+07 1.07E+07 9844715 1.09E+07 1.12E+07 7351338 9014199 3857583 9509624 8147682 9399164 5495448 9945727 1.10E+07 8519795 9998044 N-Acetylaspartic acid 69704.45 74104.69 92581.46 58935 71311.6 71627.35 75741.5 59715.71 1034156 807772.8 824294.7 918887.5 97359.53 105122.2 89612.2 108037.4 60966.26 48938.77 50474.75 50315.93 43675.3 41772.3 47741.41 51281.76 44993.61 55802.98 49667.5 50568.69 51992.41 31105.27 39908.44 47178.25 51051.46 52086.12 51803.5 51520.86 59960.75 72645.4 69419.14 82868.4 52890.75 35338.46 47686.45 17022.24 8812.016 6123.235 7135.066 3204.084 219099 237521 218344.7 239426.7 Citrulline 48791.02 58694.32 67905.81 45029.11 60192.93 61854.28 59429.28 53889.89 1040108 1054974 1044105 1121670 138685.6 158197.9 138748.6 163241.2 53585.81 54444.83 59859.58 53546.31 47481.99 46072.47 51366.39 53554.68 63926.36 58466.79 47997.62 52043.98 56711.03 37192.25 48282.52 60157.96 58464 60873.7 51257.43 51439 38781.78 50779.55 55419.8 54898.69 68624.93 46561.06 52383.36 21423.33 49190.98 44341.45 55576.64 32178.32 52615.74 55376.68 50189.34 61195.38 S-Carboxymethyl-cysteine 188.9554 0 146.8312 327.1086 0 150.7116 160.9906 146.6754 0 167.7806 156.6588 0 0 112.3358 233.2433 189.1679 129.1597 0 0 0 129.7923 0 0 192.8746 0 0 0 0 0 164.2878 0 166.4307 269.8211 275.143 0 0 140.6004 0 0 0 0 168.7062 119.9392 0 0 0 0 0 145.9365 143.7065 0 0 Hippuric acid 308773 330006.4 359104 290084.6 158246.8 147574.3 151356.6 176047.4 318138.9 261565.5 296190.6 303367.8 176715.5 218041.2 182567.2 194504.9 295168.2 294329.2 300514.7 296777.2 294050.3 309105.5 299184.8 351183.5 314074.7 335352.2 295207.9 299519.7 171221.8 155951.3 157343.9 177248.7 361202.4 353638.1 355471.2 349508.8 2995.699 2676.917 2927.599 2457.989 165659.7 132605.3 161673.2 87607.16 176020.5 180193.6 173852.5 132070.5 182575.3 177743.2 166520.5 171689.1 Tyrosine 1327567 1473587 1652279 1288834 1640426 1766847 1649274 1578011 1461332 1299068 1235166 1337670 925872.5 1156723 1066152 1171233 1250156 1278244 1245794 1264397 922791.8 1028448 1077832 1219884 1265174 1249387 1255890 1215432 1420040 1040821 1179774 1495756 1393452 1236973 1338122 1291038 1275193 1398272 1218491 1232256 1321483 846301.1 1160713 477215.5 1082252 936592.5 1089923 633957.2 1178143 1245983 1139180 1355540 DL-O-Phosphoserine 2793.199 2181.808 3394.144 1834.348 5277.975 4841.883 6099.099 5470.462 3122.522 2568 2046.157 2515.037 1324.831 1641.328 2105.773 2553.092 4280.436 4092.969 3560.535 3728.177 1986.908 2267.823 1231.266 2252.065 2387.865 1529.62 1785.257 2333.41 7679.917 7204.25 7973.277 8993.683 4368.408 4431.227 5091.189 4632.394 3735.285 5951.366 4062.752 5269.512 14731.51 10136.89 12315.92 4292.837 2486.583 2211.954 2431.07 1201.489 3593.882 3140.826 2866.009 3281.218 Azelaic acid 32936.2 34488.84 28464.91 42684.6 49011.21 49533.84 53919.25 56853.89 57246.24 48805.78 48922.16 63866.34 44829.34 36938.93 32451.83 34009.98 51620.19 50749.19 58621.3 55037.27 51077.59 36509.78 39729.44 56353.69 51148.43 50921.89 53853.04 49691.96 59394.73 42603.21 56591.81 60234.73 48566.79 50186.91 60071.14 55287.09 45308.53 54700.75 51138.5 60367.14 66867.08 50917.95 61835.14 31188.83 53319 47679.03 47033.04 47324.32 56875.31 55224.89 48439.04 52561.64 10-Hydroxydecanoic acid 2637.287 2616.769 4011.843 2815.987 819.2923 514.6705 659.6069 148.4839 4363.915 3251.479 3152.085 4365.484 8315.734 8372.086 7922.184 