#METABOLOMICS WORKBENCH sjleigh_20240319_030509 DATATRACK_ID:4726 STUDY_ID:ST003131 ANALYSIS_ID:AN005138 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 caecal contents 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 Caecal contents 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:HEIGHT_OR_HEIGHT_RANGE - 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 Sample source:Caecal Contents | Factor:GF_Pre SUBJECT_SAMPLE_FACTORS - GF2 Sample source:Caecal Contents | Factor:GF_Pre SUBJECT_SAMPLE_FACTORS - GF3 Sample source:Caecal Contents | Factor:GF_Pre SUBJECT_SAMPLE_FACTORS - GF12 Sample source:Caecal Contents | Factor:GF_Pre SUBJECT_SAMPLE_FACTORS - GF13 Sample source:Caecal Contents | Factor:GF_Pre SUBJECT_SAMPLE_FACTORS - GF14 Sample source:Caecal Contents | Factor:GF_Pre SUBJECT_SAMPLE_FACTORS - GF21 Sample source:Caecal Contents | Factor:GF_Pre SUBJECT_SAMPLE_FACTORS - GF4 Sample source:Caecal Contents | Factor:GF_0min SUBJECT_SAMPLE_FACTORS - GF5 Sample source:Caecal Contents | Factor:GF_0min SUBJECT_SAMPLE_FACTORS - GF6 Sample source:Caecal Contents | Factor:GF_0min SUBJECT_SAMPLE_FACTORS - GF7 Sample source:Caecal Contents | Factor:GF_0min SUBJECT_SAMPLE_FACTORS - GF15 Sample source:Caecal Contents | Factor:GF_0min SUBJECT_SAMPLE_FACTORS - GF16 Sample source:Caecal Contents | Factor:GF_0min SUBJECT_SAMPLE_FACTORS - GF17 Sample source:Caecal Contents | Factor:GF_0min SUBJECT_SAMPLE_FACTORS - GF8 Sample source:Caecal Contents | Factor:GF_45min SUBJECT_SAMPLE_FACTORS - GF9 Sample source:Caecal Contents | Factor:GF_45min SUBJECT_SAMPLE_FACTORS - GF10 Sample source:Caecal Contents | Factor:GF_45min SUBJECT_SAMPLE_FACTORS - GF11 Sample source:Caecal Contents | Factor:GF_45min SUBJECT_SAMPLE_FACTORS - GF18 Sample source:Caecal Contents | Factor:GF_45min SUBJECT_SAMPLE_FACTORS - GF19 Sample source:Caecal Contents | Factor:GF_45min SUBJECT_SAMPLE_FACTORS - GF20 Sample source:Caecal Contents | Factor:GF_45min SUBJECT_SAMPLE_FACTORS - Conv1 Sample source:Caecal Contents | Factor:Conv_Pre SUBJECT_SAMPLE_FACTORS - Conv2 Sample source:Caecal Contents | Factor:Conv_Pre SUBJECT_SAMPLE_FACTORS - Conv3 Sample source:Caecal Contents | Factor:Conv_Pre SUBJECT_SAMPLE_FACTORS - Conv4 Sample source:Caecal Contents | Factor:Conv_Pre SUBJECT_SAMPLE_FACTORS - Conv5 Sample source:Caecal Contents | Factor:Conv_Pre SUBJECT_SAMPLE_FACTORS - Conv12 Sample source:Caecal Contents | Factor:Conv_Pre SUBJECT_SAMPLE_FACTORS - Conv20 Sample source:Caecal Contents | Factor:Conv_Pre SUBJECT_SAMPLE_FACTORS - Conv13 Sample source:Caecal Contents | Factor:Conv_0min SUBJECT_SAMPLE_FACTORS - Conv16 Sample source:Caecal Contents | Factor:Conv_0min SUBJECT_SAMPLE_FACTORS - Conv17 Sample source:Caecal Contents | Factor:Conv_0min SUBJECT_SAMPLE_FACTORS - Conv18 Sample source:Caecal Contents | Factor:Conv_0min SUBJECT_SAMPLE_FACTORS - Conv19 Sample source:Caecal Contents | Factor:Conv_0min SUBJECT_SAMPLE_FACTORS - Conv21 Sample source:Caecal Contents | Factor:Conv_0min SUBJECT_SAMPLE_FACTORS - Conv22 Sample source:Caecal Contents | Factor:Conv_0min SUBJECT_SAMPLE_FACTORS - Conv6 Sample source:Caecal Contents | Factor:Conv_45min SUBJECT_SAMPLE_FACTORS - Conv7 Sample source:Caecal Contents | Factor:Conv_45min SUBJECT_SAMPLE_FACTORS - Conv8 Sample source:Caecal Contents | Factor:Conv_45min SUBJECT_SAMPLE_FACTORS - Conv9 Sample source:Caecal Contents | Factor:Conv_45min SUBJECT_SAMPLE_FACTORS - Conv10 Sample source:Caecal Contents | Factor:Conv_45min SUBJECT_SAMPLE_FACTORS - Conv14 Sample source:Caecal Contents | Factor:Conv_45min SUBJECT_SAMPLE_FACTORS - Conv15 Sample source:Caecal Contents | Factor:Conv_45min SUBJECT_SAMPLE_FACTORS - ColGF1 Sample source:Caecal Contents | Factor:ColGF_Pre SUBJECT_SAMPLE_FACTORS - ColGF2 Sample source:Caecal Contents | Factor:ColGF_Pre SUBJECT_SAMPLE_FACTORS - ColGF3 Sample source:Caecal Contents | Factor:ColGF_Pre SUBJECT_SAMPLE_FACTORS - ColGF4 Sample source:Caecal Contents | Factor:ColGF_Pre SUBJECT_SAMPLE_FACTORS - ColGF13 Sample source:Caecal Contents | Factor:ColGF_Pre SUBJECT_SAMPLE_FACTORS - ColGF14 Sample source:Caecal Contents | Factor:ColGF_Pre SUBJECT_SAMPLE_FACTORS - ColGF15 Sample source:Caecal Contents | Factor:ColGF_Pre SUBJECT_SAMPLE_FACTORS - ColGF5 Sample source:Caecal Contents | Factor:ColGF_0min SUBJECT_SAMPLE_FACTORS - ColGF6 Sample source:Caecal Contents | Factor:ColGF_0min SUBJECT_SAMPLE_FACTORS - ColGF7 Sample source:Caecal Contents | Factor:ColGF_0min SUBJECT_SAMPLE_FACTORS - ColGF8 Sample source:Caecal Contents | Factor:ColGF_0min SUBJECT_SAMPLE_FACTORS - ColGF10 Sample source:Caecal Contents | Factor:ColGF_0min SUBJECT_SAMPLE_FACTORS - ColGF11 Sample source:Caecal Contents | Factor:ColGF_0min SUBJECT_SAMPLE_FACTORS - ColGF12 Sample source:Caecal Contents | Factor:ColGF_0min SUBJECT_SAMPLE_FACTORS - ColGF9 Sample source:Caecal Contents | Factor:ColGF_45min SUBJECT_SAMPLE_FACTORS - ColGF16 Sample source:Caecal Contents | Factor:ColGF_45min SUBJECT_SAMPLE_FACTORS - ColGF17 Sample source:Caecal Contents | Factor:ColGF_45min SUBJECT_SAMPLE_FACTORS - ColGF18 Sample source:Caecal Contents | Factor:ColGF_45min SUBJECT_SAMPLE_FACTORS - ColGF19 Sample source:Caecal Contents | Factor:ColGF_45min SUBJECT_SAMPLE_FACTORS - ColGF20 Sample source:Caecal Contents | Factor:ColGF_45min SUBJECT_SAMPLE_FACTORS - ColGF21 Sample source:Caecal Contents | Factor:ColGF_45min #COLLECTION CO:COLLECTION_SUMMARY The acute restraint stress procedure was performed using a clean perforated CO:COLLECTION_SUMMARY polypropylene screw-cap 50 mL conical tubes. Cages were randomly assigned to CO:COLLECTION_SUMMARY either non-stress or stress groups. Each mouse that underwent stress was placed CO:COLLECTION_SUMMARY into the 50 mL tube and restrained for 15 minutes. After 15 minutes of restraint CO:COLLECTION_SUMMARY stress, mice were removed from the restrainer and either transported immediately CO:COLLECTION_SUMMARY to the cull room or returned to their home cage and left undisturbed for 45 CO:COLLECTION_SUMMARY minutes. To control for the variable of transport stress, mice from the CO:COLLECTION_SUMMARY non-stress control group were placed into new cages containing fresh bedding and CO:COLLECTION_SUMMARY transported the same distance before entering the cull room. Upon entering the CO:COLLECTION_SUMMARY cull room, mice were immediately decapitated, trunk blood collected, and tissues CO:COLLECTION_SUMMARY harvested. Caecal contents and intestinal samples were manually dissected and CO:COLLECTION_SUMMARY stored in PCR-grade microfuge tubes at -80°C until analyses. CO:SAMPLE_TYPE Cecum 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)#_1 MS_METABOLITE_DATA #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Raw Peak Area MS_METABOLITE_DATA_START Samples GF1 GF2 GF3 GF12 GF13 GF14 GF21 GF4 GF5 GF6 GF7 GF15 GF16 GF17 GF8 GF9 GF10 GF11 GF18 GF19 GF20 Conv1 Conv2 Conv3 Conv4 Conv5 Conv12 Conv20 Conv13 Conv16 Conv17 Conv18 Conv19 Conv21 Conv22 Conv6 Conv7 Conv8 Conv9 Conv10 Conv14 