#METABOLOMICS WORKBENCH sjleigh_20240319_040753 DATATRACK_ID:4727 STUDY_ID:ST003132 ANALYSIS_ID:AN005142 PROJECT_ID:PR001945 VERSION 1 CREATED_ON March 19, 2024, 11:19 am #PROJECT PR:PROJECT_TITLE The microbiota drives diurnal rhythms in tryptophan metabolism in the stressed PR:PROJECT_TITLE gut PR:PROJECT_TYPE Untargeted metabolomics by Metabolon PR:PROJECT_SUMMARY Adult male C57Bl/6 conventional, germ-free and colonized germ-free mice PR:PROJECT_SUMMARY underwent a 15-minute restraint stress exposure. Caecal contents and colonic PR:PROJECT_SUMMARY mucosal scrapings were collected from naïve mice and stressed mice, either PR:PROJECT_SUMMARY immediately or 45 minutes following stress. Caecal contents and colonic mucosal PR:PROJECT_SUMMARY scrapings underwent untargeted metabolomics analysis. PR:INSTITUTE University College Cork PR:DEPARTMENT Psychiatry PR:LABORATORY Microbiota-Gut-Brain Axis Group PR:LAST_NAME Clarke PR:FIRST_NAME Gerard PR:ADDRESS Gaol Walk, Cork PR:EMAIL G.Clarke@ucc.ie PR:PHONE +353-21-4901408 PR:FUNDING_SOURCE The research was conducted in the APC Microbiome Ireland which is funded by PR:FUNDING_SOURCE Science Foundation Ireland (SFI/12/RC/2273). This project in part is a PR:FUNDING_SOURCE collaborative agreement (FA9550-17-1-0016) funded by European Office of PR:FUNDING_SOURCE Aerospace Research and Development, Air Force Office of Scientific Research and PR:FUNDING_SOURCE 711 Human Performance Wing, Air Force Research Laboratory. #STUDY ST:STUDY_TITLE Untargeted Metabolomics on Mouse colonic mucosa ST:STUDY_SUMMARY While there is strong evidence for interactions between the microbiota-gut-brain ST:STUDY_SUMMARY axis and host physiology in the context of chronic stress, limited research has ST:STUDY_SUMMARY investigated the role of the microbiome in host response to acute stress. ST:STUDY_SUMMARY Determining the underlying mechanisms by which stress-induced microbiota changes ST:STUDY_SUMMARY may provoke functional changes in the gut and brain is critical for developing ST:STUDY_SUMMARY future therapeutics to alleviate the adverse consequences of traumatic stress. ST:STUDY_SUMMARY Here, we aimed to identify a biological signature of gut metabolites that are ST:STUDY_SUMMARY significantly altered following exposure to acute restraint stress. Adult male ST:STUDY_SUMMARY C57Bl/6 conventional, germ-free and colonized germ-free mice underwent a ST:STUDY_SUMMARY 15-minute restraint stress exposure. Caecal contents were collected from naïve ST:STUDY_SUMMARY mice and stressed mice, either immediately or 45 minutes following stress. ST:STUDY_SUMMARY Colonic mucosa underwent untargeted metabolomics analysis. ST:INSTITUTE University College Cork ST:DEPARTMENT Psychiatry ST:LABORATORY Microbiota-Gut-Brain Axis Group ST:LAST_NAME Clarke ST:FIRST_NAME Gerard ST:ADDRESS Gaol Walk, Cork ST:EMAIL G.Clarke@ucc.ie ST:NUM_GROUPS 9 ST:TOTAL_SUBJECTS 63 ST:NUM_MALES 63 ST:STUDY_TYPE Mouse ST:PHONE +353-21-4901408 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57Bl/6J SU:AGE_OR_AGE_RANGE 8-10 weeks SU:WEIGHT_OR_WEIGHT_RANGE 20-29g SU:GENDER Male SU:ANIMAL_HOUSING Gnotobiotic isolators/conventional housing SU:ANIMAL_LIGHT_CYCLE 12/12 SU:ANIMAL_FEED RM1A (P) and RM3A (P) from Special Diet Services SU:ANIMAL_ANIMAL_SUPPLIER Taconic #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 - GF1.1 Sample source:Colonic mucosa | Factor:GF_Pre SUBJECT_SAMPLE_FACTORS - GF1.2 Sample source:Colonic mucosa | Factor:GF_Pre SUBJECT_SAMPLE_FACTORS - GF1.3 Sample source:Colonic mucosa | Factor:GF_Pre SUBJECT_SAMPLE_FACTORS - GF1.4 Sample source:Colonic mucosa | Factor:GF_Pre SUBJECT_SAMPLE_FACTORS - GF1.5 Sample source:Colonic mucosa | Factor:GF_Pre SUBJECT_SAMPLE_FACTORS - GF1.6 Sample source:Colonic mucosa | Factor:GF_Pre SUBJECT_SAMPLE_FACTORS - GF1.7 Sample source:Colonic mucosa | Factor:GF_Pre SUBJECT_SAMPLE_FACTORS - GF2.1 Sample source:Colonic mucosa | Factor:GF_0min SUBJECT_SAMPLE_FACTORS - GF2.2 Sample source:Colonic mucosa | Factor:GF_0min SUBJECT_SAMPLE_FACTORS - GF2.3 Sample source:Colonic mucosa | Factor:GF_0min SUBJECT_SAMPLE_FACTORS - GF2.4 Sample source:Colonic mucosa | Factor:GF_0min SUBJECT_SAMPLE_FACTORS - GF2.5 Sample source:Colonic mucosa | Factor:GF_0min SUBJECT_SAMPLE_FACTORS - GF2.6 Sample source:Colonic mucosa | Factor:GF_0min SUBJECT_SAMPLE_FACTORS - GF2.7 Sample source:Colonic mucosa | Factor:GF_0min SUBJECT_SAMPLE_FACTORS - GF3.1 Sample source:Colonic mucosa | Factor:GF_45min SUBJECT_SAMPLE_FACTORS - GF3.2 Sample source:Colonic mucosa | Factor:GF_45min SUBJECT_SAMPLE_FACTORS - GF3.3 Sample source:Colonic mucosa | Factor:GF_45min SUBJECT_SAMPLE_FACTORS - GF3.4 Sample source:Colonic mucosa | Factor:GF_45min SUBJECT_SAMPLE_FACTORS - GF3.5 Sample source:Colonic mucosa | Factor:GF_45min SUBJECT_SAMPLE_FACTORS - GF3.6 Sample source:Colonic mucosa | Factor:GF_45min SUBJECT_SAMPLE_FACTORS - GF3.7 Sample source:Colonic mucosa | Factor:GF_45min SUBJECT_SAMPLE_FACTORS - Conv4.1 Sample source:Colonic mucosa | Factor:Conv_Pre SUBJECT_SAMPLE_FACTORS - Conv4.2 Sample source:Colonic mucosa | Factor:Conv_Pre SUBJECT_SAMPLE_FACTORS - Conv4.3 Sample source:Colonic mucosa | Factor:Conv_Pre SUBJECT_SAMPLE_FACTORS - Conv4.4 Sample source:Colonic mucosa | Factor:Conv_Pre SUBJECT_SAMPLE_FACTORS - Conv4.5 Sample source:Colonic mucosa | Factor:Conv_Pre SUBJECT_SAMPLE_FACTORS - Conv4.6 Sample source:Colonic mucosa | Factor:Conv_Pre SUBJECT_SAMPLE_FACTORS - Conv4.7 Sample source:Colonic mucosa | Factor:Conv_Pre SUBJECT_SAMPLE_FACTORS - Conv5.1 Sample source:Colonic mucosa | Factor:Conv_0min SUBJECT_SAMPLE_FACTORS - Conv5.2 Sample source:Colonic mucosa | Factor:Conv_0min SUBJECT_SAMPLE_FACTORS - Conv5.3 Sample source:Colonic mucosa | Factor:Conv_0min SUBJECT_SAMPLE_FACTORS - Conv5.4 Sample source:Colonic mucosa | Factor:Conv_0min SUBJECT_SAMPLE_FACTORS - Conv5.5 Sample source:Colonic mucosa | Factor:Conv_0min SUBJECT_SAMPLE_FACTORS - Conv5.6 Sample source:Colonic mucosa | Factor:Conv_0min SUBJECT_SAMPLE_FACTORS - Conv5.7 Sample source:Colonic mucosa | Factor:Conv_0min SUBJECT_SAMPLE_FACTORS - Conv6.1 Sample source:Colonic mucosa | Factor:Conv_45min SUBJECT_SAMPLE_FACTORS - Conv6.2 Sample source:Colonic mucosa | Factor:Conv_45min SUBJECT_SAMPLE_FACTORS - Conv6.3 Sample source:Colonic mucosa | Factor:Conv_45min SUBJECT_SAMPLE_FACTORS - Conv6.4 Sample source:Colonic mucosa | Factor:Conv_45min SUBJECT_SAMPLE_FACTORS - Conv6.5 Sample source:Colonic mucosa | Factor:Conv_45min SUBJECT_SAMPLE_FACTORS - Conv6.6 Sample source:Colonic mucosa | Factor:Conv_45min SUBJECT_SAMPLE_FACTORS - Conv6.7 Sample source:Colonic mucosa | Factor:Conv_45min SUBJECT_SAMPLE_FACTORS - ColGF7.1 Sample source:Colonic mucosa | Factor:ColGF_Pre SUBJECT_SAMPLE_FACTORS - ColGF7.2 Sample source:Colonic mucosa | Factor:ColGF_Pre SUBJECT_SAMPLE_FACTORS - ColGF7.3 Sample source:Colonic mucosa | Factor:ColGF_Pre SUBJECT_SAMPLE_FACTORS - ColGF7.4 Sample source:Colonic mucosa | Factor:ColGF_Pre SUBJECT_SAMPLE_FACTORS - ColGF7.5 Sample source:Colonic mucosa | Factor:ColGF_Pre SUBJECT_SAMPLE_FACTORS - ColGF7.6 Sample source:Colonic mucosa | Factor:ColGF_Pre SUBJECT_SAMPLE_FACTORS - ColGF7.7 Sample source:Colonic mucosa | Factor:ColGF_Pre SUBJECT_SAMPLE_FACTORS - ColGF8.1 Sample source:Colonic mucosa | Factor:ColGF_0min SUBJECT_SAMPLE_FACTORS - ColGF8.2 Sample source:Colonic mucosa | Factor:ColGF_0min SUBJECT_SAMPLE_FACTORS - ColGF8.3 Sample source:Colonic mucosa | Factor:ColGF_0min SUBJECT_SAMPLE_FACTORS - ColGF8.4 Sample source:Colonic mucosa | Factor:ColGF_0min SUBJECT_SAMPLE_FACTORS - ColGF8.5 Sample source:Colonic mucosa | Factor:ColGF_0min SUBJECT_SAMPLE_FACTORS - ColGF8.6 Sample source:Colonic mucosa | Factor:ColGF_0min SUBJECT_SAMPLE_FACTORS - ColGF8.7 Sample source:Colonic mucosa | Factor:ColGF_0min SUBJECT_SAMPLE_FACTORS - ColGF9.1 Sample source:Colonic mucosa | Factor:ColGF_45min SUBJECT_SAMPLE_FACTORS - ColGF9.2 Sample source:Colonic mucosa | Factor:ColGF_45min SUBJECT_SAMPLE_FACTORS - ColGF9.3 Sample source:Colonic mucosa | Factor:ColGF_45min SUBJECT_SAMPLE_FACTORS - ColGF9.4 Sample source:Colonic mucosa | Factor:ColGF_45min SUBJECT_SAMPLE_FACTORS - ColGF9.5 Sample source:Colonic mucosa | Factor:ColGF_45min SUBJECT_SAMPLE_FACTORS - ColGF9.6 Sample source:Colonic mucosa | Factor:ColGF_45min SUBJECT_SAMPLE_FACTORS - ColGF9.7 Sample source:Colonic mucosa | Factor:ColGF_45min #COLLECTION CO:COLLECTION_SUMMARY Upon entering the cull room, mice were immediately decapitated, trunk blood CO:COLLECTION_SUMMARY collected, and tissues harvested. Caecal contents and intestinal samples were CO:COLLECTION_SUMMARY manually dissected and stored in PCR-grade microfuge tubes at -80°C until CO:COLLECTION_SUMMARY analyses. CO:SAMPLE_TYPE Colon CO:STORAGE_CONDITIONS -80? #TREATMENT TR:TREATMENT_SUMMARY All animal work carried was approved by the Animal Experimentation Ethics TR:TREATMENT_SUMMARY Committee of University College Cork and Health Products Regulatory Authority TR:TREATMENT_SUMMARY (HPRA) before beginning this study. All experimentation was carried out in TR:TREATMENT_SUMMARY accordance with European Directive 2010/63/EU and was approved by both the TR:TREATMENT_SUMMARY Animal Experimentation Ethics Committee of University College Cork (Project TR:TREATMENT_SUMMARY Authorization AE19130/P160) and United States Air Force Surgeon General's Office TR:TREATMENT_SUMMARY of Research Oversight and Compliance. C57/BL6 mice breeding pairs were acquired TR:TREATMENT_SUMMARY from Taconic Biosciences, and F1-generation male and female offspring were used TR:TREATMENT_SUMMARY in all experiments. Germ-free, ex-germ-free, and conventional mice were housed TR:TREATMENT_SUMMARY 2-4 mice/cage under a 12-hour light/dark cycle and maintained on ad libitum TR:TREATMENT_SUMMARY autoclaved water and autoclaved, pelleted diet (Special Diet Services). Housing TR:TREATMENT_SUMMARY conditions for germ-free, conventional, and colonized germ-free adhered to the TR:TREATMENT_SUMMARY same environmental conditions of temperature (21 ± 1°C) and humidity TR:TREATMENT_SUMMARY (55%-60%). Germ-free mice were housed in gnotobiotic flexible-film isolators. TR:TREATMENT_SUMMARY Colonized germ-free mice were born and maintained as germ-free mice in TR:TREATMENT_SUMMARY gnotobiotic flexible-film isolators until postnatal day 21 when they were TR:TREATMENT_SUMMARY removed from the isolators and, for the remaining duration of this study, TR:TREATMENT_SUMMARY re-located to the standard animal facility and housed in wire-top cages that TR:TREATMENT_SUMMARY contained used-bedding from age- and sex-matched conventional mice. The acute TR:TREATMENT_SUMMARY restraint stress procedure was performed using a clean perforated polypropylene TR:TREATMENT_SUMMARY screw-cap 50 mL conical tubes. Cages were randomly assigned to either non-stress TR:TREATMENT_SUMMARY or stress groups. Each mouse that underwent stress was placed into the 50 mL TR:TREATMENT_SUMMARY tube and restrained for 15 minutes. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were prepared using the automated MicroLab STAR® system from Hamilton SP:SAMPLEPREP_SUMMARY Company. Several recovery standards were added prior to the first step in the SP:SAMPLEPREP_SUMMARY extraction process for QC purposes. To remove protein, dissociate small SP:SAMPLEPREP_SUMMARY molecules bound to protein or trapped in the precipitated protein matrix, and to SP:SAMPLEPREP_SUMMARY recover chemically diverse metabolites, proteins were precipitated with methanol SP:SAMPLEPREP_SUMMARY under vigorous shaking for 2 min (Glen Mills GenoGrinder 2000) followed by SP:SAMPLEPREP_SUMMARY centrifugation. The resulting extract was divided into five fractions: two for SP:SAMPLEPREP_SUMMARY analysis by two separate reverse phase (RP)/UPLC-MS/MS methods with positive ion SP:SAMPLEPREP_SUMMARY mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with SP:SAMPLEPREP_SUMMARY negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS with negative ion SP:SAMPLEPREP_SUMMARY mode ESI, and one sample was reserved for backup. Samples were placed briefly on SP:SAMPLEPREP_SUMMARY a TurboVap® (Zymark) to remove the organic solvent. The sample extracts were SP:SAMPLEPREP_SUMMARY stored overnight under nitrogen before preparation for analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY HILIC (LC/MS Polar Neg) CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH Amide (150 x 2.1mm, 1.7um) CH:SOLVENT_A 15% water/5% methanol/80% acetonitrile; 10 mM ammonium formate, (effective pH CH:SOLVENT_A 10.16 with NH4OH) CH:SOLVENT_B 50% water/50% acetonitrile; 10 mM ammonium formate, (effective pH 10.60 with CH:SOLVENT_B NH4OH) CH:FLOW_GRADIENT Linear gradient from 5% B to 50% B in 3.5 minutes, then linear gradient from 50% CH:FLOW_GRADIENT B to 95% B in 2 minutes. CH:FLOW_RATE 0.50 mL/min CH:COLUMN_TEMPERATURE 40-50 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE Other MS:ION_MODE NEGATIVE MS:MS_COMMENTS Metabolon (LC/MS Polar) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Raw Peak Area MS_METABOLITE_DATA_START Samples GF1.1 GF1.2 GF1.3 GF1.4 GF1.5 GF1.6 GF1.7 GF2.1 GF2.2 GF2.3 GF2.4 GF2.5 GF2.6 GF2.7 GF3.1 GF3.2 GF3.3 GF3.4 GF3.5 GF3.6 GF3.7 Conv4.1 Conv4.2 Conv4.3 Conv4.4 Conv4.5 Conv4.6 Conv4.7 Conv5.1 Conv5.2 Conv5.3 Conv5.4 Conv5.5 Conv5.6 Conv5.7 Conv6.1 Conv6.2 Conv6.3 Conv6.4 Conv6.5 Conv6.6 Conv6.7 ColGF7.1 ColGF7.2 ColGF7.3 ColGF7.4 ColGF7.5 ColGF7.6 ColGF7.7 ColGF8.1 ColGF8.2 ColGF8.3 ColGF8.4 ColGF8.5 ColGF8.6 ColGF8.7 ColGF9.1 ColGF9.2 ColGF9.3 ColGF9.4 ColGF9.5 ColGF9.6 ColGF9.7 Factors Sample source:Colonic mucosa | Factor:GF_Pre Sample source:Colonic mucosa | Factor:GF_Pre Sample source:Colonic mucosa | Factor:GF_Pre Sample source:Colonic mucosa | Factor:GF_Pre Sample source:Colonic mucosa | Factor:GF_Pre Sample source:Colonic mucosa | Factor:GF_Pre Sample source:Colonic mucosa | Factor:GF_Pre Sample source:Colonic mucosa | Factor:GF_0min Sample source:Colonic mucosa | Factor:GF_0min Sample source:Colonic mucosa | Factor:GF_0min Sample source:Colonic mucosa | Factor:GF_0min Sample source:Colonic mucosa | Factor:GF_0min Sample source:Colonic mucosa | Factor:GF_0min Sample source:Colonic mucosa | Factor:GF_0min Sample source:Colonic mucosa | Factor:GF_45min Sample source:Colonic mucosa | Factor:GF_45min Sample source:Colonic mucosa | Factor:GF_45min Sample source:Colonic mucosa | Factor:GF_45min Sample source:Colonic mucosa | Factor:GF_45min Sample source:Colonic mucosa | Factor:GF_45min Sample source:Colonic mucosa | Factor:GF_45min Sample source:Colonic mucosa | Factor:Conv_Pre Sample source:Colonic mucosa | Factor:Conv_Pre Sample source:Colonic mucosa | Factor:Conv_Pre Sample source:Colonic mucosa | Factor:Conv_Pre Sample source:Colonic mucosa | Factor:Conv_Pre Sample source:Colonic mucosa | Factor:Conv_Pre Sample source:Colonic mucosa | Factor:Conv_Pre Sample source:Colonic mucosa | Factor:Conv_0min Sample source:Colonic mucosa | Factor:Conv_0min Sample source:Colonic mucosa | Factor:Conv_0min Sample source:Colonic mucosa | Factor:Conv_0min Sample source:Colonic mucosa | Factor:Conv_0min Sample source:Colonic mucosa | Factor:Conv_0min Sample source:Colonic mucosa | Factor:Conv_0min Sample source:Colonic mucosa | Factor:Conv_45min Sample source:Colonic mucosa | Factor:Conv_45min Sample source:Colonic mucosa | Factor:Conv_45min Sample source:Colonic mucosa | Factor:Conv_45min Sample source:Colonic mucosa | Factor:Conv_45min Sample source:Colonic mucosa | Factor:Conv_45min Sample source:Colonic mucosa | Factor:Conv_45min Sample source:Colonic mucosa | Factor:ColGF_Pre Sample source:Colonic mucosa | Factor:ColGF_Pre Sample source:Colonic mucosa | Factor:ColGF_Pre Sample source:Colonic mucosa | Factor:ColGF_Pre Sample source:Colonic mucosa | Factor:ColGF_Pre Sample source:Colonic mucosa | Factor:ColGF_Pre Sample source:Colonic mucosa | Factor:ColGF_Pre Sample source:Colonic mucosa | Factor:ColGF_0min Sample source:Colonic mucosa | Factor:ColGF_0min Sample source:Colonic mucosa | Factor:ColGF_0min Sample source:Colonic mucosa | Factor:ColGF_0min Sample source:Colonic mucosa | Factor:ColGF_0min Sample source:Colonic mucosa | Factor:ColGF_0min Sample source:Colonic mucosa | Factor:ColGF_0min Sample source:Colonic mucosa | Factor:ColGF_45min Sample source:Colonic mucosa | Factor:ColGF_45min Sample source:Colonic mucosa | Factor:ColGF_45min Sample source:Colonic mucosa | Factor:ColGF_45min Sample source:Colonic mucosa | Factor:ColGF_45min Sample source:Colonic mucosa | Factor:ColGF_45min Sample source:Colonic mucosa | Factor:ColGF_45min 1-stearoyl-2-oleoyl-GPG (18:0/18:1) 104670 135484 186160 102939 137293 