9176.871 2662.907 3371.323 3696.983 3584.866 3147.82 3162.977 3584.953 3752.069 4123.455 2501.115 3760.852 4078.65 2404.312 2290.946 3026.952 3541.357 4632.701 3658.026 4429.452 3441.92 4760.758 4887.494 4481.801 6243.47 3401.783 2804.234 3468.306 2090.298 3595.934 3470.399 3265.726 2473.948 5416.952 4562.964 4436.167 5773.992 N-Acetylglutamic acid 274211.1 303041.5 339305.9 259442.1 209135.7 222347.8 214177.4 230348.3 2008926 1782939 1607883 1836183 190636 211470.4 188548.5 227003.6 258724.3 260461.8 267369.2 260035.1 201648.9 228556.7 211756.4 270382.7 536675.4 534181.6 542867.2 489249.3 208502 151690.8 185651.5 218557.6 225713 238295.3 218368.5 218056.5 308323 365437.8 340647.1 344772.1 783507.2 483356.2 707340.2 249161.1 319161.8 289609.8 326520.3 143464.4 317324.6 355166.8 296824.8 363043.1 N-Acetylmethionine 214761.4 271049.2 286688.1 217595.2 237195.6 240209.4 218400.8 228643.3 215083.1 181694.9 173352.4 213505.8 140216.5 159661.2 146262.9 151672.7 232171.5 238101.5 222320.3 231337.3 99178.69 104020.5 108956.4 121197.1 400579.6 419563.8 395806.4 395091.5 99372.62 81278.87 99989.15 114957.6 482536 501033.8 465845.6 459307.6 170600.8 188874.5 179359.2 201845.4 2413258 1741697 2372892 1001286 129063.3 122069.6 132979.4 71393.91 111223 123114 122791.6 131266 trans-Ferulic acid 2186.061 2475.146 2664.321 3100.632 2526.669 1583.892 2358.81 2492.879 4680.152 4036.48 4058.724 3550.115 2118.694 3170.848 2307.969 2682.409 2470.93 3043.158 2818.514 2839.331 2100.543 2028.318 2274.436 2046.992 3130.794 3494.899 2036.409 2480.555 3207.591 1386.348 2044.77 2557.205 4044.782 3388.588 3205.74 3668.806 4641.479 5914.105 4906.298 5932.938 2839.875 1420.92 2745.935 1328.548 521.6454 213.5231 524.9341 188.9415 159.4854 313.7007 208.0931 180.0746 Glucosaminic acid 125.4706 399.4371 452.297 446.8971 295.5809 285.9272 383.5747 648.0451 397.6908 613.0477 589.8975 176.5086 707.1064 0 206.2924 466.9392 225.7103 177.9894 319.0744 357.2407 171.1355 251.6924 312.9766 375.7642 197.5102 768.9432 200.2632 226.1115 344.0746 204.1966 0 373.5694 427.4175 535.7878 382.1947 888.4744 765.1721 848.0291 745.0203 543.804 248.8421 215.3347 185.5847 0 558.2407 170.9684 450.8392 0 632.002 207.2831 428.8013 234.4013 Indolepyruvate 234.0002 371.0012 436.6194 155.6385 166.9011 163.094 170.1358 289.2152 216.6785 0 162.2198 855.1121 380.9482 383.3971 346.8737 0 585.1191 0 0 378.9076 358.0008 136.5793 898.9597 576.6411 200.0812 154.3412 135.9921 153.1083 403.6729 0 0 0 789.1191 1024.906 444.1508 498.9994 369.3621 152.4261 174.0844 0 205.5754 230.1185 252.4838 136.8009 2520.139 2646.851 2544.147 2886.234 141.1267 175.4503 252.5016 0 Tryptophan 760270.5 1028488 1015189 932910.8 1014594 956825.9 929995.3 886874.2 1006452 844183.7 890262.2 915042 782152.6 894720.8 803476.2 893464.5 901847.8 1001241 981257.8 1038507 798766 930988.9 806360.2 912589.6 961592.8 910036.6 992680.3 908451.2 972975.3 682608.9 888541.2 963830.4 1003022 1021488 944847.5 939725.2 847072.4 1046131 926173.3 951938.8 1000112 665820.7 817951.1 333267.3 884005 848204.8 914924.3 516866.1 1004322 1021326 861996.7 987828.3 N-Acetylphenylalanine 109982 125142.7 133959.5 101970.7 200693 210652.6 187517.9 208075.2 78388.18 77140.34 72977.6 77395.66 72339.21 86698.36 74967.59 84493.08 478056.2 468064.8 387074.5 415497.8 56419.16 60782.03 56671.69 63598.33 66674.26 75588.9 71806.38 71692 62446.29 47652.68 