Conv15 ColGF1 ColGF2 ColGF3 ColGF4 ColGF13 ColGF14 ColGF15 ColGF5 ColGF6 ColGF7 ColGF8 ColGF10 ColGF11 ColGF12 ColGF9 ColGF16 ColGF17 ColGF18 ColGF19 ColGF20 ColGF21 Factors Sample source:Caecal Contents | Factor:GF_Pre Sample source:Caecal Contents | Factor:GF_Pre Sample source:Caecal Contents | Factor:GF_Pre Sample source:Caecal Contents | Factor:GF_Pre Sample source:Caecal Contents | Factor:GF_Pre Sample source:Caecal Contents | Factor:GF_Pre Sample source:Caecal Contents | Factor:GF_Pre Sample source:Caecal Contents | Factor:GF_0min Sample source:Caecal Contents | Factor:GF_0min Sample source:Caecal Contents | Factor:GF_0min Sample source:Caecal Contents | Factor:GF_0min Sample source:Caecal Contents | Factor:GF_0min Sample source:Caecal Contents | Factor:GF_0min Sample source:Caecal Contents | Factor:GF_0min Sample source:Caecal Contents | Factor:GF_45min Sample source:Caecal Contents | Factor:GF_45min Sample source:Caecal Contents | Factor:GF_45min Sample source:Caecal Contents | Factor:GF_45min Sample source:Caecal Contents | Factor:GF_45min Sample source:Caecal Contents | Factor:GF_45min Sample source:Caecal Contents | Factor:GF_45min Sample source:Caecal Contents | Factor:Conv_Pre Sample source:Caecal Contents | Factor:Conv_Pre Sample source:Caecal Contents | Factor:Conv_Pre Sample source:Caecal Contents | Factor:Conv_Pre Sample source:Caecal Contents | Factor:Conv_Pre Sample source:Caecal Contents | Factor:Conv_Pre Sample source:Caecal Contents | Factor:Conv_Pre Sample source:Caecal Contents | Factor:Conv_0min Sample source:Caecal Contents | Factor:Conv_0min Sample source:Caecal Contents | Factor:Conv_0min Sample source:Caecal Contents | Factor:Conv_0min Sample source:Caecal Contents | Factor:Conv_0min Sample source:Caecal Contents | Factor:Conv_0min Sample source:Caecal Contents | Factor:Conv_0min Sample source:Caecal Contents | Factor:Conv_45min Sample source:Caecal Contents | Factor:Conv_45min Sample source:Caecal Contents | Factor:Conv_45min Sample source:Caecal Contents | Factor:Conv_45min Sample source:Caecal Contents | Factor:Conv_45min Sample source:Caecal Contents | Factor:Conv_45min Sample source:Caecal Contents | Factor:Conv_45min Sample source:Caecal Contents | Factor:ColGF_Pre Sample source:Caecal Contents | Factor:ColGF_Pre Sample source:Caecal Contents | Factor:ColGF_Pre Sample source:Caecal Contents | Factor:ColGF_Pre Sample source:Caecal Contents | Factor:ColGF_Pre Sample source:Caecal Contents | Factor:ColGF_Pre Sample source:Caecal Contents | Factor:ColGF_Pre Sample source:Caecal Contents | Factor:ColGF_0min Sample source:Caecal Contents | Factor:ColGF_0min Sample source:Caecal Contents | Factor:ColGF_0min Sample source:Caecal Contents | Factor:ColGF_0min Sample source:Caecal Contents | Factor:ColGF_0min Sample source:Caecal Contents | Factor:ColGF_0min Sample source:Caecal Contents | Factor:ColGF_0min Sample source:Caecal Contents | Factor:ColGF_45min Sample source:Caecal Contents | Factor:ColGF_45min Sample source:Caecal Contents | Factor:ColGF_45min Sample source:Caecal Contents | Factor:ColGF_45min Sample source:Caecal Contents | Factor:ColGF_45min Sample source:Caecal Contents | Factor:ColGF_45min Sample source:Caecal Contents | Factor:ColGF_45min 2,3-dihydroxy-2-methylbutyrate 125145 171697 123456 165727 194635 160332 200623 130446 190924 187118 123307 159469 88224 201170 130326 115372 704617 785380 196616 206939 417002 467074 228084 184515 789150 79662 206023 100963 100151 716100 437521 389824 1182222 460618 260534 402599 171849 837232 8108413 202346 11044026 11915760 188690 167415 462138 785188 10637528 5977562 208842 773346 324971 2,3-dihydroxyisovalerate 28329 36274 43295 1689806 907900 2215720 1204109 766896 810017 1420935 1597340 615560 823747 1033219 851477 759947 727225 1209217 1837586 1231242 818844 707746 1063118 661316 1481834 1500989 811759 787921 909075 1211999 708961 584368 280629 1570260 1641111 623172 521142 795444 1861884 1036366 579583 1137724 856906 337816 732078 2,4,6-trihydroxybenzoate 96347 81987 119510 109432 66789 110161 67529 146906 100542 69590 79578 105483 104669 74565 86418 60922 79308 91014 79115 80420 71804 190503 135059 134524 159251 243286 290503 269226 150507 214695 249495 325301 169374 172384 122736 103229 73355 79762 82931 139251 151998 118127 245652 133725 346620 227124 326697 154558 298280 243205 380901 278088 130910 84846 114103 237353 274979 136329 105691 99343 123619 2,4-dihydroxybutyrate 680994 560861 994782 978735 941435 986918 881290 931139 821161 1128891 1027458 991327 961394 991377 1172673 928582 890697 914859 829814 895183 815928 681261 844357 196666 262568 747626 301452 309567 470054 1049264 664748 369118 1005627 290337 338718 313291 164172 322012 543207 395889 1761300 1024963 689198 405751 163775 320582 1189880 561980 515602 9377995 8272021 209144 509300 7996984 836258 3480485 588865 1008394 2,6-dihydroxybenzoic acid 44229 45258 48526 83188 71851 35563 34036 30037 28397 40734 81470 887668 725616 782032 474294 759513 682452 409557 360549 228857 388196 456722 489660 274569 251609 585882 295490 205787 191955 236553 133957 80851 540378 786862 629921 815625 735583 782037 779560 357691 192654 358275 206793 197560 223385 188013 572254 250952 271019 128055 264388 155534 100245 2-hydroxy-4-(methylthio)butanoic acid 667725 698164 653767 697587 788477 338382 677294 415281 590130 718484 671203 2042608 785972 673751 950370 592188 404460 528080 629935 324166 364680 579260 328691 339471 733528 623421 323266 459260 343956 457724 14783144 16918404 510464 613326 756577 1002176 14424471 557817 1120827 394781 436800 575940 2-hydroxyadipate 303571 282350 318498 335477 332519 216020 387122 357081 362985 377063 342204 259086 406622 581850 387673 312674 331287 428959 368764 371263 617741 591956 776805 531665 688598 720337 652146 824798 548032 1107668 461416 1157132 606195 772671 574138 173734 492522 327068 511266 230796 391621 1194597 1186271 484714 545905 1757103 442824 882890 941325 661679 4411652 3264831 733351 495953 1497512 1248258 3450536 721464 798348 984828 800397 599199 2-hydroxybutyrate/2-hydroxyisobutyrate 259692 159347 214296 218542 326747 310141 223926 292267 292372 222500 274680 307791 231783 257908 329809 220089 283269 241199 250148 332872 304671 963313 979437 1007728 1341348 1171671 1327687 1934792 1178171 981487 1134604 869777 2320950 1121766 973986 1032527 876450 696512 817622 1108328 669538 1079879 1526566 724893 1027143 1149425 983599 815778 1007102 798641 675283 486471 453358 587076 870727 660076 1294982 502302 824692 1021213 1015029 1156810 1274484 2-hydroxyheptanoate* 186723 214946 182109 215173 170080 229942 230910 222650 204141 248042 184320 197301 159157 136465 178302 137472 177359 158984 157718 210331 571000 452139 693108 306102 266992 426720 402312 470284 183458 193725 220657 749650 181319 258634 226490 148166 137676 452214 292469 171329 300943 568650 293226 466400 221174 121669 3731934 3896494 90558 145978 108555 544478 2883631 276754 269983 155117 145279 2-hydroxylignocerate* 2073908 