139884 232529 250020 136331 210635 141399 184750 66322 217188 184430 207811 206465 216174 218268 132337 219416 154948 195828 214794 253929 226095 234923 264446 199020 267254 300469 156762 364441 196052 291207 292332 233397 308765 180784 261434 233129 224092 129917 258111 105636 234674 232305 208051 156505 275484 178562 208970 141678 207829 268029 247351 256646 218002 241399 181157 145372 2,3-dihydroxyisovalerate 24873 34399 35354 373419 361949 562411 657203 474519 259390 214709 953240 1267166 497987 1209710 87486 676401 640000 301310 401471 948180 1510783 287406 448139 65930 113723 116774 62251 222244 257871 645589 247192 92216 237802 505855 259182 1035991 420853 337462 308038 63477 942963 2,4-dihydroxybutyrate 1416403 2365067 3177843 4505322 2083194 2912779 3612434 1993891 3321722 2756734 3470350 2160356 3808828 4359871 1575848 3502413 2659269 2653233 5041530 2405953 2308233 2633926 1772722 2794047 3260128 3116213 1722013 1698636 2814535 2073513 2549450 2268077 2565086 1782190 2748442 4654064 2325247 1680494 3515245 2892674 2270528 3349292 1928916 2345248 1522309 1869975 2050313 1890732 2926602 3198512 3286112 3674419 2913386 3304719 2454468 3210608 5161443 3092306 2897550 4242987 3468783 2627728 3645209 2-hydroxyadipate 300308 182203 222803 114668 148522 203744 109375 119239 84245 158431 96570 156302 110345 126863 134759 67654 126695 218537 119785 121694 91648 104391 84316 139458 146897 624923 205601 212530 121272 209692 218399 140083 282244 158954 2-hydroxybutyrate/2-hydroxyisobutyrate 589425 695381 868013 1049238 919910 907117 669511 818137 886241 722850 990601 663921 932122 1149447 769100 1034794 1240186 929816 1017995 974967 1112167 1086050 1320906 1847579 1336429 1573833 899500 795347 1530875 1078965 1098669 1829334 1286556 675262 1931244 1685227 1835605 1745089 2183950 2890238 1318616 2438849 1011435 883992 653472 1091315 880755 894230 1250608 1154595 2385377 1148552 1460752 2209331 918928 2305461 1895268 1576711 1204382 1785665 1840116 1966573 1769366 2-isopropylmalate 429491 257234 425477 399327 500810 484617 304927 1171527 387375 427646 292899 585656 995767 338339 633636 1256340 967283 1304206 567599 273963 208176 298600 344447 364634 242595 250750 300238 124241 398239 472096 106287 183891 420737 2-O-methylascorbic acid 1791642 3643972 3317910 4162961 2749711 2830415 2522655 1819923 4801334 2175927 3236678 2760628 2864566 5647718 1721876 3618885 3238009 2498826 3921035 2173766 1602142 1954624 1710669 2487888 1605860 1822165 939594 1276208 1268766 1070765 1040850 1843239 1313724 962291 1486152 3533110 1581626 1183408 2103815 1916675 1292785 2087637 1154935 918376 628206 879511 978163 751228 873695 1074089 1228656 1141874 1189672 1731201 735418 1494426 1483447 1238501 1028560 1625862 1534235 1360801 1432920 2R,3R-dihydroxybutyrate 834796 642803 1093858 1340767 1002441 1428270 977010 976144 738206 848344 1061326 773664 1125780 986194 824849 1241441 1031506 995083 1841479 839035 957775 650756 741776 1021995 1056237 1018902 774443 722456 599676 640285 966957 944748 846902 847405 1156019 1407552 874172 889209 1280929 1278758 1038950 1472867 767992 769842 657694 658478 948985 801742 963522 1094560 1608742 1398258 836141 1324393 695580 1243419 1173242 1149958 1126914 1414642 1515201 1367740 1213796 2S,3R-dihydroxybutyrate 784806 1365192 1254068 1439025 853792 999277 1259198 1106515 1593709 863975 887985 651719 902731 1405545 761605 1105124 1005291 730814 1445931 639228 830144 748586 653187 811811 798806 705032 606076 478460 577384 851082 820694 820762 590803 917758 1194852 695388 603096 1071206 1083088 762615 1187787 722247 597998 369742 534779 576029 684826 800964 1087938 1846552 1349047 883232 1416827 292296 965153 1000030 903884 985660 1211746 1221071 1028832 779600 3,4-dihydroxybutyrate 1296988 2130487 1793098 3222321 3315631 1948629 1522959 1599548 3513023 1417843 1697233 757171 2657473 4306169 1773788 3021708 1507469 1396702 1483102 1370267 639939 1119153 1037634 1100671 1160856 1330794 655647 545028 922463 830151 626008 1130620 1149794 474870 1140578 2192283 648512 1046152 1226758 1256804 890695 990482 563277 440393 296031 424847 463241 863222 811734 1072425 1478747 650283 588366 1197124 691248 1372029 1383365 1081479 691436 1298164 918152 545314 1051360 3-hydroxyadipate* 232848 224808 264932 307188 265710 228542 184609 322277 457316 161796 235451 274517 283186 259423 208200 252382 307042 200891 304308 294540 381466 256508 314373 324604 235015 445220 409023 359335 307343 402921 315551 272122 313834 368693 315797 300118 260504 330558 336509 279994 240119 315320 206899 335727 456857 356604 294236 290504 828709 310416 369010 214321 322842 385536 197048 339701 345571 568516 286564 339885 322829 3-hydroxyarachidate* 127997 616870 222287 600423 205839 562357 210334 201098 137312 167281 134540 93416 294507 262533 168437 160395 266748 70470 307522 194323 150661 195816 316565 489913 130785 189372 253339 107341 152235 98231 193512 235533 396483 175666 171464 449592 395233 151861 381970 526075 145725 256650 247421 184187 204722 3-hydroxybutyrate (BHBA) 2335486 2120272 1886162 2609313 2320132 1752477 1066322 1269849 1686959 911766 1519823 1057576 1324948 1225196 1930833 3172007 3404098 2668257 2535498 2130090 2081363 8550558 4748628 9862771 7614333 9965965 5910123 6316532 14686811 11767064 8382441 7611137 11602417 7021469 10160145 8020903 13330372 9008510 11421772 19366956 7329388 12086374 3275488 3426834 2537187 2501815 5308291 6461219 5293496 7338224 7461721 4810131 5889366 8465199 4475361 8741833 13018356 9621946 6645392 7156987 7791352 6833300 15159612 3-hydroxyisobutyrate 815740 1124461 1035666 1561221 997885 1282657 977968 1167532 997875 504744 1059259 835957 1033340 791363 876670 1587235 857955 1493418 1434092 972337 1286718 1591271 1000942 2130035 1303607 1934579 313841 1012193 1372950 1800738 1537237 2712307 1491153 1609659 3452151 1516742 2367465 1188797 1725779 4536577 954537 2937941 633335 722621 323064 526144 1040837 939806 468110 1813490 2409047 1468855 1830799 2207485 1290615 2191663 2150648 1421150 976382 1891365 1953245 1670701 2503519 3-methyl-2-oxobutyrate 194938 543971 106109 156990 703637 209742 500305 267526 476093 330248 460129 426584 485182 445539 236394 155446 437441 1251587 233851 456312 720639 755127 213671 116555 148554 393450 111533 290121 330369 146038 395157 484893 257822 284292 145354 286581 198627 184771 212950 223288 113496 134350 192748 443383 346817 265334 152383 3-sulfo-L-alanine 116702 457832 352918 812296 226652 231773 50075 115757 551932 95254 370315 85215 320101 361785 56761 602247 210608 385913 156746 237749 160271 548598 371103 307777 394142 435674 406470 243438 335658 277105 161511 460014 293227 164132 395400 266502 379868 246355 840722 591612 338626 296147 134181 173080 72362 224186 244903 470508 308979 201570 160595 58972 144313 114868 319508 373032 190906 397240 304023 380451 280619 322371 259316 acetylphosphate 6372671 402729 2738533 1743930 2749932 2483212 7191483 6508785 328305 3113900 2682259 4791020 2254350 1617426 8434744 1069578 2241290 2368846 3753683 3348110 3739988 5651285 5586156 6174016 3889300 7818185 3028865 3545264 5679073 3009928 5308090 3430094 4030202 3161198 6483138 4491263 3652268 7131709 3168605 5007905 4127589 5862302 6720172 3755102 4573738 3088850 3804925 3928262 4637823 7762360 4443139 4480419 3744951 10237414 3454400 7518381 8798252 2809183 4419958 4559598 6647453 3458368 8167258 allantoin 8292784 22605608 18942348 14834673 12247613 11265091 10400467 10756280 29020176 10451418 11880961 9622887 11832394 24731784 7628339 11364302 10804443 12434647 14091089 9973056 11621544 5090705 5454140 7302517 7145547 5977753 3983851 5234258 5193679 4699638 4944740 6806606 6011628 4104417 5889644 10247947 7417745 6951429 6240976 8622685 5825784 7674161 5515484 6061506 4906893 5866071 7482537 6309753 5054468 6001077 16408134 8301595 7657472 9294705 5760433 8547890 7965939 6982826 6628917 12847988 8511518 9565953 7743080 alpha-hydroxyisovalerate 343765 608260 485290 1043406 654802 799886 472302 419469 1078427 535110 577394 337811 821988 1342526 463807 612010 636284 529787 684540 769328 452066 829934 1083706 1304714 1159904 1356129 911577 724215 1256665 1031881 817331 1415842 1142764 531274 1758617 1680459 1226330 765913 1873880 2098567 1173092 2451109 719316 760837 599014 719937 730575 952226 1019425 963329 1027100 