59434 64015.27 232942.3 232507.7 228098.6 207682 65066.36 68936.86 71444.95 81260.91 2618578 1978519 2372764 1092512 60903.77 53123.68 57100.14 31496.28 60779.72 73295.12 62942.23 71970.23 Indoxyl sulfate 5338.168 8891.232 5721.849 6611.105 10713.77 14095.94 12221.4 10141.05 10393.48 12765.02 11791.37 13273.89 10126.39 12717.56 11115.49 7716.5 22727.46 25114.15 19930.12 23089.33 23600.93 24669.92 20857.66 29401.53 12657.88 13614.32 15314.4 14393.75 17892.33 7990.587 18699.85 19434.03 18499.54 18291.92 14931.34 17703.88 12089.21 11050.77 12161.97 13080.25 11661.01 8150.275 11437.21 3217.094 23948.62 18489.13 24555.98 8321.731 10412.16 11920.76 12728.17 13939.64 12-Hydroxy lauric acid 2949.936 3369.343 4241.757 2562.469 463.4544 812.5308 980.3906 617.9562 6124.937 4631.381 5202.553 5311.963 4091.358 5751.333 5863.976 6335.763 3844.42 4014.555 3334.155 3953.534 4503.315 3888.407 4955.459 4073.045 5805.324 8491.365 6844.078 6695.828 1516.63 596.1822 773.7885 1259.92 871.8663 944.3145 514.4041 1339.193 5787.782 4563.445 4588.76 4958.555 4853.903 4050.405 4411.755 2292.492 3957.223 2863.179 4163.649 3423.513 6074.769 8776.152 8098.836 7245.814 Pantothenic acid 10277.79 7751.836 11198.83 10533.29 189499.2 172331.9 179145.9 174783.4 78990.77 69838.57 76436.58 75559.54 23610.2 26361.29 19598.48 26507.66 59385.78 61338.38 65585.3 59629.17 71771.37 80015.41 73383.66 89929.5 102414 112981.1 107000.1 94933.34 98398.55 79600.04 93259.02 110710.2 52850.36 47123.49 46551.64 49470.41 39625.97 57033.83 50899.6 53120.41 168576.2 119315.1 149468.4 54342.66 78569.85 70980.86 81293.21 41768.84 91440.73 98530.44 88508.35 97010.28 Carnosine 832882 913345.7 997926.4 752438.9 684916.7 672879.2 707156.7 599457.2 617679.8 545599.6 484333.5 522714.7 603168.2 662734.6 595974.8 684278.1 816602.8 791516.8 825957.9 860537.8 747224.7 754733.2 774813 966686.2 860996.3 903798.3 925272.8 795439.6 594566.2 418194.5 485490.4 619993.7 153149 181577.9 169236.3 171601.3 224798.4 213995.4 229109.8 236727.5 768023.2 588082.4 723529.6 217908.1 817383.2 690426.3 867403.6 430422.7 480585.6 512787.4 524585.2 527961.6 Deoxycytidine 167.6258 226.684 245.489 181.0377 152.4683 479.7373 227.7789 1815.908 0 485.6042 0 632.0328 0 0 189.8827 353.354 270.696 251.7851 624.8265 0 247.6033 0 324.5378 304.5634 272.971 659.3591 1010.099 357.9091 805.1092 278.8384 545.4035 338.0145 203.8319 191.8618 160.5995 178.3999 202.8286 138.4573 233.9443 293.5257 521.2569 449.1669 232.6716 218.5341 200.4165 421.9247 174.3194 232.3809 232.7733 182.2876 375.3424 155.3069 Deoxyuridine 0 259.4089 0 0 70413.11 57995.04 53510.19 77472.91 0 147.4285 0 128.2395 124.251 303.7894 253.2732 519.3167 6626.164 6239.352 7327.237 7045.951 1550.177 1266.433 1938.062 1434.329 23327.81 37351.97 40294.21 34027.72 17057.73 15159.9 14627.23 17608.69 385.9613 397.0487 160.9964 230.4495 181.6412 162.333 172.6965 146.897 1650.494 284.6139 628.9305 310.9414 1078.047 1405.762 1503.436 926.4717 3116.152 3893.582 4001.166 4062.539 Ribose 2975.384 2705.793 4151.548 1917.081 81070.78 95103.66 81009.55 55052.26 2999.894 2745.832 2880.776 3863.517 791.6835 1540.193 1149.979 2521.686 85686.44 84196.51 64563 67530.91 3358.973 4099.204 3570.094 4665.396 4071.915 3684.859 4513.11 4083.761 79936.2 59661.61 64187.05 81894.25 2258.427 2196.5 2573.689 1818.43 1674.84 2637.26 2169.236 1685.795 4377.965 3403.657 4580.955 860.7041 4735.618 