2182235 1829529 1321074 1349419 1271536 1804674 2014246 1323544 2212226 1796010 1325139 1206026 1751291 1572177 2250810 2129547 1883329 1183037 1463820 1276262 1216901 1057626 464692 1969411 1845892 1455157 1991455 1884663 1299477 2148459 2344562 1239839 2458802 2353803 1369436 811811 1487802 3778858 2416198 1880276 2509277 1013467 1997886 1447305 1675730 1841602 1414705 2015809 2853449 3181124 5762661 8952768 4668397 2504861 4184137 770113 7559590 1517256 1706820 741835 1739334 2895335 2-hydroxyphenylacetate 422390 467780 476674 479419 426043 639067 364515 520524 410460 445266 476581 627135 423027 548345 386096 498441 218851 658511 416759 590149 501060 345957 317807 352124 328521 541400 274112 221123 162955 192960 324915 295640 242109 290467 278079 215522 225239 232032 323456 272970 301712 329859 290463 458019 431605 339653 238616 422503 313426 223244 193658 241766 363047 394349 150383 346568 281085 258044 348508 288116 297678 2-isopropylmalate 62864 36726 25664 4083048 1983464 2328382 3686433 2782001 2277892 3536969 1587885 924924 1334935 2716176 2156414 1630175 1728709 2120093 4622210 1556290 1322547 1417034 1833298 1147674 3338868 3570126 768060 1855231 1380222 2214346 3133137 998433 491266 4587348 4163494 1009272 1198455 1097936 3511266 3198796 1114739 792131 1623683 726677 1806099 2-keto-3-deoxy-gluconate 4151792 4303465 5899078 4267496 4851665 3920573 3258372 4523314 4347308 5042425 5096766 5700646 4009413 5797314 4356554 5372657 4822443 5247129 4328509 4562443 4450162 6265596 6082085 5143060 7256883 13592440 11258659 9385293 10061441 8386274 16618355 10497000 14337020 6999730 4210378 10393061 10350986 4281558 5904721 6887239 6032334 5488521 10112813 4361370 7996141 7548659 5304635 6281258 5176909 6895453 8494832 11712729 13922292 23025802 10932209 12481794 7154179 7143513 9490816 4192370 5379051 8944784 2-O-methylascorbic acid 1859854 1920079 2300941 4963494 4294216 2815297 2859024 2615020 3218116 3289172 2944195 3703879 2748660 2734829 3445670 2474675 2140932 2863815 2498944 1692544 2331569 231634 309838 39562 412799 209951 72967 115860 765865 59756 69282 116879 57673 82809 114641 149059 49232 21573 29810 55682 59759 93468 88058 72353 1725716 2R,3R-dihydroxybutyrate 270802 185006 252014 494398 236690 303699 189363 300735 267749 320140 309867 330888 239231 305730 243997 301176 272727 250145 261136 242946 271482 340747 470807 388388 325787 459610 409034 481215 458097 450195 417304 472836 532670 457307 457456 412397 457244 391284 400338 529127 518378 477353 616854 555058 560758 391068 387487 445261 602731 471927 461423 697337 509705 363293 622623 397899 472349 528631 531836 731541 447706 885621 517997 2S,3R-dihydroxybutyrate 1121782 1412708 1341550 1101259 1309652 1287374 1148445 1322268 1122544 1347269 1310498 1478354 947746 1308177 1391583 1092240 1337086 1275649 1102266 1299139 1075849 1110603 560314 451442 495811 619529 589052 468421 688926 717340 932514 236637 906206 644689 1736385 685147 674324 723906 671253 940365 666627 731275 543839 973671 1236778 552826 1156906 577283 628337 1133506 701432 1392303 890631 1148616 1027157 1244501 652517 543989 1002547 564243 1837275 809955 948174 3,4-dihydroxybutyrate 1511571 1734472 1720564 1530330 1434217 1630895 1269078 1660539 1810488 1572078 1429660 1756494 1475517 1772863 1510310 1721193 1280116 1733892 1643646 1703482 1539811 3212195 3027443 2473660 4274166 3094807 3974267 4531575 4670333 3183404 4091181 4537191 5047580 2646256 2348026 2845837 3306209 1738954 2449133 1712622 1695099 1232762 3260947 3141268 2154004 2784103 3687046 2566419 3507183 2618518 1859035 2176131 1867748 2212688 2842913 2368419 3443581 2453061 3173164 2185531 1893779 1730138 1679327 3,5-dihydroxybenzoic acid 132518 128387 141051 127837 124165 153857 32257 109015 133610 158067 124764 174097 120813 126163 139076 152960 102163 172946 119763 120653 105369 308269 542415 338573 308498 340304 420026 453206 572933 548382 760983 433209 427719 545831 517918 422892 434267 295824 364231 370871 484934 674760 439780 362529 400115 332762 493465 512874 470792 359009 286862 551408 404490 359206 366320 475372 560786 332393 416498 468167 585282 624462 461315 3,5-dihydroxyphenylpropionate 394038 1393219 3566307 1865176 181909 1339889 1123784 2109396 237605 139206 126957 1445468 240739 188638 1713778 166481 264683 280748 463065 89955 1299806 1729294 731187 5385641 933564 675639 8441249 15894241 11467880 21220134 20187180 483671 156012 385807 2228954 17542040 183286 68445 107706 2439562 3-(4-hydroxyphenyl)lactate 579278 779938 811911 1083842 1066006 757106 1030798 935821 998790 1137636 888994 1167918 723699 877264 1202535 674589 628807 854820 759288 707924 784303 533925 1017445 452517 370067 957927 436927 900768 951677 1268443 604627 493514 2172684 871249 886001 810714 451024 669563 658282 512488 601304 707921 553507 601223 602788 658053 383848 291854 508103 1335578 858678 28541126 29580254 755695 768436 1223961 1038365 28891778 775609 1268147 299333 718279 683727 3-dehydroshikimate 295321 292645 119808 436359 570990 391274 340931 521981 356272 468065 193721 252088 293674 310920 277192 185557 48503 34427 200587 151764 117437 226143 98312 277616 443614 256714 201178 172096 145358 1024320 716623 94779 177032 415185 296844 1110801 539324 323438 286962 63934 100636 3-hydroxy-3-methylglutarate 4227481 4813865 5103479 5561076 3646775 5699252 4251397 4943855 5616673 4873152 4592679 4363045 5613620 5238340 5014769 5782930 4076765 5365686 5140889 5698113 4273329 19577766 25353258 49655372 19714568 24298160 29844256 30858492 24393160 17773034 15980526 20865580 38907492 16016208 20925204 20847852 18348620 13380607 13111126 12833580 15973654 10308416 28440232 33456156 18605384 31322522 36609884 20198632 50836072 26913696 19597460 253844560 87729568 18841972 20468906 17887876 31928876 74082056 20494904 21695800 17673704 16000942 12850399 3-hydroxyadipate* 95447 346070 259693 195707 987823 303063 486058 939300 160023 371097 226896 344164 436664 204849 349056 423982 126701 205932 134261 118713 168124 266793 180873 211799 194662 110413 180060 185347 118571 159791 89996 135531 583180 157253 124743 182977 142288 247378 178612 118116 148562 832113 654087 89530 167467 180845 975096 95247 156167 131352 3-hydroxybutyrate (BHBA) 131467 266903 195595 243871 226368 320797 247992 260731 258980 284995 224278 248815 316094 198326 746180 173934 255297 222432 372611 941743 511963 572160 515846 305747 1500975 885321 1045440 676008 681705 663817 738236 876725 577258 706557 461336 1218784 746727 345290 374765 250624 283731 314803 820388 679795 366977 1339238 889879 1069214 781912 224346 154111 583469 263127 691893 475348 697926 697698 290022 704508 539265 1161148 254575 328091 3-hydroxyphenylacetate 993996 1295087 1087153 1247096 1519468 1579501 1372107 1783901 1785166 2225883 1346918 1161750 1417495 1671328 1454646 1295216 1267563 1250342 1205835 1027254 1107806 1306805 760300 1042782 1426414 1615168 1860095 1585709 1338605 1135796 1216143 1355447 1267932 1367413 1606198 1165278 1089143 1441004 970813 