1063398 1388391 1932175 988968 1449863 1404268 1258837 1384362 2150187 2308214 1699040 1480774 alpha-ketoglutaramate* 233088 1038156 467043 445727 247273 239563 183140 245223 1813932 194310 322688 197942 358287 678367 110897 429757 319175 291367 381283 285895 176847 122559 144206 182345 149395 117748 74033 58455 106063 70849 59044 115086 103826 29433 137915 265552 109767 146138 225557 80647 104988 66243 65852 74446 130055 93302 95004 111163 369790 202364 216010 132767 76090 122221 299685 117707 78603 100668 191521 105742 130880 alpha-ketoglutarate 2455786 5282614 4538027 4345887 6869008 7312919 8230622 6793102 4263271 6899087 5087785 6822025 7335182 6105915 9208395 7222314 9491566 5000242 20387490 3758381 13521758 5761495 6418033 6501779 8016406 6310461 2626688 3443992 3888270 5027884 3819540 3604554 5778451 2055063 6499573 12784279 2702118 6968447 3365175 5389456 2643531 5770188 3491987 2221634 1578500 1804246 3031894 3572791 3021282 5471721 5337694 3081524 3027880 3764353 2965372 6822963 10609878 4374829 3757230 4164614 5346083 2837211 4668351 arabinose 728320 2842946 1475520 1009651 900499 759621 618554 780188 2263089 649429 583564 745385 2770963 647774 680326 586660 501954 477578 545408 502242 882056 955185 2601115 856746 1793877 285105 845037 748564 669597 1155000 937382 842544 923084 792873 679213 648358 334633 270504 168004 912780 509227 498617 377446 757766 685092 776673 968405 753058 478170 1304246 619965 arabitol/xylitol 2877366 10477083 6624766 4846316 4199490 3239403 3879270 3309539 15107054 3409218 2761556 2242870 3432953 12141629 2201886 3530301 3012892 2965098 3157031 3686125 3647065 887884 706559 1182615 938042 1117936 776430 675723 951816 728850 891586 1039884 902914 564605 1092758 2705000 917978 820271 1211853 1185993 757397 1190981 618326 601437 378711 540459 732227 647289 692017 713604 857038 887259 909371 716908 656287 998933 1164317 848131 729730 1011697 822627 833460 859720 arabonate/xylonate 16013599 97704848 41548216 43915760 29008478 20114432 17096404 19827036 126975280 16032758 19360556 14094022 31746382 110212456 11897414 41260664 28722326 24584480 17334576 21472484 19161740 5373933 5593204 7682672 9014547 6320580 3907744 4479116 5329561 5194478 4368300 7955204 6190130 3364881 5818840 16309407 6245917 5409414 9771584 9664514 4950170 6138535 2994468 3564331 1470242 2526309 3528902 3745602 3975917 4155863 4866687 4117821 4190973 4340200 3657285 5357068 5007278 6268009 3244705 7683700 4404632 6113794 4642958 ascorbic acid 3-sulfate* 1274173 3226507 2996591 2421431 1517092 1328918 1281932 3161621 6288109 1974897 1975656 1556158 1806728 3912669 1691755 2024963 2051532 1616816 2476133 1260808 1583304 514510 392997 843694 1019009 555165 818813 720676 586533 641007 1708332 1463919 648304 896123 928910 2139969 592643 826179 1168913 828854 795429 1034396 1353997 607157 487932 712549 677059 305337 589168 902850 3193495 2091787 1303229 2097369 593564 1010131 1049114 468217 671391 1423977 753279 942691 1022056 beta-hydroxyisovalerate 249529 424991 298098 758292 489010 376625 482248 185208 286157 190858 222963 272944 198333 362464 202523 249193 296532 316372 293192 264995 492124 506151 573766 823033 458787 770996 341740 300673 502174 496438 273454 472753 485446 239959 655603 485240 480228 435550 964563 695598 504617 1050058 216319 270358 261245 203653 489010 343653 332736 448355 656965 441878 621765 581993 451198 526789 746087 559438 506316 1105707 488091 623101 429930 caffeic acid sulfate 264560 747809 521141 489065 1158670 615518 1067589 618587 1597763 312614 187226 207219 551481 1761727 164877 213738 182546 170864 190933 604856 923336 122937 82588 chiro-inositol 579188 402649 705448 1669126 985773 738579 487354 667216 380230 1745983 691825 625426 739517 633872 584144 1589381 748591 576909 1000284 658553 503143 654164 605883 652006 588848 643354 432428 468947 636668 481026 466578 645375 661217 429222 591423 866054 527473 497357 642464 698828 664389 810131 449538 502748 331047 420684 450045 403486 443728 419199 462438 848183 1134006 577189 411667 612579 1557029 593366 507353 654014 544394 467268 507083 citraconate/glutaconate 1325710 4461091 2072119 1202929 902950 645946 810086 903564 5481036 1204682 769619 593849 684820 4273017 677531 823931 784117 810462 744846 790982 759425 228727 250403 206720 236546 276450 206383 201809 238507 210862 191810 244131 180130 143810 252976 814443 191688 208613 227650 306010 263090 229934 221636 175038 161121 195146 191446 203515 242670 181294 313681 252671 241726 267806 170485 235698 284988 285523 269646 294952 238063 244893 234221 cysteine s-sulfate 225635 7414659 916399 80283 55224 6083635 264420 41507 2911904 61985 26961 403943 109931 170394 214629 94738 65486 68686 43242 49726 243281 177765 160368 495879 231664 212368 102884 114112 168320 51987 71815 29752 248297 34639 114303 cytidine 5'-diphosphocholine 81701 38050 249545 501206 260976 299041 340308 126940 55908 184567 441108 378118 431887 112309 105742 413587 387393 298742 624542 458229 1168462 726262 471875 972757 812330 842579 696105 822568 1030672 630441 1111219 1039254 841011 618373 774334 648848 866382 897810 852766 820259 694566 740493 974130 670229 473446 527962 984033 664849 722870 646281 761898 820299 746691 667659 520526 1046635 663658 734233 789134 934224 883319 928622 1096319 cytidine 5'-monophospho-N-acetylneuraminic acid 295339 181894 527334 574395 349370 318556 684825 294593 238785 299360 409141 169699 222605 353393 261948 474116 277421 397066 342022 328691 507386 258806 587368 556269 756003 543923 635334 699349 550602 1003710 692020 649976 537903 741106 509126 675175 680260 616957 778538 515369 920477 605116 424256 313761 319976 793031 503273 442496 412244 503158 684073 498676 652333 423781 741079 658927 461889 517394 611027 787826 728345 738971 cytidine-5'-diphosphoethanolamine 222379 76306 434703 675572 334331 466326 419889 180794 135892 224064 592585 513302 530121 143432 150339 477721 524957 438823 1011387 649008 1076057 620475 428091 811580 720133 925312 611905 736006 825678 607635 954235 777872 712725 572239 736680 762578 817907 738494 740384 814472 574614 782927 762997 634881 353754 462082 793214 569922 635457 599297 682219 752207 653458 601284 527330 980510 740467 680343 799184 893129 856906 971849 975604 dihydroorotate 85599 244553 169538 163046 139294 103041 81185 115602 311097 155633 165812 64713 152394 195154 58168 217492 232165 148940 245623 149384 180217 50583 41365 151847 69195 44281 39008 50280 38836 28616 50270 90556 42610 36659 47878 117110 83217 66580 111392 64306 65926 93892 66293 59770 76154 37134 72937 42584 41307 68563 111286 74560 32646 111811 111916 111507 87041 101006 89945 95114 28139 erythritol 67968 268467 167707 206914 124777 117629 75269 87287 422889 99490 100873 159591 317512 73861 116977 75530 124044 116828 111642 126758 37665 121034 41912 31285 120376 279032 36942 331149 57269 77622 77618 erythronate* 11405833 27182038 22778388 28849818 19264032 19397870 12492077 14847087 32130290 16003416 20718306 16320871 21888184 31841042 8418498 26913084 16936000 20154252 19409774 16175358 11326975 10140951 9324595 12072822 11465429 9629802 8618982 7945901 10539635 9937789 9186882 15805593 11032799 8005008 12002454 19518700 13153120 10754441 14969119 18476748 11398505 15174896 7527586 8190318 6305586 8250425 8525773 10641429 9513681 9926480 16447271 14254696 16063023 10214322 9837906 10517523 20324912 15417022 11092941 18300746 15193189 16900388 11994498 ethylmalonate 267544 285933 225106 228577 253155 460218 259216 253259 309487 306542 385151 354574 281588 281812 446841 985727 4612973 2844327 4177571 2631470 3966666 2128163 3092601 4661838 2479854 2168238 2108075 3432112 1878344 3569004 2365028 2781325 2547155 2899829 3650905 1802455 3144659 1413029 1215123 890210 1437198 1859749 2430373 1894525 2381352 2391705 1457360 1276852 2094304 1557233 2538676 2295964 2369087 1801676 2107359 2425219 1213731 2486616 fructose 5093372 10289753 7605381 16334894 16118027 10934222 8139734 9098491 17445412 6041349 10834883 2863491 20979212 21203692 22755132 16508686 11316533 5938511 8877323 7808631 3236666 2854347 3203932 3149927 3080813 3042689 1754404 1761742 2994181 1772063 2032472 2886649 2720901 1342548 2991530 7834885 1790574 2609658 3230886 3371850 3005350 2640847 1734618 4460693 3310570 1168831 2302479 2138506 1858177 2243284 1988530 4196657 