4089.981 5247.248 2106.497 144932 158762.4 143378.9 160615.2 Thymidine 424.4888 269.59 444.4008 515.7371 145354.7 150687.5 175734.8 181148.7 165.2354 192.7589 238.4745 0 0 394.786 284.2152 423.439 15565.78 15061.55 15207.66 12527.28 6286.797 8888.441 7754.115 9574.798 24114.25 23372.72 24701.34 22276.4 54097.68 41721.5 43895.66 57067.38 170.9274 239.7708 149.7217 161.5275 264.269 167.7562 196.7849 147.4499 10481.71 7571.006 8313.293 3882.44 9410.693 8092.688 9112.12 6110.701 7755.534 8842.527 8427.292 9135.589 Cytidine 19381.53 22506.77 24371.69 16545.22 20528.06 22911.24 19267.06 0 21169.38 18866.62 18019.44 21935.19 17754.31 20730.43 17275.91 22533.07 29546.54 45931.09 61084.14 42857.55 0 59352.58 48736.24 46039.74 0 0 50785.53 60939.83 0 53956.3 63628.43 68017.25 22940.52 20459.99 22850.25 17946.11 20025.39 20028.81 19488.99 22549.37 52394.09 0 0 21921.49 0 44644.33 0 0 13521.49 12758.3 14864.13 15725.89 Uridine 0 346.5942 1114.613 370.6628 1842049 1854106 1704006 1501292 453.0089 504.9269 574.7409 1383.133 3233.597 3076.113 3122.028 4273.282 658722.4 766573.5 826563.1 832575.3 710419.2 780166.5 843436.9 897613.2 191775.8 188482.5 199840.6 201747.2 1041621 835615 872904.7 1123440 582.4641 393.6553 479.1956 477.3566 1695.395 1311.374 1555.358 1526.082 890841.7 679094.2 818142 333805.7 759547.5 737255.2 869654 472024.3 1098826 1093272 1080992 1162241 Biotin 13627.45 12082.11 13493.94 10901.06 12617.74 12027.64 10871.45 10424.94 14570.06 11193.35 12850.69 14540.5 9552.05 12044.62 7959.203 8687.687 15661.41 16467.88 20778.31 19100.06 17972.8 15898.81 15869.24 19436.73 12203.83 15129.39 16714.9 14684.63 14161.51 11686.16 14153.61 17441.1 13397.24 14881.63 13289.33 14394.56 12257.73 13238.47 11245.49 14840.89 14975.23 11788.72 17959.65 8180.046 15690.1 13403.92 16971.33 10224.73 14239.11 16519.09 14280.87 14723.86 N-Acetyl-D-tryptophan 69582.43 88403.79 88397.82 61006.88 66605.3 68138.53 62656.02 68527.65 12970.17 12855.92 9490.458 10943.22 8318.147 9759.883 9267.681 9592.098 244077.5 254706.3 184895.7 203775.6 4402.868 6088.615 5871.377 7822.228 7402.266 6816.105 7402.685 7287.24 5032.701 4712.027 7215.898 6507.303 14922.34 15701.46 13736.55 12706.75 6783.594 7430.06 7172.387 8452.658 34647.65 29959.31 33927.38 14895.21 5444.475 5655.495 6057.395 4091.922 5378.478 5984.053 8277.431 5660.061 Glucosamine 6-phosphate 3828.294 6418.225 6483.955 5946.966 5332.522 6221.721 7840.518 5925.388 5510.584 5170.281 5476.899 6107.569 4420.748 6184.964 5252.667 4387.897 4818.903 6267.771 5605.936 4938.577 3312.831 3240.609 4172.766 5812.453 4471.282 5477.627 7395.1 6807.958 6753.654 4078.68 2625.501 5772.788 5465.183 5345.762 5781.708 5855.818 177.9728 0 327.481 0 6999.78 3849.375 6303.735 2124.625 4465.148 2947.879 5639.904 3639.032 5647.33 7598.855 5826.894 7585.583 Galactose 1-phosphate 32051.83 32414.65 41792.15 28513.3 20700.54 17061.5 17708.82 12999.99 49266.79 43993.78 41987.4 44249.78 15174.05 17448.53 14251.08 14828.59 12824.11 14947.92 14639.93 17302.67 11358.95 9635.567 10407.92 14023.21 11635.64 12054.48 12062.63 11211.53 18404.44 12262.99 14593.24 16592.2 12477.99 14312.79 13455.38 12578.75 751.0591 743.0837 262.6385 344.9325 31303.21 23705.66 30664.59 11564.75 12258.95 11837.83 12838.26 7886.622 14556.87 14277.53 13277.02 15793.31 Glucose 6-phosphate 0 0 41792.15 28513.3 20700.54 17061.5 17708.82 12999.99 49266.79 530.962 