1673481 1217515 878495 3-hydroxysuberate 329903 326294 299751 421472 410564 375673 258016 306570 390825 424255 376887 426995 369931 365275 417972 330262 267867 404276 300649 308629 360587 151462 173845 185988 71735 95723 174510 111184 106204 185422 313291 248277 153611 215377 72685 308632 202251 263370 288103 300285 328424 334481 539828 448704 648362 658669 108796 118230 130929 295900 709235 273457 464130 313780 510711 245604 3-methyl-2-oxobutyrate 195560 246370 264693 322929 253081 329559 163339 418872 221034 289540 191340 266326 315462 299175 247858 262296 209569 213887 263036 278862 259455 7067884 6240310 4004031 8815778 10159135 8193700 5961035 7133982 7658856 11040947 8609530 4857541 8637951 8708375 10821875 13138667 8767142 13254742 24869950 8732756 9082178 3960120 5445129 5029636 5994136 8650097 5919117 3342687 6151802 8249976 5679146 4879672 10845863 13914701 16342954 7700261 5363162 8275703 8783265 7488024 11197737 13661442 3-methyladipate 248577 221624 200342 412159 137936 385987 359091 382448 356756 423577 263203 457311 260268 214501 205925 391837 292490 297725 291982 367952 395954 377284 316515 230142 887509 848709 280354 210552 226693 477507 882883 269332 220377 377139 269611 235290 3-methylglutaconate 53226 78542 60734 63538 51563 118422 75902 65009 92763 75456 69424 87102 65783 88099 66009 49721 21067 33604 94976 72365 39725 79153 78251 108244 86467 83137 46665 141499 174888 35853 45761 54275 70167 131823 65309 52240 71745 64336 3-methylglutarate/2-methylglutarate 242635 406780 99347 167174 411261 262078 270078 153087 200958 151769 404061 253599 347656 307691 131372 82985 156148 281622 192078 232654 501964 368294 486551 101962 549788 435730 120893 184363 180695 601588 517308 165865 198101 262797 adipate (C6-DC) 253107 125576 173555 129624 288547 163913 131007 150292 127955 131732 85702 91136 131964 159721 229501 136234 138818 198580 154041 194662 200920 167474 187642 236860 160143 210363 274488 182151 142433 111622 166830 149089 170964 162148 203990 240424 159552 317671 182216 341505 259206 132972 153041 197611 301821 285380 146320 211248 199884 141568 allantoic acid 255245 229858 292061 360094 376304 260906 370981 291627 309338 406505 302763 337428 225803 330342 286820 451488 225384 423273 340748 243735 194413 275953 181647 182426 104104 allantoin 32916342 35336236 36369360 38861196 37478860 34201496 34016332 36297416 38051800 38091388 34703588 43805472 34064616 33459636 42604228 32822082 29727188 36227296 34027296 29090156 36220456 132161 254079 321256 193287 177539 319298 994928 464790 361776 273633 252879 700622 205496 154526 246920 186976 137527 136651 147683 207226 193663 261304 314542 172038 1023269 743225 215801 211156 275061 150387 1272330 462561 151629 177574 242532 206354 825374 168222 318257 199687 2268044 188033 alpha-hydroxyisovalerate 386955 411607 446662 390538 366682 440195 397035 532265 496384 606594 547294 515830 461734 462933 495900 498937 464274 433090 429437 402827 596769 2619016 3837289 2881808 2740340 2417054 2036121 5946830 5706786 2399123 1839793 1859570 14898181 2314334 2659110 2664746 1457726 2243859 1812108 1448545 1342641 1623046 3781344 2030894 1401780 3752226 1490904 1121655 1555480 3701191 2852662 14731544 13716477 1504642 2090418 2013220 3598606 10348065 1655213 4356008 1231881 1592044 1625974 alpha-ketoglutaramate* 1270263 1272747 1400272 1391967 842801 1260953 947126 1102874 1225090 1149511 998375 1239353 1078121 906506 888538 1049927 691908 1294039 1348097 1198943 1372446 7946047 17514344 9199590 9297578 12700952 13744593 5756680 5229690 7730741 6358884 13580724 3525390 8299432 8788624 9408543 16894516 11835600 23861320 14476196 9475926 6740532 5955648 9717689 5559356 9065916 5369307 5750331 4593379 4828002 8145425 6585424 6546160 9817758 12052254 10932127 13023745 8894562 8726702 15629930 9777171 7722554 9873353 alpha-ketoglutarate 1069254 1032541 987320 1558882 1415888 976528 1394640 1237459 896454 1066156 915048 1212049 934357 831983 832896 874845 1097181 828749 946772 931916 1305450 17736478 11520438 7307200 20347748 19758808 15381456 5569026 14577089 11929701 15902130 6756370 6383842 9178960 18582236 25134542 17018508 22451610 40242936 125029576 18924272 24681176 6401867 6514955 9714387 5461332 15181455 6365602 5242191 7360275 9083557 21001396 9242032 23967408 21277308 28386624 13935726 13870778 14621281 9956328 16706170 26313776 48995856 arabinose 1956184 1945141 2195013 1840100 2167203 1951041 1877225 1800742 2261765 2171825 1908274 2780056 2199401 2301963 2414405 1878631 1896631 2681993 2145787 1920548 2281067 32663548 16074919 59319028 17140892 27725460 18632536 19108484 13713718 6992184 8572864 14664545 25009954 7482044 5344073 13261750 5460448 3961039 4803835 6208221 10454661 5540311 27993712 23495614 9472887 12680218 30154130 19794420 28620128 11907792 3857242 15971070 9005181 14136363 14196699 9510436 23273588 13862265 5896041 4011520 7435910 3750272 3507763 arabitol/xylitol 16055776 15824465 18194708 17432626 15877427 17405440 21314864 16952576 17834236 18024836 17327200 19472020 16616586 16567312 17412506 17284624 15412350 18756158 16491155 16302594 16586781 639229 823923 2128763 792954 995093 773108 649259 529320 538007 496192 563425 1096567 452580 425545 472811 725556 509948 638438 707340 313484 213256 537573 494247 522120 689573 631148 475831 438762 464137 399043 2696266 2739736 421227 533481 386013 483821 2011673 605934 799770 636719 348394 559597 arabonate/xylonate 124352960 118142136 146975808 110343800 111293152 137710064 118483872 132431264 126868600 108752248 111814168 133820872 123743744 128705576 124666712 107004256 108445880 132177504 104799592 122353888 105935024 4124071 5446704 4816431 5289321 4311414 7195914 5701944 4192567 4495476 3848904 4239487 5718555 4736807 3288396 3282682 3583309 2042531 3061625 2344004 3574307 2382683 4662829 6150850 4020182 7090623 4513119 5275424 5706269 5160305 4835273 4235314 4506437 3003744 3654388 3237838 4786080 3730924 3818087 5357476 2609246 3346928 2454147 ascorbic acid 2-sulfate 121090 286061 267676 728643 817923 236996 392522 380857 465166 631695 480192 532511 244406 353663 690691 253606 357509 347545 302690 229010 263131 24947 96710 36481 54267 1331823 724642 646589 197706 ascorbic acid 3-sulfate* 1601565 3037057 3031642 7264089 8197300 2574928 3871567 5113621 5416416 8344228 5268945 6478798 2709432 3905612 9340915 2277888 3846201 3306948 4085585 2293214 4342223 68631 179180 126254 43107 690432 30426 48138 49457 8628013 2295271 35299 1859544 2838241 beta-hydroxyisovalerate 112833 112495 109025 94703 92385 124909 157924 203844 161902 91904 143257 150876 104356 149641 226345 219706 93071 154702 165810 149628 108934 865333 981581 988191 981255 774714 815388 970941 1408852 947724 1036642 860585 1313769 731609 833956 845988 743571 863530 723303 857624 668606 962463 1035444 898194 701825 909912 953795 807875 932237 1031281 772169 1544504 1572188 686138 537344 847983 1176445 1337774 787655 647852 937528 885145 841909 caffeic acid sulfate 1751761 2074913 2420501 2929519 