2252339 1493191 1891685 3469150 6948347 3205806 1522239 2610384 2174672 1861114 2358229 fumarate 27243194 30680840 45153760 71142544 58156428 60165504 60044636 38577888 34013956 37141024 62084200 47250148 58201144 48810040 38951828 70266000 52266300 57365104 67934136 54643348 52128408 48842032 46929976 73542344 54703940 65465596 38413280 34209504 48723400 40339840 40268000 58471560 49958256 33689120 70035352 66257372 64381360 57364656 76661816 67363136 52878208 85834136 36317464 37081148 24530316 31086906 39840636 42041300 49963132 38811648 47062784 48476152 48650720 35832792 32633478 58132296 70651424 59600452 44167432 61347056 57855848 60594420 46720692 galactitol (dulcitol) 2243928 11509792 5963787 3983980 2687354 1683482 1430176 1962669 13956891 3254123 1964372 1352033 1826189 11497887 1609073 2976381 2139987 2200149 1818596 2263628 1485092 182919 166810 168148 204477 196115 107970 149004 215833 145580 123723 160051 159105 105386 178060 1468908 202644 169767 216540 195433 160571 189561 140250 110947 105738 142511 153811 124170 179087 162065 214964 164016 185031 190469 145356 237451 185930 175174 121031 244188 201180 180342 208181 galactonate 45411076 242765808 114611328 65186952 30690588 26292196 24879504 28389474 318482944 44737592 23509200 16187016 26031708 236012624 27602004 31838604 34289596 31325656 30258398 24246404 32944800 3735298 2415259 4182849 2285827 3250413 1768856 3389618 2974958 1960619 3128364 3385274 2453487 2086913 2903825 21054132 3134465 3208928 3572278 3370938 2057765 3963597 2241899 1518030 1555635 2042689 2022849 1944655 2748330 2660068 3869303 3316663 2700508 3753823 1845216 2511001 3322718 2602343 2518519 3919175 2669157 2962010 2815395 galactose 1-phosphate 420755 261014 912452 1089192 1128683 1125619 1396887 646062 46005 321368 770309 853044 185485 517451 801875 1162135 985714 1244583 1160404 562539 1129811 858883 1113015 1271283 1248561 693269 808222 1066624 789242 1020855 1297693 1363235 643292 1321482 1338301 1023569 1433339 1209084 1005072 930902 1195288 914131 541086 408956 515111 617470 711538 754850 892896 779423 606190 896553 859765 755621 1459857 1427391 924337 842422 1154210 846925 881200 1021579 galactose 6-phosphate 1181179 875605 2288359 1720557 1724000 3101838 1668192 1895362 396746 2336323 4146241 3267872 2822639 1284096 1114445 2230525 3315123 3935952 3828639 3147971 1628903 2320724 1998220 1590694 2458834 1759441 2226278 2368977 1878735 2835609 2394622 2183074 2466792 2036567 1972732 4021461 2803490 2851374 2109953 2685572 2413711 1724482 1614489 2435800 2425147 2678399 2848375 2758750 2171468 2666219 3439425 2388350 2644945 2168516 3249852 3633786 2811520 3187703 2829206 3987059 3348545 3128688 3646264 galactosylglycerol 3002450 11450452 6254442 3873846 3326681 2307495 2564569 2482399 16435645 2785631 1748431 1281706 2280237 13118286 1587377 2227153 2149469 2043209 1726053 2590070 2930223 1429760 gluconate 58378716 435252352 192230432 106279984 42341480 29340684 19318862 30402348 573680576 64116672 30706744 11095537 32808074 426700608 22337392 49725248 50005944 36381112 26531434 25773652 31686424 1142429 1623216 3139485 1668939 2089567 581970 1163998 1306717 1034525 984237 1408285 1428042 169894 1793382 26330334 570611 1739544 2542408 1351824 820457 740082 539755 246032 480824 220659 1174249 397924 1558711 1256320 369108 920423 693823 1094483 799133 3145751 2044630 558475 1559397 1093019 285204 472934 glucosamine-6-phosphate 3937712 2856281 8061241 12540422 10566483 12208575 9652687 6204117 1072113 3104534 12605286 9241913 12268923 3807341 3292330 11947811 10169359 12715975 9441207 12963818 3192832 14482746 11866508 11728424 17787538 12239095 10731533 9391547 13891714 10359514 8180724 14124158 15856590 7287981 15644644 16794232 13194121 14425671 17292084 16105179 11950482 10722619 6593665 7256245 4034517 6048229 6948819 11361371 9710774 9965987 8446088 4490537 9845864 9091744 11244996 17915272 17456260 15383614 8385097 18989964 9817825 11432349 12814582 glucose 18342808 66039764 29424804 45228880 45737588 30521178 29524996 23920604 41705724 42518900 32863240 14259675 62642084 60949264 26342652 47667588 28667352 22542098 28060510 27781254 19631476 36949424 45792592 43449924 51671112 37843284 19340512 14221567 56110288 30627350 23411538 44069820 48509088 19990090 44408604 52094592 31851130 56779632 44719616 42398072 38254392 34655408 31062956 21756520 28943008 36026828 25205516 44100980 59207160 72562544 66085048 49621736 68459808 85690000 55292028 50273132 75836784 53808176 39391404 54938860 50521976 35467888 46217224 glucose 6-phosphate 5953446 3095958 10843649 10305587 11120807 10854610 15264121 10950980 888897 3234946 10417481 10821914 10596832 3213970 6107825 8150451 10183126 11890353 10868476 13938220 4564261 19154750 14479605 15394264 25006314 18103044 13211604 12417584 22603414 15745068 16715884 19891956 24907146 10911900 25529346 18736856 19180962 24268910 24297820 20986074 16266329 17536880 15359510 10193469 6478512 8782060 10774118 12842949 15894858 20479578 12840897 11078542 15790059 19778136 17607158 25863564 27406702 17734728 14924734 23048836 15506849 14045819 20588692 glucuronate 8995283 13551199 13602011 13234637 13824600 11091289 11308483 11139720 19210432 10026541 8098313 5576218 11247483 24623276 10633661 11210211 10017623 8531285 8458213 8058594 7561900 9385127 9159884 9008915 9222702 9547278 8649635 8845347 12616595 6936770 9570597 11021976 11102153 7280249 10940811 11198687 10784019 9712476 10683030 10266202 8511184 12536951 5957073 3987289 3597779 3983316 5216674 7992845 6083963 8179810 7952552 5339503 6587512 6921547 7089048 10219296 8964172 9916638 7868798 9731307 7796070 6168605 9649062 glutarate (C5-DC) 428613 496201 477230 468413 348652 383766 514655 520640 429107 342981 342615 399179 367965 446217 351781 385713 392814 423176 513698 347554 624213 8179347 5132872 4944309 5076746 8836558 11293840 8137371 3780049 3009436 5264782 3038872 2913500 1688780 4564073 1833712 4550182 3837233 6034915 6307570 3514804 4236817 3463482 2302371 961951 2356797 36046932 25009652 3709231 5775165 4292039 1961320 1343305 3258266 16358595 14602574 2764955 6222152 7783511 4331915 4667807 4305221 9259680 glycerate 42214600 69002784 71486448 83289328 65377976 62446472 43932408 39735940 55333360 50883056 70648696 62241016 72032912 87280128 39901812 79496736 67412888 66689556 65345724 55324632 41504048 45530328 44342304 56592500 49744148 46534432 38846564 40275352 48668396 40138336 33955444 55170072 47490928 41111792 53270768 77624728 52539404 44949656 66864816 54831220 48874064 62449128 35464392 40899304 30678598 33175238 44429480 40129584 37628360 40716580 43326192 43758000 50290072 40990752 43081292 61335580 48104496 53420020 47192328 66753604 54466056 61823164 52055784 gulonate* 26990496 73627896 54503300 42395864 25145198 19851848 19891364 24891340 129015504 24066432 19238908 13763900 20434234 107211784 15738250 22951172 23800104 18721892 23095784 17588136 19656068 15688086 9582707 20879708 17990848 21694608 13713650 13030970 21287530 10482891 14906289 22128384 15932118 10371267 22974176 29675802 17606064 17182528 22487588 25288946 11541941 32871350 12382246 6885000 4445556 7507932 9906630 10713803 12086417 12510106 13607877 11499702 10520692 17467114 10178759 21361036 14876015 14251649 13482154 16858692 18101920 13148214 18670834 homoserine 508861 1659296 414935 464515 370677 814230 1946915 345151 421129 592604 413519 482697 651340 397298 161074 297624 230113 367708 433507 387813 269142 1104000 479263 420421 545605 803963 155583 488618 522751 402305 1457512 719750 925752 305511 368448 228693 198378 429096 155561 483369 375484 290880 261514 358694 339019 302581 307505 238100 546380 681536 426076 342950 464063 1181162 419103 436506 inositol 1-phosphate (I1P) 3780710 1064459 7928176 3563057 4133761 6309402 5049260 3822456 254695 4576313 7650796 15930896 4829016 1324125 3520537 6348094 9058394 12040685 12664708 6653651 3583265 8551797 6831325 7203801 8896023 7802190 5858292 8988991 6447851 5462814 5812502 5966318 5952020 5030730 7476527 13245350 8498765 7853612 9790708 5627606 5480210 5594828 8709679 6936406 6090792 7681252 9623047 8363498 7879438 5829861 6112422 8609195 7819726 6745271 8815386 10273503 9242422 7600411 7653518 9208270 8048675 7853567 8414320 lactate 199347440 249003744 309546112 315839808 271299232 