4374.344 31413.91 10966.7 16551.29 0 13278.81 6126.262 5987.244 4079.862 4449.64 5954.891 5840.309 4502.33 5930.699 7087.332 0 8520.742 8420.243 14430.59 8686.94 11446.27 16592.2 12477.99 14011.98 10567.57 0 5977.392 5825.773 5124.826 6459.311 59195.88 34705.82 52375.23 16578.69 0 5021.008 4814.565 3498.63 0 0 0 15793.31 Adenosine 931.0249 243.8757 145.5564 0 153985.1 154265.8 153650.1 130873.8 327.0301 250.4837 239.4451 253.8627 680.6215 194.6406 402.8165 1040.572 112896 136146.1 147262.5 130184.2 201955 199422.6 209214.2 217299.4 0 0 225.7761 261.9722 148553.6 116642.9 127562 161456.4 356.1315 439.9606 305.449 243.6566 0 139.2171 0 161.9422 166452 118030.8 143857.7 56405.76 225400.4 190714.6 196471.2 122962.7 10562.13 11789.01 9229.479 10807.7 Inosine 162.23 310.1455 287.6305 451.5641 1175129 1552817 1506734 1435688 201.72 207.4287 321.6766 360.3891 11842.82 14680.34 10557.13 14143.76 1070366 1038121 1320004 1241641 1335637 1496558 1504607 1769538 0 252.3663 0 174.5382 1197966 1034876 1087674 1310619 2622.576 894.4644 584.5668 626.7078 174.069 204.3589 214.5757 171.2256 2330790 1593404 2337198 1019378 1413168 1427203 1578709 954478.2 0 576337.1 0 0 Guanosine 373.5066 351.6425 1659.312 1369.39 692145.7 863602.5 681235.6 836084.8 0 0 0 0 3491.166 8313.327 4472.988 3118.166 230008.2 223347.1 247892.8 258319.2 321828 332420.9 338849.5 378928.3 0 0 0 0 403456.6 384049.4 408894.8 437189.9 0 0 0 0 177.4172 0 0 0 391976.9 269749.7 365603.2 130482.9 302047.9 265612 306084.1 205014.8 22418.26 23717.56 24092.58 27694.13 Xanthosine 5101.49 6068.631 4742.948 3665.499 93018.35 92028.84 112674.5 104801.6 0 0 0 250.2482 5411.629 5385.992 5194.504 4401.303 100323.4 84314.94 92587.52 103838.9 78115.74 89134.16 89061.62 107860.9 245.9627 348.462 531.7358 0 117817.7 76088.91 97304.72 120993.5 8685.794 10919.34 9980.233 11501 3338.094 4535.997 3168.573 4420.086 94930.02 74327.02 96312.5 35976.27 82321.69 90175.22 89342.8 46069.34 124858.7 134227.4 120325.1 147062.8 2',3' cyclic CMP 79832.49 90060.84 81270.97 70264.05 84301.64 93528.32 91096.96 98947.51 84093.13 77651.43 79212.69 85814.34 67989.62 72896.95 61305.56 80454.28 76829.47 72865.27 74796.45 86746.56 68205.84 69898.63 77018.05 89512.04 81724.41 68024.59 76018.7 83769.66 27561.26 22305.66 22154.75 28745.73 47846.28 49816.53 43202.36 47577.64 66701.34 79626.69 82064.34 90849.12 77553.94 65411.56 74883.55 35737.88 76016.66 68857.94 86192.49 46715 85479.27 92301.31 80375.06 93347.74 dCMP 1210.447 1236.242 2804.695 621.5362 849.8665 330.7639 618.7149 263.0081 0 0 0 0 575.5128 1021.918 410.1012 464.778 690.7064 251.2899 552.9453 536.2309 152.5693 277.3788 177.5072 426.4178 188.0828 226.7484 376.0122 238.8183 136.2099 0 0 158.9821 0 0 0 0 0 0 0 185.893 1038.942 394.7023 379.9848 163.3368 267.698 0 377.7349 0 968.1419 238.1069 650.9337 382.468 Glutathione 8133.427 7772.975 6314.713 7581.413 11584.27 12376.99 15183.77 13601.57 829.7653 1219.98 427.0339 0 13575.54 19560.35 18997.83 21075.07 1969.704 775.0746 896.4239 1139.411 205.8599 233.5416 0 208.05 12147.34 11715.49 10056.72 10401.66 1946.117 1405.814 1837.859 1728.253 10777.71 12250.48 8554.341 9534.333 2653.727 3400.481 2955.384 2803.055 4800.862 3684.193 4702.66 1672.201 220.8384 194.2024 544.3508 536.938 13637.67 15617.5 15071.92 15712.55 TMP 5013.776 5151.201 6229.992 4507.574 3775.381 2677.392 3967.732 3220.014 419.2617 414.6397 