3334192 1834931 6631073 2215876 2575031 3072320 2504632 3167020 2076719 2625663 3481527 1964972 2547741 2027530 2550914 1860721 2684377 73471 5038489 1448934 1224364 chiro-inositol 142435 181548 171223 176363 185627 253533 149670 233292 124817 176908 159859 181479 322674 360912 626633 418996 746546 860909 533258 203376 372713 262862 1000486 186084 293215 201617 186381 144520 217050 199384 294789 413475 211551 293734 716816 231868 348159 199764 9421154 7903468 233120 378079 710891 8107932 342905 179882 180518 203092 cis-urocanate 821860 514680 303298 360355 595790 360510 282446 203279 327878 299569 418213 280511 573166 1009903 459893 262608 281584 433051 383510 422248 277208 1574967 2352391 1163558 1464583 1289224 1013621 1477516 1108839 753510 957320 880451 764932 1031872 837288 1720868 2869205 1078463 2853366 2066922 1187240 845885 2797476 1711719 1579301 1469146 1237040 1051945 1206497 992724 940561 391100 411563 1026929 2751256 1569239 3887676 772011 1864177 2132480 1303125 1518591 914227 citraconate/glutaconate 6301503 6509852 8041568 6846269 7603304 7472260 6162816 8532276 7259487 8351047 6447907 9018245 6926642 8262809 8054004 7505564 6458632 8004962 7805399 7392770 7182627 413286 465182 632570 380197 409549 565860 906477 590667 629273 588645 666606 753777 595571 682475 433669 491155 474677 358726 360551 657065 713882 744489 628013 650817 646666 542159 757104 702446 745597 703774 693758 746849 669260 660970 650079 739408 751634 661982 877926 726783 754353 581349 cysteine s-sulfate 28000612 30554456 43912500 37677212 32220062 36105224 35235848 36027444 37229576 39002076 30665444 35003888 28017524 31734852 31794014 28602858 30505378 28982538 28547772 30653918 39466012 3347640 5102244 7916329 2994424 1666692 2341879 2230399 1724728 2682896 1309080 1781884 4153907 1572142 2046102 13161888 3721816 3167550 2421955 16146383 5344100 2075565 5775665 4673250 6767045 9274314 3256124 2033734 2712398 5373011 7439955 3604696 3865538 1950656 2906647 2149084 4296578 4987970 3557065 4058316 2214043 8392570 2366376 cytidine 2',3'-cyclic monophosphate 226732 136602 282243 97313 82704 183268 224845 dihydroorotate 107923 81462 67380 77813 49250 64403 47655 44750 78770 59697 59198 78533 52229 61819 80483 56766 37595 91532 63009 73318 58812 33519 98843 38443 40173 73301 46547 86485 55691 30602 45563 18936 104950 48840 44049 52236 63593 64217 43603 84377 30469 87902 50921 20293 44508 44834 80459 171154 35294 30026 29899 48378 28776 dimethylmalonic acid 66307 108423 138564 183900 148458 197134 145099 182014 122199 180764 154913 186850 249545 61140 115859 144657 197856 112714 162661 131265 192839 173676 187159 116025 79176 134107 133417 176311 96770 128322 177598 118276 64675 211140 69542 113995 146994 76582 83945 erythritol 390584 386156 453167 392138 391534 387342 536315 383775 346146 496745 373330 488405 341448 401880 401090 437492 415147 451967 372977 316648 329173 23926 39186 50643 37472 30558 38289 33679 23534 3155479 3098412 36534 36752 3012445 30213 60874 erythronate* 26487452 30413204 33146234 29300128 27319610 27958634 20653612 30587208 30644952 33274824 28292168 32722380 34106224 31395500 25927914 33594484 24681018 33780344 28953280 31868968 28592696 33082170 43619968 50003808 32667012 36933388 28393048 33336560 26479514 35674024 27762976 37447520 34997224 39250596 27776356 40436708 29245760 18809840 33773852 27619744 33150728 17651384 40609012 38851912 23550728 47754528 27089932 38342480 41840032 53462772 39085608 75486568 101240080 25308448 35689408 18799960 23173952 96306528 29921370 52309772 22209292 48670940 23686168 ethylmalonate 193095 340024 163384 3098352 2861210 2447345 2230828 2820005 1328953 4035847 2042511 2269392 4590179 3873482 4291432 2736028 4016485 2209261 2635752 1391059 935800 2198018 696168 519307 1882598 1605732 1364536 1324093 1178615 1219502 864691 1341918 1071479 1342936 1192057 1322348 1559050 2862587 1558595 1229901 1027007 1481657 2033235 1894296 404139 fructose 4302101 4419848 4417025 3207151 2582408 3023578 3254096 3613356 3711368 3665578 3436904 4001114 3055165 3247800 3500893 3909492 3295638 3905937 3454641 2793156 3106716 8946930 8460878 12729721 11322691 9355363 7520539 10977471 10477742 6959289 7663568 10549105 14823177 5605649 4131872 10984827 9349677 4316569 6837834 5985068 3135592 1801848 7335190 11497268 5131454 8681891 11048432 6224124 9815247 7748347 5315193 3725575 2782742 5957767 8578138 5364595 11075200 4876669 7529348 3965395 4271080 4233965 3910149 fumarate 191077 161186 162859 572257 185459 201266 160429 217778 170336 130597 146389 198661 134682 142814 123658 164809 149356 159956 202193 205610 241991 13411822 9967390 6404138 14217488 13074446 6818723 15985414 14896025 22445582 13827784 4962268 13479979 16575943 12981601 9085426 9727562 6668370 15379633 13452682 29269244 24317118 10875779 11906499 15219555 10102143 8765187 12988663 17699432 29286956 45704300 37891816 36799140 14251741 8640923 22382772 15847547 42446516 29251470 23949192 20720508 16174308 12964319 galactonate 384823360 398923200 496983040 422724352 421878784 397797344 217087728 468429888 419061440 486674976 419766752 478802112 399637792 455832192 461629760 421985728 418375808 429820448 441017536 437931136 439905760 1462752 2597964 5088340 2699776 2047473 1549948 3203797 3053618 1155168 1901223 2670027 2666529 1231032 1650052 1281188 1294785 813818 1033067 1316153 1677864 1003474 1835548 5535817 1422874 2100865 2190273 2752283 2360851 1418875 3906238 7371499 2651260 1544303 1764977 1809181 1703267 2593660 1506243 1866157 1686611 1383610 1587503 galactosylglycerol 25926528 23972176 30276354 27316998 25817122 28522206 27001640 27801412 28749872 27802920 25890394 30336956 26183626 28010212 28589826 27902960 25081680 29919616 25500808 26238146 26461032 549128 414222 1942811 245065 218901 80920 225455 111683 61021 52218 93023 251205 66440 169121 145101 93674 124825 117032 92238 128721 86935 370282 578061 314557 256063 183503 175568 279400 140777 87395 183442 182005 181198 161548 156183 282158 146637 159513 89067 87703 104281 44859 galacturonate 363147 321700 206737 289776 408868 251865 403416 32686 242381 332166 321708 324714 293978 125158 453932 1208914 280944 2105498 822457 2113118 1453399 1005795 2308224 3664365 494461 1945700 397199 394545 1212053 125986 1759401 792441 847347 874733 309094 1151324 2238328 2201185 2239106 1076180 503272 1243274 1366663 1896693 2233882 1088477 2760903 156709 724520 1180553 347092 785643 gentisate 480398 1385990 1137815 419542 575024 692765 782261 522507 643327 795887 610112 1141266 223942 175447 1236180 410723 472306 852067 145647 162733 179664 980834 1123875 424638 1738060 2812081 1264377 1102336 902169 508418 935127 828931 619744 752918 674345 1147952 497608 526665 545335 290997 278198 177092 gluconate 540301632 557135488 632832000 579707712 542266944 534208064 242430688 600395200 575317504 627904384 547169984 618680384 532121408 571024384 572700224 544147904 553236800 568630272 579206016 577944128 578669184 3653949 3531938 2742006 4929630 