282854112 266541920 280082688 270342176 208564784 334873088 284561312 317516224 345355872 211842720 311609152 278375808 322781280 345130720 305721728 206596432 244603904 249415808 265553024 246734304 283009312 174838832 205671392 197643072 181684320 198683840 245900288 186788784 182506304 284046048 401104544 233001472 204803648 290859232 285888192 216208784 304211904 208105344 161287088 126800680 194471216 193428176 221269200 200408000 215638032 260733904 215924336 221857824 248604784 186666144 291715488 256317376 235935360 230641904 299765792 293428640 273967392 236575632 maleate 1165020 3606922 1862198 896091 959688 1425777 742543 798843 4071664 1974458 1608417 656376 1173628 3309307 557796 1314435 1041872 1229219 1198684 1057635 908135 239074 301097 284175 185484 278232 183337 205557 257679 258257 316748 228238 314470 232957 310840 830277 308310 302183 282366 313781 254809 437543 216045 290761 199551 182663 219288 232121 271299 222747 309603 394621 294092 228106 219776 292773 343755 278245 332011 323970 333148 261559 258317 maltose 716521 824978 531093 1184911 522193 614357 149658 3103888 1568323 352016 968221 1781381 408844 1311835 465346 886244 1283966 1595121 1241517 709182 371577 299771 326768 765327 756688 395972 1551677 1996530 939023 530288 373920 510037 929852 789170 413065 192601 882025 545103 799309 692614 227430 1440327 mannitol/sorbitol 30422170 118819544 62562636 42355772 22644176 16227852 14232435 19197804 158850560 29797162 18864974 10451914 19008926 125259232 15310344 24001354 24133208 19118780 15741801 18292222 17604994 472590 380891 698692 485777 458546 312487 690149 446830 400209 400333 497841 411841 324897 468002 15255146 496327 767024 370641 403024 325642 394200 316273 820000 541733 573980 758136 479761 676024 390187 928082 865609 671933 601823 423623 422083 1607086 995719 682339 563547 705528 656541 533096 mannonate* 19488764 107103816 68373880 28170236 15885881 11639009 13541596 18457482 131260168 25294724 10646024 6384463 12678330 106775592 13336829 15254128 17755120 12901445 16998540 11738061 14214923 446425 365103 785815 634244 1121226 307634 492080 486142 440734 549022 394941 558631 175515 873986 9646457 395234 393904 544742 591282 244713 717187 294668 230963 223036 381805 275576 332344 301364 868380 549814 370841 476979 234506 451539 578139 377999 317246 374272 437203 305092 347146 mannose 2923728 2448544 3556555 7694275 8272503 5301803 5158960 4579087 4634050 3009909 4051350 2807479 7225720 7923381 5058936 6865673 4217470 3449814 5745021 3472753 3028118 3060888 3735834 3558943 3649891 3873545 1838317 2030359 3293077 2165870 2101918 3404836 3531518 1528983 4052220 6413783 1918453 3479442 3771800 3028485 2640242 3623192 2643876 1387508 977701 1374987 1450758 2430064 2653834 2998982 2075901 1411906 1819350 2008875 1896350 4844741 4417981 3410959 2040991 3206841 2692873 2009816 2738409 mannose-6-phosphate 2083174 751866 3165099 3366770 3378408 3233171 5583307 3569944 233525 1005708 3063452 3969483 3176192 915029 2200554 2465655 3040814 3505802 3704854 3839232 1664687 6441727 4551775 5565614 7031965 6668992 3979568 4284723 7662750 4805366 5600546 5446595 7722062 3305195 9202843 5908743 5491077 7944331 6391816 6435961 4739879 6037525 5308437 2889582 2134486 2440250 3402465 3873169 5196481 6975879 3683723 3461717 4432855 6339347 4922635 8741067 8813974 4829867 4445457 6093093 4882279 3946809 6700073 methylmalonate (MMA) 1303456 1485649 1631051 1878014 1928087 1998656 1831089 1677409 1335243 1630241 2102812 2416857 2150957 1768621 1161177 2048696 1894076 1696656 2537393 1707108 2464053 2727824 2104256 3258986 2998500 2484867 2289737 2592248 2845292 2336152 2290255 3175197 2828309 1830611 2972900 2769783 2784682 2424006 2610855 3404168 2267459 2856396 2013866 1836126 1638293 1794041 2249851 1665239 2124486 2179536 2877968 2194926 2470098 2064301 1754364 2797779 2318273 2255234 2134309 2650231 2257090 1993701 2925342 methylsuccinate 402029 470929 427362 406042 405267 431193 375225 413368 451898 408460 442497 373895 427168 479884 341563 463495 403265 401409 440927 363781 655612 3391915 2702022 2267904 2142331 3334282 4182785 4009277 2461737 1895059 1811682 1802170 1699568 1680852 2421234 1231325 1553059 1324560 2257963 2304047 1190443 2030056 1077655 1050407 771513 1112621 2372887 2687334 1465608 1622837 2310273 1490216 1998591 1756304 1646987 2402296 2041295 1192125 1716546 1863455 1563465 954420 2379970 mevalonate 34062 151861 222124 388488 277094 182368 199765 163072 243031 183511 201198 66679 193250 318570 135285 190325 180804 158380 190802 136472 84790 305244 338836 334113 360328 428344 134564 125999 266434 122406 129672 284765 275738 82311 322999 293814 278810 249510 367088 402876 119292 339179 151706 102215 58802 72858 275599 318237 308648 277548 444804 288379 348405 203514 155967 375598 604791 340725 262264 397422 321095 225386 342892 myo-inositol 106163024 94843800 200750160 225233168 174778144 201339744 183409248 151865936 113571624 157615520 289593440 232793344 194688144 192378384 130454920 243107504 199517664 253884032 278497216 229615696 87451680 197929088 208989408 135197520 180679824 227918240 151259680 187788016 143266480 126233816 150409248 146792832 122167712 136419728 172932672 259544592 175589472 149153792 189318544 148874096 172836912 151296160 211055600 231545024 154002384 161243808 272658400 198524112 187152432 140765904 208246496 180035920 200771232 177643232 199262080 246768976 209654032 223363536 212190240 318770144 254619808 247024128 239905456 N-acetyl-glucosamine 1-phosphate 507332 191854 620470 702892 463852 668743 350298 613903 145773 587908 741833 528988 624797 340851 428684 534189 687439 511696 1370059 734847 401117 423985 309149 379397 298408 498019 288955 294375 391726 355994 388693 423003 342737 217564 366539 689775 319578 333557 337744 493182 218097 462668 370451 378803 231503 334108 461885 307244 335496 439613 358534 436292 469841 431832 285344 516235 604042 344735 383818 462587 511047 408701 458815 N-acetylalanine 12070313 22462552 21000552 16013610 14750933 12269911 10564641 12569521 28445978 12328524 10529566 8246797 13141980 24235268 9711981 14713417 10068904 11033690 14891903 11510420 9649689 5284107 5694489 9117303 6978254 6084452 4586898 4283624 5206400 3340497 4105862 6726174 4861526 3358366 6208410 9749376 4543847 5014702 7335583 4793454 4247165 4928766 5667724 3801654 2571511 3466266 4126579 4408575 5001687 4816190 5189795 3620994 5521217 3550368 4637490 7782275 8912830 5914967 4374509 7095825 4568172 4560532 4529690 N-acetylglucosamine 6-phosphate 446766 168293 936409 1148308 1290343 2551874 1206133 847461 65963 1144356 1547062 1492610 968640 542365 450722 1025613 1130129 1412895 2177358 1566669 1379300 1168047 1265414 1176237 1083618 1456124 1011488 1216509 1749817 1482302 1519870 1041962 1490369 1244927 1567799 2020589 1365480 1227443 1404521 1477282 1244189 1600496 1164979 1159049 796040 839916 1338397 1028545 972430 1412086 1476354 1423278 1630434 1631549 1032191 1800008 1150819 937995 1355228 1560192 1626357 1532743 1772452 N-acetylneuraminate 5450210 4967600 10011389 10872188 10173252 10420166 10101165 8655660 8908240 7264098 14380077 9904333 12071181 12670711 6326082 10351305 10094020 10715204 14693480 10187265 4560953 13989972 12567799 17734750 9379421 16247184 11038880 10447502 6862747 6489229 7568689 8525962 6997002 6171618 10053443 15896264 7881658 8327748 11450099 9665599 6621214 10124676 8859331 11124742 7946888 9071375 13326009 10348739 12247412 10964130 9424143 6981982 8103922 10666222 13100440 16926082 12668580 10519748 11164071 13085612 11861186 9660283 9771957 N-formylanthranilic acid 45251 112135 149505 156847 184769 113114 144006 131338 81440 80003 134505 115784 54787 95323 92682 120490 92146 100901 112337 114235 169229 81051 194021 64155 50819 62638 160095 123135 130617 454513 147470 98180 196037 103005 186607 101997 123659 233983 127613 96091 136464 N-glycolylneuraminate 129844 190133 82827 291120 190634 188886 62091 139593 53589 143409 133980 220467 188627 277898 188938 178167 50307 125036 141505 379898 512547 1008396 629703 406754 263160 207380 273913 337225 70204 423968 332890 212433 340679 796545 456088 215479 795399 634787 358996 446393 140624 227601 147681 179744 147829 401505 358863 317350 75712 300280 600943 621891 884013 154755 359725 154038 451659 211361 233940 400014 