383.4092 699.7553 2341.301 3186.418 2763.087 3153.779 4301.902 3589.69 3236.192 3196.049 2404.782 2224.061 1734.479 2481.225 2529.335 2635.514 2036.983 2380.606 1839.928 904.5483 1730.939 2427.983 386.4332 251.203 0 576.6234 0 464.8793 197.7811 878.6494 2978.526 2147.904 3062.788 1260.471 2939.77 2748.842 2149.597 1383.788 4086.122 4464.081 3448.433 4400.966 CMP 52325.22 57576.46 76246.3 51522.11 25722.41 23130.32 25726.09 22382.09 60194.64 52973.36 42409.2 54258.34 45198.73 51128.34 44597.43 51568.16 50360.43 52889.46 53781.07 56770.67 43977.61 51487.58 52459.34 59257.54 52539.9 58142.14 56298.89 53537.48 48803.41 34737.68 39932.64 51839.55 76127.71 83186.3 70997.41 73207.92 43228.68 50483.2 50627.79 51320.27 61167.87 44400.83 58448.85 23488.96 51313.56 47225.48 52772.17 26497.25 73353.71 68191.48 69375.12 77700.24 UMP 12878.3 13456.29 20844.08 49551.04 10736.37 6201.391 10462.72 26863.35 3236.357 2464.048 8224.881 2060.944 41960.75 56504.3 39987.26 43174 9056.57 6698.09 56877.94 52891.05 6629.435 55334.91 52541 65306.97 57491.27 13290.8 53940.16 57372.33 3223.357 2881.581 2874.844 3768.067 3725.531 115667.2 38899.53 32583.61 8615.574 1739.926 1626.998 1651.898 61664.75 7674.462 55190.96 0 6845.746 53552.54 51508.88 5228.397 59365.25 58941.89 57717.29 62836.61 Docosahexaenoic acid 0 0 0 0 0 0 0 140.834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 cAMP 92521.48 106055.2 129793.6 103362.9 105737.1 117034.6 114765.9 106124.9 120259.7 101351.8 85754.64 105700.5 89027.27 108154.2 84679.95 92193.16 95685.4 110538.1 95555.16 89431.88 82912.07 90628.3 93232.63 109988.8 114799.8 106623.8 100103.4 84801.12 29239.71 20688.74 24957.03 27661.16 0 136.7125 0 0 82049.1 88068.6 105226.3 105720.1 120192.7 79719.92 100776.4 35431.77 104248.2 94670.46 92203.71 55311.11 114052.8 118987.8 110337.2 122307.7 cGMP 96793.06 96174.77 128171.2 98334.95 95774.54 111505.6 105918.7 98342.47 102538.1 81014.17 91868.12 114854.6 92241.72 102561.5 79314.47 79100.59 94916.78 108371.1 97514.44 110288.8 77860.77 85114.23 86940.34 101870.3 111928.2 99158.16 98854.6 92507.27 17865.03 14763.89 15742.28 19060.41 164.4301 0 0 0 91764.41 96171.23 90791.12 101638.5 118267.9 75592.38 101474.1 40270.6 87714.5 89979.62 104998.8 57549.03 144147.8 153012.3 149925.8 175712.9 AMP 25814.88 26959.7 42922.18 24769.72 8488.233 3073.467 9546.382 3491.705 447.4636 2039.34 359.2129 799.0733 14637.18 20810.25 15666.92 16075.66 13061.68 0 14010.47 10722.29 10311 10677.87 8993.204 11822.45 16031.74 16814.5 19250.77 16751.71 6947.869 3226.281 4763.39 239.3778 168.5621 0 0 0 398.7625 160.3088 5092.427 159.1824 20370.17 16776.96 19839.99 7030.082 11176.19 0 12828.86 7732.763 42374.43 53387 44726.34 46120.03 IMP 888.3864 887.733 1295.032 789.0696 0 0 153.1092 0 499.7029 185.3751 0 207.0318 479.0932 545.5603 517.7236 515.4545 233.6473 1423.656 685.4957 634.6252 266.9959 164.5712 221.4886 561.4839 360.4136 347.0129 689.5975 782.5264 218.8379 135.0043 0 0 0 0 0 0 0 0 221.0581 198.8256 956.3065 237.929 316.1507 459.0103 0 315.3169 483.7089 189.8871 1654.209 2592.392 2986.023 3085.947 GMP 0 12247.82 0 0 6828.596 0 23733.46 4039.282 1118.193 6035.605 353.9392 6493.763 0 45609.11 0 0 0 45749.48 37708.31 0 4015.909 47827.64 47265.33 52712.41 0 0 0 26429.33 30899.51 14192.64 0 1975.132 0 136.8508 176.4329 158.8094 18009.2 986.2608 345.6239 792.7242 44648.9 7260.037 0 0 34390.69 