3235251 3928577 4247057 4079468 4568266 4878964 4377470 6031191 3302694 3269554 3360828 4541651 2866278 1647283 1971878 2581886 2515515 3760581 4999980 3257141 9414685 3023569 2761747 2899218 12727567 11770110 1629530 3387332 2472673 3545568 8084710 4522822 4186709 2280500 2512179 1966927 glucose 13674881 16407749 14798836 11154356 12711674 19063780 14981568 14237129 11961000 10430204 10574317 9269480 12813124 9584515 8902848 9750907 11744249 11495327 8055833 12563069 15164918 808880128 727801088 808584640 663276672 450095200 621007744 421135808 309316544 272443168 256272400 342211200 631388992 266917632 275052448 358928352 318438496 346830208 210978592 244711920 219249376 116351184 656918336 541978688 554255232 668933952 639437504 387895648 847186112 316939584 170222752 218163120 177389792 258814832 322432384 240680368 1042542720 243855664 399131936 254351232 321599456 236684752 169028896 glucose 6-phosphate 287494 729282 101221 53689 155432 126471 33240 1998850 1748676 85023 1434467 8170494 13911787 901799 592328 108223 3012405 213482 1861540 51273 144799 2114345 116822 344811 978173 11890978 4715356 3628155 141442 61029 589357 1415249 209199 3590549 473194 3356428 574681 4031377 108103 glucuronate 24264884 19141578 24473208 27838988 36353020 29003600 26642352 28770906 27106024 32940580 30334856 29910740 27528804 32023226 32789092 28305196 32996592 26617108 25729052 21850770 26654748 3300509 2361623 4005650 3315508 4306195 5631910 3821192 4256652 1864537 2544098 3788690 3320373 3126379 5265468 3308147 2086969 2644698 3478037 3327312 1987888 2431514 3783318 2245707 2124034 2233512 3942544 3409308 4677636 2531298 1578229 4951329 3846480 2627663 2216568 3567565 2776821 4616087 2370332 2243799 2245810 2947973 3355366 glutarate (C5-DC) 171287 249016 233698 254515 241056 198296 161445 234638 296641 148725 179235 232136 196509 274219 246825 193443 209126 244233 238787 6267802 6721734 5599924 6608179 7799030 9163251 4946680 3381490 3710180 3900902 5196567 4629980 3838386 3727445 4751490 4394003 4200648 5423159 4639695 3404514 2654332 8243090 5367642 6475472 6606172 6607777 9053583 6596538 3834199 2623783 921070 498514 3321975 4286906 3669553 15984356 4903800 3393858 4104004 4416957 4178762 3668966 glycerate 6381903 6854192 7870305 10208943 7453821 7679936 6548049 7930578 8315097 8289204 7697645 8581282 8426912 8585750 7614681 8736599 6590380 8155519 7957039 7942917 7497117 30489220 32533306 30645054 36947936 22855642 29563362 31276542 34407500 35861348 27720032 30558194 34649960 16493617 23427092 38321672 34881088 25529716 31038786 33974984 28771456 18642708 29889552 32320374 32803936 34212852 29062296 20108284 15481444 37350568 39202516 19798432 24618730 22333760 28722120 22816742 26840700 19155532 33156254 34550288 21372616 30362312 26932048 gulonate* 90419008 91380992 111591104 106937528 124994760 103542584 96771712 122271392 98046752 136553600 103743752 119117984 85234688 109995152 123244864 85895832 102416248 90945152 98858752 85173808 98862496 319831 606026 266349 410738 323599 645454 1606942 642130 437049 666790 352677 619076 296490 388574 517907 343448 313363 305300 328014 357582 292148 426496 855016 403970 947625 1476052 349269 292774 901786 830460 4408999 4119537 227424 254862 314415 435494 4011370 428169 710213 341284 1135983 410766 homoserine 1253881 1738607 2030739 2949685 2557069 1951972 1225008 1460708 1847907 1922874 1110776 1544115 1288582 1781024 902772 2186896 969609 1278635 1400291 829566 1557280 1375737 1216697 1373283 947836 1988796 1428075 1171360 1060290 856671 649773 824393 1128427 1565880 2141435 1041684 1108085 926660 1182851 1216998 1664787 1962952 hydantoin-5-propionate 33139 30893 40643 24290 28346 41564 39182 27495 24356 44190 28556 114784 173854 86641 85692 144249 115275 87973 78370 124627 74237 100875 136498 97065 95879 168010 118293 99519 95746 110550 93694 61159 96702 234905 76506 122946 82072 145591 137437 140580 196592 155170 172738 76879 130427 107342 139725 157343 182318 200596 92340 252919 76520 isocitric lactone 20413252 20802276 29160860 24237284 26932616 22137434 19739564 27483730 21294936 32064088 22182444 32557258 17705668 26543502 27090236 22972832 26409136 26049806 23340256 22175368 21973484 28162898 31895406 30159546 lactate 9154969 10839136 10874341 13994187 8024326 6660833 5823796 14537304 9762786 10518864 9843686 8821898 8964650 11304544 9049120 9911531 8586100 7636272 8370541 14577562 9994744 5474959 5935514 26036216 4142169 6760533 5542202 23822378 5135035 3336747 5241499 7877952 42731152 8008010 11595358 5777529 6597722 6657346 4693238 3168326 6737020 6824069 12471586 15629004 7783565 11318260 6950882 4116328 4617341 4241317 2844537 31725486 39655620 8530714 8095102 10898999 8973308 28207156 5470564 21112016 4925458 6623367 5346687 maleate 4168538 4045288 5196831 4765563 5128250 5256138 4754650 5216531 4870117 5071795 4152131 6327303 4550325 5482844 5251766 4810784 4058048 5312409 4917400 5012243 4618268 149128 135441 352092 127930 120335 131136 202371 183576 172117 191978 133228 163404 148684 156919 123208 127111 117292 148832 139811 195108 200687 148178 150933 168723 142546 124880 141304 143422 178710 172616 273778 276187 185102 154222 201656 217567 307526 173233 201895 175495 162349 167766 malonate 9745903 9840386 11043759 10758010 11076302 10633173 19110030 11112678 11135848 11404065 9040530 13130064 10567484 11546732 11241845 12012790 9775161 12928044 10173120 9748313 9138618 2792845 2856581 8340004 2602233 4311443 2634294 2240077 2566327 2288501 2170615 3258436 2665635 2543921 2739510 2476855 2806655 2844230 2481150 3382810 3473458 3043721 3475470 3786055 2960161 2450410 2347997 2528082 1978676 2203373 2902272 3571200 4446421 3774462 4085375 3961412 4853158 3791173 2429706 2430711 2514984 2945128 3160135 maltose 35943464 17012686 16812956 46154400 29683560 89871472 17886868 16264981 27202378 34945528 13822166 16556002 14686696 11074756 5825201 8663233 6879240 5828428 4501682 5236655 4472089 18771060 18027480 28931120 10488981 28914096 24464560 18992432 6549520 3314571 3363725 3040958 4867425 5544914 5059990 19156900 3606544 7502619 3468847 25478412 2954771 1782116 maltotetraose 2296803 724231 5575138 708120 626146 603256 736293 350308 215704 196827 354131 1011233 187840 119224 595264 370494 310772 203892 577483 444229 200185 2622153 2283293 1302411 631135 971601 534220 797325 613374 312469 72561 342040 460604 241565 2586054 366267 304314 244378 101972 maltotriose 3793848 1873264 3912681 3716535 2704824 5185521 1768979 1327612 1525088 1887870 1433784 2533493 1122975 1452117 617707 855353 1482072 501525 951172 596237 512865 2807592 2698261 3513882 1097304 2478181 1740838 2142829 737887 602288 504531 480278 630137 829927 609212 3043167 463479 1087138 432252 2549558 434961 302436 mannitol/sorbitol 215226656 218332416 245427920 237564544 210118816 229394048 119340888 237131632 256111424 238271840 240994256 247737792 239943616 234767776 229990608 240344704 214684064 251846208 235337344 249861120 240770832 4150890 5981376 11830304 