N2-acetyllysine 1092444 1245618 2344518 2499623 1814201 2125375 1698457 1510020 1710738 1675258 3569936 3516737 1766531 2204640 996345 2005519 2701012 2627295 3331061 2056290 3102209 642778 409139 762223 691930 553475 1258945 377936 611343 514020 367050 499271 438552 279798 528969 6349733 501676 452552 729160 799481 506030 632625 327474 389581 209784 942931 7334733 4540611 1315709 588324 962384 1183481 2410123 588111 2367828 3237004 3091459 1370840 998665 1185625 1008167 1413955 2845655 N6-acetyllysine 583358 1128619 1499615 1293175 1071814 729700 543466 669961 2320061 846955 747177 462889 828431 1989689 457007 1065839 687585 788971 899965 644320 662145 527287 310444 726978 612556 1007572 504483 342869 640170 519150 318873 552371 638461 163979 673806 792691 357765 676438 849890 849335 607100 861697 247900 251991 91890 565122 861391 851142 471146 535772 400322 294431 498902 309007 511606 1010428 940232 1334463 1557050 1164650 600766 756284 965122 orotate 6577321 8335909 6812614 18383686 15249427 12565680 9773099 10400171 10554489 7234058 12351105 13619903 19699226 10429246 8849756 24205830 16883148 13012419 24996912 11593971 6333831 8437388 7988902 14329589 12741220 9932338 7640792 11322264 8905951 6450585 9265776 16105236 10012196 8101972 9617770 15436651 9544903 13788597 15082739 9892968 9384300 13016212 10360416 8078974 2627007 6956409 6002145 11118690 5794639 8542115 9412545 7830869 8347095 5039855 7429955 14257295 11847778 14432326 8676314 13769272 9319728 12197252 6456505 orotidine 1788041 2826184 2543040 5304535 3522892 2673653 2854592 1872415 3420310 1791703 2133263 1822324 3297424 4380830 1628327 4373710 2944495 2110902 4634226 3134784 1315093 2271016 2012405 2558758 1927233 3138784 2426675 2050535 1808474 1807718 2078987 3009380 2163496 1617495 3161680 2765017 2105463 2811589 2579252 2615617 1787853 3285316 2007438 2399002 1283899 2365734 1324003 2891999 2279158 2853231 2109803 2502039 1998861 2005931 1726400 2414409 3306670 2566738 2893242 2531238 4111106 3104647 1562143 pentose acid* 2520662 13025898 6617235 4068682 3824915 2394451 3020189 2884657 19625144 2687285 1399910 1183535 2721908 14756676 1311150 2103708 2284320 1773439 1423619 2705853 3795459 79297 99697 1420668 1448951 191515 220057 536818 715439 pyruvate 107332 708025 314354 351985 306285 284550 301167 221605 453043 311053 317752 237123 296502 949717 144689 277396 315995 262074 381043 379851 263701 829333 607357 841317 623128 872537 553292 470377 617314 600977 552688 786778 543065 398856 846772 824021 681689 510313 1055024 1350348 698575 907538 387193 468961 225288 366559 550634 779335 471475 517882 505995 401024 541064 512056 561599 944596 747554 658260 597780 859293 852513 682108 881195 quinate 6618418 29386400 15094274 10039702 15216494 8363752 12826445 10259904 39576052 7006157 4194261 3947102 10658448 35216936 3215721 5543676 5913086 4344226 3016317 10322333 17256488 537382 521569 690221 222764 248222 78352 135227 203333 105500 245652 70483 248324 150032 3132637 153519 220642 268324 115895 112794 183402 120640 139673 73949 164881 215298 416625 702583 144080 177053 699490 133356 116772 189298 207151 134787 ribitol 142852 310017 402654 470355 312515 257064 296425 249209 431465 242623 245271 292278 313401 496410 184522 359813 269357 348139 392520 288254 205360 53604 61593 72783 123311 65146 61901 48949 123402 111031 79464 130623 93812 86112 295971 55167 92573 99505 137323 77149 90450 60866 43362 52585 63051 57421 47533 68171 99288 93416 100752 51798 45949 120615 253508 115770 94946 129003 134904 94610 95891 ribonate 8179936 24632316 14640464 14048988 10695963 4349365 5863163 7081968 41795824 6532564 4808421 4891219 3860245 34863076 4528267 3456158 8070046 4215716 5428244 7449519 5718853 1184311 568716 1704509 401801 1707519 355835 984948 1359363 1348246 1013150 679711 1514896 1156745 1724875 5822788 1621932 1461208 1790199 1833732 1529979 1588854 1438962 1640492 1223557 1321155 630408 681517 1106242 2434086 2068147 2349695 5582053 1383227 993149 1863140 7216689 922979 1533716 1575600 873593 1643740 2344428 ribose 4127129 15358867 13759358 3999308 4366524 3651609 3038540 3166225 10750590 13921099 3579500 2610490 5015779 12895694 3590996 6332770 4325772 2618512 6126076 2246406 1854263 2377542 3216790 1965725 1813973 2583751 873619 1270633 1553318 1250660 2178697 1609915 1719010 945616 2739522 5300851 1155511 6050043 2128626 1893936 1968433 2251788 2020712 1065023 941519 1162547 968186 1450417 1785261 2248328 1726840 1345777 1214257 2532383 1318474 2584802 4272834 2325623 2067836 1858518 2390519 990900 1774556 ribulonate/xylulonate/lyxonate* 17821400 30292516 21574572 33901016 23554960 19813500 16168143 27218612 38328488 15228711 21586928 18600826 42789868 43281236 16260414 43856856 26396366 25248242 21325904 12755702 11316454 5607780 6549233 7740997 10046582 7330039 4480197 4244076 4667712 5412267 5535648 10290957 6454839 5717133 6861508 17288330 5374713 6856645 7648168 5421207 6368516 7009133 4598628 6001704 2803467 4088891 5033000 5089980 5548721 6443970 6857767 5562953 7876470 3709675 5024984 9375895 10461316 8584618 6778934 10375406 6637424 8086030 7895541 ribulose/xylulose 732007 1209632 898015 1823205 1813677 1375182 880665 826615 1676044 1419145 1058835 551035 1900137 3164146 1047189 1698727 918722 841263 1027678 891708 641044 488730 539599 718026 541396 499805 273285 289868 398869 253220 284679 443321 502231 266743 412724 1263224 302434 510501 502348 482116 353276 414343 232532 159870 201389 260236 305376 350430 257360 292678 356067 175761 385420 208118 336734 503703 636302 558916 298598 606646 476781 417256 432175 salicylate 166306 131298 197860 160574 105424 132432 138607 83423 160285 114193 254697 68665 112023 199990 115740 68837 97728 128239 84106 105117 573300 389186 457205 269367 574583 256898 338623 280178 173032 192054 141245 168493 97717 159312 243123 269044 227803 216299 213397 132327 282991 216388 125553 125817 173184 188239 282236 216145 179849 231449 116744 144359 216300 162709 174051 210972 208343 173243 258751 225889 140462 259780 sedoheptulose 4259375 7387029 6931248 17334580 16994372 9271097 7133807 7011233 15835430 5894836 7336777 2188621 14528874 22999936 8859865 15062214 7005448 5720666 5733177 5758371 2177562 2800483 3386498 3430205 3612700 4001979 1281529 1013063 2663638 1849567 1470598 3119823 2907609 1004507 3346428 9780117 1446581 3217546 4158726 3541794 2509871 2585082 1202591 621876 596459 743288 929466 2030858 1615647 2592958 1297599 617419 1484594 1399742 1487952 4699324 5411554 4049276 1377157 3178089 2021315 1476758 2426879 succinate 4071645 15862407 5703923 9995568 9694524 9829448 7177279 6945354 7899715 5219698 9389984 7339245 11795601 18130128 6902662 20875636 9706192 12219116 8626577 9449422 11758342 11099205 13384398 11496778 20884510 10621985 8470556 7131290 9022979 14406551 6666470 13242423 11730017 7199979 12597249 14490695 8628425 11234180 18521726 20131642 12661041 21570828 5287606 5815713 6515766 5829625 5646016 11958056 7650966 8600960 14931619 5902940 8716743 9701629 7058028 10759509 16208867 13984092 12723463 17830296 23707018 12988422 12462940 sucrose 3510098 12268329 6999504 5282227 3663768 3490370 2996964 3426138 14753235 4594280 3745820 2345225 3200438 12450305 2455244 3803384 3559150 3412334 3689793 3247620 2687145 151766 63866 177159 114311 257046 144791 113725 2862437 215788 70952 159332 34785 99075 43214 29586 39181 85900 328214 178956 52750 108369 threonate 46758660 58629348 103384600 178043760 89157784 100646040 89036544 43588280 135124928 49341016 91216752 70303808 76837848 130856688 24275360 84183848 74872872 81641680 84023616 91628880 63486140 130004648 58961484 158231888 111685232 150078560 123515256 124288800 156377424 117246168 149503696 168472160 127836224 131481784 143881840 157616416 175896144 111464392 223822272 185966400 162653616 204044848 91077880 116118096 72392992 96061552 129132360 104655376 95687760 78853608 91621240 117413432 123113376 116656696 82818936 121106280 88512800 138374496 130995096 165695536 168262720 216892976 150459168 trans-4-hydroxycrotonic acid 280616 379706 415458 378503 416925 266675 124516 281974 149371 175352 363626 173344 342231 205008 270692 328075 260711 287298 70924 408645 430376 399996 280627 180708 146765 200873 191331 292611 321914 158412 270463 486738 257307 269558 257173 330242 349423 230333 