4196.446 0 8610.666 0 0 0 22752.99 Riboflavin 51550.2 49274.36 53976.13 35175.42 20613.8 27519.21 31700.13 29904.85 30337.47 31011.3 29007.17 35098.29 36630.15 38949.84 40280.82 40725.81 26179.94 21422.23 26245.37 25271.38 24344.66 28867.77 22522.7 26695.31 26497.07 33201.3 27193.32 30676.97 24831.14 20302.97 24350.57 24314.77 29198.15 28925.12 19945.29 28331.79 25350.58 30511 25984.81 31100.69 37008.94 22116.12 25783.88 7938.84 27515.17 18789.89 25445.03 12707.88 27022.55 27047.52 29420.76 34631.15 Glycocholic acid 452.3048 265.0088 460.6211 758.8821 0 742.0752 199.8863 179.4536 336.3068 577.0698 0 389.9316 0 0 0 0 291.991 416.6326 0 786.6848 551.7344 491.6926 259.3307 932.0812 0 0 0 0 0 0 0 0 1383.596 299.039 291.7423 335.0654 0 0 0 0 294.215 140.2944 218.94 0 721.3226 392.4491 325.4225 0 460.9326 952.1206 471.5252 432.9241 Chenodeoxycholic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.7579 0 0 0 0 Taurolithocholic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 UDP-Galactose 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129.2149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 UDP-N-acetylglucosamine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.2645 0 0 0 0 0 0 0 0 0 0 154.9302 0 0 0 0 0 0 0 0 148.7753 0 191.9205 0 NAD+ 164.7065 352.3495 0 0 857.9653 414.6045 1184.069 262.9824 0 0 0 0 477.836 234.9106 253.3113 255.226 262.9229 585.8981 478.0103 220.1443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5624.926 5871.974 4245.278 5314.879 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG PubChem rt m/z Alanine C00041 5950 88.04003 8.124331 Aminoisobutyric acid - - 102.0556 4.979054 3-Hydroxybutyric acid C01089 441 103.0396 0.9276431 Serine C00716 5951 104.0348 8.188137 Hypotaurine C00519 107812 108.012 8.130309 Pyrrole-2-carboxylic acid C05942 12473 110.0243 0.8902597 Uracil C00106 1174 111.0195 1.099329 Creatinine C00791 588 112.0511 5.396331 Maleamate C01596 - 114.0192 0.9122756 Proline C00148 145742 114.0555 7.675618 Fumaric acid C00122 444972 115.003 4.158378 N-Acetylglycine - 10972 116.0348 3.762095 Guanidoacetic acid C00581 763 116.0459 8.140259 Valine C00183 6287 116.0712 7.420228 Succinic acid C00042 1110 117.0186 1.833839 Threonine C00188 6288 118.0505 8.034595 Cysteine C00097 5862 120.0118 8.666633 4-Hydroxybenzaldehyde C00633 126 121.029 0.6648656 Nicotinic acid C00253 938 122.0242 2.976078 Taurine C00245 1123 124.0068 6.989288 Thymine C00178 1135 125.0351 0.8345622 Pyroglutamic acid C01879 7405 128.0348 4.741712 3-Methyl-2-oxovaleric acid C00671 47 129.055 4.625259 Ketoleucine C00233 70 129.055 4.333389 N-Acetylalanine - 88064 130.0503 2.676011 trans-4-Hydroxyproline C01157 5810 130.0504 8.023791 Creatine C00300 586 130.0615 8.136562 Leucine C00123 6106 130.0868 6.888867 Asparagine C00152 6267 131.0456 8.203151 Cinnamaldehyde C00903 637511 131.0496 0.5597736 Ornithine C00077 6262 131.082 8.608195 Aspartic acid C00049 5960 132.0295 8.526729 Adenine C00147 190 134.0466 4.775776 Hypoxanthine C00262 790 135.0305 4.444798 Salicylamide - 5147 136.0398 0.7044749 3-Hydroxybenzoic acid C00587 7420 137.0237 1.174334 4-Hydroxybenzoic acid C00156 135 137.0236 0.9680595 Urocanic acid C00785 736715 137.035 4.359213 6-Hydroxynicotinic acid C01020 72924 138.0189 3.914305 Phosphoethanolamine C00346 1015 140.011 8.565596 4-Guanidinobutanoic acid C01035 500 144.0771 6.480899 Glutamine