5800140 2496688 2394629 4179724 3136279 3900529 3949369 4006596 8326738 2540462 3485744 3397263 4165981 2761582 4862531 3388171 1556707 2353522 4085708 3066914 2311758 4387200 5774873 1676817 3093588 4517120 2340917 5472459 1707400 2493826 3215232 1679388 3362200 2596616 3920554 3995356 2151501 1669609 2494539 mannonate* 146783776 147629296 179364080 155394848 173050896 148284864 101554240 167558640 157154208 184387744 150418496 185244144 154194640 163617408 161604640 159471376 160468544 159794384 167794208 163764816 167328816 520289 588253 504557 745964 532086 613623 621866 613454 483845 951052 650360 736523 639872 519964 304413 440382 264801 351319 359998 190488 200659 423847 715009 368929 491837 550657 335174 392111 442347 288613 639921 712470 226751 358596 260096 401889 560856 407592 322129 299245 216105 231809 mannose 198734 176272 262077 60234 145105 224591 86217 132397 287884 213387 266888 175572 293887 252684 164040 132855 193029 4011186 4397083 3421333 4814219 5166679 4826745 7054424 7749703 4033458 5182028 6267297 9376251 3630702 2708442 4125140 3647679 2010085 2901285 1702450 1150604 755815 4476557 4873803 1831745 3696306 5578459 3353699 5328448 3844926 1553341 2726703 1744484 2818635 4211342 2428594 5612091 3344186 4192054 1232488 2823217 1237162 1371368 methylmalonate (MMA) 383207 350000 329977 348289 404456 285777 483810 367194 414904 336419 297609 305558 281811 364528 301637 428519 283259 317044 291256 243695 375374 1474439 1132036 1355372 310560 808710 275443 2011552 633088 760751 1859333 2222227 2567454 1440852 2519255 1317722 1480160 894137 276169 869721 514803 733696 1510886 892282 833285 1159661 539616 466793 604882 2976805 2163057 3616102 3493297 1409176 1279953 2308208 2082273 3828371 1309362 2067687 1490687 723425 517847 methylsuccinate 762676 613461 889108 700803 762207 929248 632209 645353 778266 762891 745721 674231 747727 760859 798767 878166 645074 957446 857267 750672 863069 3732012 3907418 2131938 4253115 6168305 6413685 3893572 4484269 5119935 5603965 4401966 2701227 7617792 5193294 3548288 4625236 3401481 5961191 2717709 4363754 5835712 3174857 2453320 2633560 2411376 6431270 5483660 4568564 3571654 2884847 11354222 7677441 3848331 4320897 3991320 2994707 8158800 3249156 6002473 5275089 3045409 5576290 mevalonate 172410 230938 229948 233065 189129 198148 239238 200374 212961 209539 198435 228095 165612 200342 186688 172777 157262 208092 171385 169603 180235 683922 637692 962654 632133 568856 785890 636862 569331 593462 695333 584895 909534 699171 717686 756867 495963 383530 350095 489506 363877 360418 781692 415610 498386 1774748 935758 859826 947223 1890841 1130099 2795991 2721445 375643 450873 1132418 1056181 2775901 540615 310924 556899 519336 415701 myo-inositol 20856460 31546634 15738957 12819413 8564236 8782086 8230964 12051965 12722883 14141532 16810504 11161600 9734772 7954272 10047201 15064613 14880743 12954324 7657252 8977336 8572788 1397135 1696193 2184833 1157854 1517743 2071334 3107274 2833578 3061240 3439359 3240811 3418653 3966171 3932920 3297895 2881102 3603809 3275267 1855556 4086785 3855542 4170013 3471657 2556701 5136608 2650869 3069426 3606511 3786870 3548422 4674625 4907042 3282318 3293711 3440462 2857905 5667057 2546550 6798557 2350454 4894069 3924915 N-acetylalanine 13778958 14423703 16294517 15553440 12559787 13176779 14571055 15878857 15040510 16783920 13942997 15441528 13652281 14342790 14263340 15489433 13375373 15577055 14839192 12779804 15652176 4093578 4988703 4735316 3084579 3462565 2346520 3142563 2421756 3456369 2957447 3062770 4665701 2652932 2308252 4506759 4282268 3829096 3681680 3827544 2153860 2587630 4952856 4243573 4479891 4994611 4686340 3509023 4126597 4851133 4810734 19531872 20470192 2183747 4032658 2467466 5609413 18033108 3614725 4317995 2701181 5381564 3629797 N-acetylaspartate (NAA) 1899868 2286124 1775190 2768312 958982 1567974 1227695 1626175 1549398 1677814 1414061 2284867 1357248 1448127 2398496 1378006 1056593 1342328 1747822 2784419 1591408 10633623 12318004 4661575 11910452 9755436 52496344 9768723 10193705 12290830 10453615 5310869 6215558 16798300 22837450 11061979 6051878 6580854 17342464 12215580 9256394 3249925 7075268 8345205 10466232 7550273 10267999 6602363 5876532 14677334 13533906 3621350 3447577 18201650 17537816 4952599 7865433 3397766 21850202 7486990 4343369 12080942 33159382 N-carbamoylaspartate 128778 78814 53726 143435 188353 122741 55255 137408 123103 178737 41412 74897 32597 70165 125925 50440 96703 119653 217006 69489 58059 33213 64581 360347 90495 164298 103793 73905 135440 183566 97773 82567 21593 161113 90431 215216 58381 151333 N-formylanthranilic acid 195229 206054 154928 166165 176940 147906 151093 191637 203297 178691 255914 200157 224195 190047 179204 228418 209262 169252 197685 212831 505863 856972 536815 750577 666354 1027680 717550 576218 766331 649057 601563 627346 643296 631575 764419 610550 529787 611164 775642 620302 611522 737734 694398 632524 618151 987842 905763 718813 657986 638995 948654 824357 572766 637651 815124 735957 611838 536285 721110 719515 1985845 675460 N2,N6-diacetyllysine 97876 125635 132756 172664 168207 120034 111054 122712 155470 159946 157259 174487 130645 127605 179083 109683 115555 135279 143319 102928 136493 135348 408259 162798 156062 133877 119342 147138 195083 311853 199667 140495 171262 128845 218707 331753 114114 218241 741482 230370 469583 268017 88138 55141 161722 405173 276585 228910 160373 355058 392465 599225 359636 133261 153123 408965 313710 324480 267863 376185 448701 481102 110838 N2-acetyllysine 1279526 1203016 1480851 1589316 1528529 1297462 1164272 1532498 1560614 1559306 1482232 1474015 1395310 1442322 1479076 1403049 1457764 1576481 1437119 1290513 1478465 1005582 1121963 820604 1113186 1278232 1203928 1212517 1375281 1412354 1301620 1102384 1197180 1182075 1063245 1225573 1243556 1127519 1389943 1301642 1646908 1592983 1145368 917415 1258412 1679234 1314551 1343708 1272128 2030266 2238832 3045256 3051724 1471452 1799737 1378356 1371848 3153764 1651003 2127756 1438764 2143795 1682545 N6-acetyllysine 882695 780685 880946 853022 577676 696504 653999 817242 699299 774019 634777 756617 609331 565254 575999 679096 580407 733555 762935 714658 876630 1106592 958419 911247 1113865 1286968 1133592 884309 1093252 1114653 1279878 918435 1110090 1141177 1267297 1122776 1036790 1293045 1489721 1474833 1642755 1531072 1076161 906236 1151407 1597905 1093202 1084510 1079035 1614178 1718949 882146 967362 1191687 1294610 1475799 1547941 961347 1675513 1876571 1128527 1717592 1247519 orotate 4891121 5531353 5428146 5711363 5918138 4147356 3319605 4759087 7098873 6048481 5162137 6923481 5180655 4934453 6250568 5174740 4169503 5899716 5243480 4871900 4594120 2125970 3311516 3127402 5868932 6423776 5740142 2107409 3969601 4081752 3363840 2329075 2176481 1625678 903012 4008198 2275442 1044841 3723968 4442759 1069461 867158 1529894 2075758 672677 2926316 7087721 3392100 4730150 3385179 2340381 398511 329491 3833111 6231851 1441323 