218615 383225 262980 255915 220850 367059 269122 258741 224795 433150 318560 249728 348635 336554 308477 184657 tricarballylate 185432 125882 424104 261519 173966 198036 92000 164623 154200 273110 183607 273237 169672 226150 267940 233513 261675 476570 319759 255454 1042996 935790 1320740 850561 1413173 827853 1208171 655290 510710 802774 662707 595951 289511 753989 543569 612618 415825 801848 918310 311217 732916 391991 480176 215547 311209 747282 889836 565725 903002 1115036 1377057 2817544 790084 414118 2505544 2998568 377205 588767 1616536 887305 598771 1302606 UDP-galactose 108837 23339 183851 228158 96162 98935 103055 11662 59920 32514 236710 105826 173470 5445 23282 331814 250336 178269 468917 246951 1303476 165743 33976 353967 207146 222847 264027 264868 194263 266400 444570 346296 125417 387728 65713 80260 312378 121779 160399 131037 188741 294987 255629 389091 104705 293629 342441 138620 106568 33718 216288 467647 251296 171263 158139 178895 19554 110457 158945 120694 153378 291856 39639 UDP-glucose 452537 206042 495313 892383 306158 341123 217035 155066 250033 138202 747409 446273 641865 104059 111102 835864 705124 602067 1199405 830997 2235896 578046 159135 997753 579756 658655 792900 683500 581989 701887 1466261 840013 441717 1016112 377578 370027 1088980 431824 575708 417594 621176 813170 867788 1027254 400212 739053 1098740 441229 430829 235394 689773 1322614 755226 644542 500348 604087 193392 365717 592757 400653 634601 882701 281319 UDP-N-acetylglucosamine/galactosamine 41619 46343 50118 53629 263972 100386 94324 49134 54809 81340 246301 82376 3744542 109447 137688 53596 68995 74662 28995 113650 65224 47844 33703 140980 30476 71897 240649 241960 55187 57674 55596 101791 uracil 45887820 49571672 75761056 111255552 94316664 93824024 89309448 61098572 61991120 55229920 78662016 69525304 93891440 91622040 59564388 101183392 80157200 77928728 109254760 77523832 53625736 70850056 67559600 78632432 79581064 81903864 58214720 57734216 64224728 49368752 57828992 73932680 65471012 41582988 78081136 89508688 63189488 66901848 80034984 69343000 59077104 78636200 66384644 57062548 34303928 49287856 51238732 59791880 58808388 62015616 51320808 44805544 50490552 52943336 53906368 89210448 75503816 72906584 57847304 80877304 71348688 71509032 66904128 xylose 141137 199515 147683 141835 130938 62233 124173 64980 117926 178772 77574 102694 112785 66300 1188730 2159265 4999299 1573712 2398671 475522 246974 951155 801319 586602 748754 1405439 279842 1261177 1345414 762292 1263283 1192249 1065799 570930 840503 79168 362051 418444 546665 294282 385463 1865364 1036741 558249 346871 809004 787587 1000639 1002263 1632559 762905 547784 1739187 877416 381193 1782325 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RI MASS CAS PUBCHEM CHEMSPIDER KEGG 1-stearoyl-2-oleoyl-GPG (18:0/18:1) 717 775.54946 322647-48-3 2,3-dihydroxyisovalerate 1050 133.05063 1756-18-9 677 657 C04039 2,4-dihydroxybutyrate 1793 119.03498 1518-62-3 192742 167259 2-hydroxyadipate 3000 161.04554 18294-85-4 193530 167943 C02360 2-hydroxybutyrate/2-hydroxyisobutyrate 1258 103.04006 2-isopropylmalate 2605 175.06119 3237-44-3 77 76 C02504 2-O-methylascorbic acid 1512 189.04046 17860-87-6 99779 90149 2R,3R-dihydroxybutyrate 1543 119.03498 759-06-8 13120901 17215960 2S,3R-dihydroxybutyrate 1660 119.03498 5057-93-2 10964471 9139682 3,4-dihydroxybutyrate 2204 119.03498 51267-44-8 3-hydroxyadipate* 3131 161.04554 151913 133894 3-hydroxyarachidate* 725 327.29047 5282918 4446045 3-hydroxybutyrate (BHBA) 1480 103.04007 625-72-9 441 428 C01089 3-hydroxyisobutyrate 1619 103.04007 2068-83-9 87 10140307 C06001 3-methyl-2-oxobutyrate 911 115.04006 3715-29-5 49 48 C00141 3-sulfo-L-alanine 2890 167.99722 498-40-8 72886 65718 C00506 acetylphosphate 4013.9 138.98018 94249-01-1 186 181 C00227 allantoin 1672 157.03671 97-59-6 204 199 C02350 alpha-hydroxyisovalerate 1052 117.05571 600-37-3 99823 90190 alpha-ketoglutaramate* 1916 144.03023 18465-19-5 48 alpha-ketoglutarate 2700 145.01425 305-72-6;328-50-7;22202-68-2 51 50 C00026 arabinose 1804.5 195.05103 28697-53-2 66308 59687 C00216 arabitol/xylitol 1932.4 151.0612 arabonate/xylonate 2700 165.04046 ascorbic acid 3-sulfate* 2025 254.98146 11425365 9600241 beta-hydroxyisovalerate 1149.8 117.05572 625-08-1 69362 62571 caffeic acid sulfate 1307 258.99179 30777608 chiro-inositol 3191.2 225.06159 643-12-9 10254647 C19891 citraconate/glutaconate 2600 129.0194 cysteine s-sulfate 2273 199.96928 1637-71-4 115015 102939 C05824 cytidine 5'-diphosphocholine 4200 533.10553 33818-15-4 13804 21531769 C00307 cytidine 5'-monophospho-N-acetylneuraminic acid 3900 613.13999 3063-71-6 448209 C00128 cytidine-5'-diphosphoethanolamine 4210 445.0531 72842-05-8 123727 287 C00570 dihydroorotate 1910 157.02548 155-54-4 648 628 C00337 erythritol 1491 167.05611 149-32-6 222285 13835932 C00503 erythronate* 2186 135.02989 88759-55-1 2781043 2061231 ethylmalonate 2785 131.03498 601-75-2 11756 11263 fructose 2065 225.06159 57-48-7 5984 5764 C00095 fumarate 3084 115.00368 100-17-8 444972 10197150 C00122 galactitol (dulcitol) 2360 181.07176 608-66-2 11850 11357 C01697 galactonate 3085 195.05102 299-28-5 128869 114198 C00880 galactose 1-phosphate 4552 259.02244 19046-60-7 123912 C00446 galactose 6-phosphate 4725 259.02244 6665-00-5 3034794 2299195 galactosylglycerol 2518 299.09837 16232-91-0 16048618 10263569 C05401 gluconate 2922 195.05102 527-07-1 10690 10240 C00257 glucosamine-6-phosphate 4521.5 258.03843 3616-42-0 439217 8013767 C00352 glucose 2342 225.06159 50-99-7 5793 71358 C00031 glucose 6-phosphate 4537 259.02244 103192-55-8 5958 19952394 C00668 glucuronate 3233.3 193.03537 207300-70-7 444791 58552 C00191 glutarate (C5-DC) 2900 131.03498 110-94-1 743 3618533 C00489 glycerate 2070.4 105.01933 600-19-1 752 732 C00258 gulonate* 2750 195.05102 20246-53-1 152304 7969943 C00257 homoserine 2875.8 118.05096 672-15-1 12647 12126 C00263 inositol 1-phosphate (I1P) 4785 259.02244 573-35-3;106032-59-1 440194 17215924 C01177 lactate 1469 89.02442 79-33-4 612 592 C00186 maleate 2640 115.00368 110-16-7 444266 392248 C01384 maltose 3329.4 387.11442 6363-53-7 10991489 388469 C00208 mannitol/sorbitol 2320 181.07176 5780 440 C00794 mannonate* 2736 195.05102 642-99-9 3246006 2496757 mannose 2200 225.06159 3458-28-4 18950 141983 C00159 mannose-6-phosphate 4510 259.02244 70442-25-0;104872-94-8 439198 19969422 C00275 methylmalonate (MMA) 3078.4 117.01933 516-05-2 487 473 C02170 methylsuccinate 2800 131.03498 498-21-5 10349 9922 mevalonate 1462 147.06628 96949-03-0 439230 388367 C02104 myo-inositol 3506.3 225.06159 87-89-8 892 10239179 C00137 N-acetyl-glucosamine 1-phosphate 4052 300.04899 31281-59-1 440364 389323 C04256 N-acetylalanine 1564.8 130.05096 97-69-8 88064 79449 C02847 N-acetylglucosamine 6-phosphate 4114 300.04899 102029-88-9 439219 8216065 C00357 N-acetylneuraminate 3072.6 308.0987 131-48-6 439197 10292217 C00270 N-formylanthranilic acid 900 164.03531 3342-77-6 101399 91624 C05653 N-glycolylneuraminate 3327.5 324.09362 1113-83-3 123802 3794850 C03410 N2-acetyllysine 3372.6 187.10881 1946-82-3 92907 83869 C12989 N6-acetyllysine 2612.6 187.10881 692-04-6 92832 83801 C02727 orotate 1638.1 155.00983 50887-69-9 967 942 C00295 orotidine 2250 287.05209 314-50-1 92751 83729 pentose acid* 2180 165.04046 pyruvate 2650 175.02481 127-17-3 1060 96901 C00022 quinate 2432.9 191.05611 77-95-2 6508 10246715 C00296 ribitol 1789.6 151.06119 488-81-3 6912 10254628 C00474 ribonate 2425 165.04046 3/08/5336 5460677 4574162 C01685 ribose 1508.2 195.05103 50-69-1 5779 4470639 C00121 ribulonate/xylulonate/lyxonate* 2350 165.04046 ribulose/xylulose 1400 195.05102 salicylate 802 137.02422 69-72-7 338 331 C00805 sedoheptulose 2255 209.06667 3019-74-7 5459879 4573620 succinate 3149 117.01933 110-15-6 1110 1078 C00042 sucrose 3092 387.11442 57-50-1 5988 5768 C00089 threonate 2384 135.02989 70753-61-6 151152 133224 C01620 trans-4-hydroxycrotonic acid 1795 101.02441 24587-49-3 6155526 4825947 tricarballylate 4200 175.02481 99-14-9 14925 14220 C19806 UDP-galactose 4000 565.04774 2956-16-3;91183-98-1;137868-52-1 18068 17069 C00052 UDP-glucose 3950 565.04775 117756-22-6 8629 8308 C00029 UDP-N-acetylglucosamine/galactosamine 3665 606.07429 uracil 1089.7 111.02 66-22-8 1174 1141 C00106 xylose 1727 195.05103 609-06-3 135191 85957 C00181 METABOLITES_END #END