C00064 5961 145.0612 8.223426 Lysine C00047 5962 145.0976 8.623782 N-Acetylserine - 65249 146.0451 4.982276 Glutamic acid C00025 33032 146.0451 8.321828 N-Methyl-D-aspartic acid C12269 22880 146.0451 8.550462 Methionine C00073 6137 148.043 7.124519 Guanine C00242 764 150.0413 5.882307 Xanthine C00385 1188 151.0254 3.721547 Histidine C00135 6274 154.0615 8.574671 Orotic acid C00295 967 155.009 6.872255 4,5-Dihydroorotic acid C00337 648 157.0246 5.793012 Allantoin C01551 204 157.036 4.551909 N-Acetylcysteine C06809 12035 162.0224 3.765087 5-Hydroxylysine C16741 4433 161.0925 8.661879 Pterin C00715 73000 162.0413 4.873962 Phenylalanine C00079 6140 164.0709 6.751904 Uric acid C00366 1175 167.0203 5.614981 Cysteic acid C00506 25701 167.9963 8.284657 Dihydroxyacetone phosphate C00111 668 168.9899 8.421022 sn-Glycero-3-phosphate - - 171.0057 8.582457 N-Acetylleucine C02710 70912 172.0969 1.640107 Shikimic acid C00493 8742 173.0447 3.659943 N-Acetylasparagine - 99715 173.0558 5.697958 Arginine C00062 6322 173.1035 8.587925 N-Acetylaspartic acid C01042 65065 174.04 5.569403 Citrulline C00327 9750 174.0877 8.382207 S-Carboxymethyl-cysteine - 193653 178.0171 8.514842 Hippuric acid C01586 464 178.05 2.070188 Tyrosine C00082 6057 180.0657 7.418587 DL-O-Phosphoserine C01005 106 184.0007 9.040874 Azelaic acid C08261 2266 187.0966 0.7006329 10-Hydroxydecanoic acid - 74300 187.1329 0.829403 N-Acetylglutamic acid C00624 70914 188.0555 4.97629 N-Acetylmethionine C02712 6180 190.0535 2.689538 trans-Ferulic acid C01494 445858 193.0497 0.8604192 Glucosaminic acid - 73563 194.0662 8.394695 Indolepyruvate C00331 803 202.0499 0.5768119 Tryptophan C00078 6305 203.0818 7.037939 N-Acetylphenylalanine C03519 74839 206.0813 2.557278 Indoxyl sulfate - 10258 212.0012 4.809145 12-Hydroxy lauric acid C08317 79034 215.1641 0.5534158 Pantothenic acid C00864 6613 218.1022 3.374146 Carnosine C00386 439224 225.0982 8.634984 Deoxycytidine C00881 13711 226.0822 5.763927 Deoxyuridine C00526 13712 227.0664 1.722291 Ribose C00121 5779 229.0106 8.541251 Thymidine C00214 5789 241.0819 1.445742 Cytidine C00475 6253 242.0771 6.199176 Uridine C00299 6029 243.0607 3.302707 Biotin C00120 171548 243.0796 3.588071 N-Acetyl-D-tryptophan - 700653 245.0919 3.709562 Glucosamine 6-phosphate C00352 439217 258.0371 8.751749 Galactose 1-phosphate C00446 123912 259.0214 8.691466 Glucose 6-phosphate C00092 5958 259.0212 8.7787 Adenosine C00212 60961 266.0877 4.390659 Inosine C00294 6021 267.0722 5.003959 Guanosine C00387 6802 282.0828 6.211797 Xanthosine C01762 64959 283.0668 5.057885 2',3' cyclic CMP C00127 53481030 304.0326 8.377446 dCMP C00239 13945 306.0482 8.602143 Glutathione C00051 745 306.0747 8.475607 TMP - 14296 321.0476 8.241308 CMP C00055 6131 322.043 8.642341 UMP C00105 6030 323.0272 8.368468 Docosahexaenoic acid C06429 445580 327.2313 0.5205333 cAMP C00575 6076 328.0438 7.578808 cGMP C00942 24316 344.0384 8.318968 AMP C00020 6083 346.0541 8.555578 IMP C06665 135398640 347.0382 8.607362 GMP C00144 6804 362.049 8.809633 Riboflavin C00255 493570 375.1301 4.732927 Glycocholic acid C01921 23617285 464.2994 5.289814 Chenodeoxycholic acid C02528 10133 391.2834 0.740962 Taurolithocholic acid C02592 53477716 482.2923 5.556921 UDP-Galactose C00052 18068 565.0451 9.224081 UDP-N-acetylglucosamine C00043 445675 606.0715 9.215756 NAD+ C00003 5893 662.0989 8.840785 METABOLITES_END #END