1196416 750319 2909608 1472782 2370580 1485633 1969876 orotidine 767188 969024 1027973 1495742 1487686 952650 1216008 1082826 1306178 1307620 1239820 1223887 1003884 1083319 1458497 928081 996041 1137830 997576 911167 979496 323835 163196 285565 555192 pantoate 502424 671515 520274 491260 533538 402741 242847 422643 519435 557330 385299 555976 375499 329792 512605 442394 308318 561353 384803 351761 324231 944281 2209567 1638184 1242674 1492473 2006336 1047863 1389879 674884 944201 1020175 2158445 1185012 1076474 866183 1271686 987916 1690917 1081591 943526 1019380 14842068 2473915 3798239 1052572 1304534 689054 4481561 1389828 885892 7691450 7639213 849890 734867 1406514 1638006 6317185 664658 1527039 862872 2569873 2188631 pentose acid* 11451637 11493981 12805551 12280572 11797190 12679947 17910446 12373365 12270841 13111428 11965899 13605708 11428403 13004006 11915103 11889037 10966153 13742967 10649331 11123132 11301505 248121 410271 1220691 788151 280271 512435 581243 319533 158836 222025 231805 942862 224843 99800 152657 122546 100937 333808 1158315 273503 593882 763235 219734 5172581 339503 298273 9662753 10376945 141571 161087 126329 667954 8026350 397006 362375 416289 98215 pimelate (C7-DC) 167886 157783 170113 123500 120852 171063 139359 133297 147830 135881 99265 134253 132641 333124 326066 158676 360638 234369 471332 265073 399782 439540 610304 334564 394342 362467 410290 344571 158944 311055 277058 323353 246365 256488 367320 218160 234928 324533 402085 390504 327277 342014 254498 505867 498773 239558 192454 279826 352519 487453 266487 167638 360194 454657 227092 propionylglycine 71234 59583 96445 146306 171098 192698 56407 178897 120219 139419 168018 189943 142430 142549 211169 134208 139740 136883 118584 152574 188091 129184 137657 122132 278535 289258 153577 215662 190338 198148 301070 113946 196574 91046 508355 249051 pyruvate 323568 284257 286604 455602 458743 450420 416694 603711 276625 403219 282520 418529 395425 328963 345953 238076 462985 259156 388695 348240 387532 499672 226031 284859 293090 362050 302887 375427 892047 240355 702956 449493 378157 646814 889617 508957 268514 597898 723182 1423011 835932 1162224 444717 307833 387369 315866 486983 225770 448041 250101 340071 586376 180733 1023426 309788 806678 590661 443284 704654 276123 510328 729966 1964602 quinate 52692328 55272000 61517632 63432548 55139520 55879316 144713872 66069040 62873028 62395260 66172392 62035544 59394172 62249764 62068836 57164248 57658804 62231740 58133504 61101792 58202636 3062096 3722470 7415913 3483162 3158705 1116798 1562127 993819 992167 1002524 1152667 2225863 874360 878294 2942917 2934206 2211253 2413839 2024629 1072452 645500 1022497 1987821 1014382 4282991 836570 962004 958475 2098334 2305181 10543602 8710322 2115682 1131515 1148928 1595862 8146152 882571 1962640 1672977 791646 697060 ribitol 412639 439553 404659 445345 376977 396672 417970 429828 449651 476266 439046 521336 428814 382214 455771 443065 370317 506062 408379 377912 376865 62412 66178 70868 87230 90786 48467 300077 392047 541718 87007 82280 311244 82236 59001 210158 192734 115664 151671 126031 60018 95275 56497 29889 44187 138095 46480 71957 252503 172318 701375 679570 46002 61628 97682 37272 521239 465758 274663 86330 144609 94146 ribonate 37961196 36521428 42550196 40637592 47787256 40638728 45934244 43857756 42309552 46085264 40965124 48570840 41422400 46991816 43532232 40347536 45428972 41612556 38410680 38256060 43863576 2236791 1124156 1840565 1462001 1384245 1612228 2602690 1854082 3168709 2766610 2413366 2781889 2950592 2364874 1706191 1847144 2129790 1479748 2231163 4049947 3497003 1628079 2055008 1649170 5088121 1282102 1405827 1228670 6198227 5575036 72928736 75393960 2002111 1639500 2129940 1633448 71045552 1734652 1610973 1603950 2803882 2833587 ribose 912805 1199543 813171 882199 1086158 782936 1049407 1073856 802192 1123884 879550 1012153 836663 919544 991013 1227654 1141362 929170 701160 799223 812555 13474033 17596880 16964360 15315539 19565208 11530917 14730505 14313303 15067659 13307223 17956552 14907551 21500068 22961500 24059176 19575720 19363504 23914216 21499884 20593126 19685282 18018180 12629660 12384712 14491486 7536494 11122172 14339860 24924122 16108642 12198028 12676997 23004896 17404896 17110280 17103476 13368996 12699965 14275985 14299206 16361933 27207270 ribulonate/xylulonate/lyxonate* 22607032 22201666 27627716 25576708 27895808 25077664 33483166 25993516 25380952 27590116 25381048 28063648 24647000 27252184 26225568 25165892 26525188 25540264 24827650 24385236 24995882 3806427 3912151 5134615 3327843 2536707 3679909 3572205 2235919 2361583 1857556 2863502 4078925 2173891 1760323 2064401 1952998 1843735 1305642 1297822 2303531 1023766 3935588 4417528 3186110 5105895 3974112 2959330 5759362 2587537 1882135 29277100 31145020 1769299 2189609 1701832 5376439 33596192 2478864 2081000 1970831 2676673 1690515 ribulose/xylulose 273624 273524 233108 296275 223702 221903 215403 267411 267077 241958 219060 288990 218384 219411 315255 286269 210363 268692 241430 248334 194510 5110865 3313718 6967304 2998161 4045583 4042868 3657176 3117706 2019242 2051112 3054252 5187052 1991439 1877898 2408665 1667651 1289279 1443636 1305214 2123309 1293934 4504650 3601323 2086659 2868885 3936815 3010585 3653842 2253065 1373463 2774169 1614702 2286409 2037909 2075536 3969089 2631281 1758415 1141387 1888480 765343 1255271 salicylate 137960 245646 188751 168191 154454 242401 173940 211524 209874 166086 153523 140489 225309 129443 184745 152315 184798 124431 912194 1006311 1229392 721751 1094182 940263 612356 539370 510325 742327 677348 528017 360917 367388 957449 951912 531207 495731 527445 363229 445463 578630 858251 579549 1042738 1679660 1182515 675360 519377 430502 756246 533094 297497 428606 251122 523718 330946 535676 246323 374804 468971 270832 sedoheptulose 353821 527192 564933 354323 378050 641158 336059 506381 371285 428305 282508 508888 230932 425572 228803 406668 338366 189972 338836 192703 326521 17579760 17184474 9296886 24507012 16155117 19840258 22594268 23902912 17619184 23794280 23480524 24836758 12491717 10689078 15667544 18814536 8606125 15199133 10179576 8813776 4807612 15986700 15591955 10190113 14669940 16839266 10140678 16467981 12113681 9202201 11763228 8404608 11109339 13543164 12126287 16508019 13474050 15804119 9529644 8523879 7453289 8266472 stachyose 5068165 4754316 6154611 5512393 5406471 6023351 5930192 5578279 5438048 5621497 5584049 5815978 5741463 5915570 5809783 5441967 5516880 5628840 5401414 5529684 5616226 suberate (C8-DC) 5128951 5263074 5755947 5314175 5170908 5843433 1521486 5356813 6018928 5770739 5381939 6424873 4854846 6008473 5170154 5378364 4742410 6098351 4956550 4996885 4722047 3341219 3759044 2968420 4269180 4641815 4553729 3984555 4922573 5018779 6227722 4333346 3599443 4270007 4061898 4132874 4341492 3796857 3872551 3667676 4016715 4380715 2592741 2602584 2386964 3615130 3175634 3211724 3137133 3090534 2587650 2638256 2708084 2645695 3189827 3129312 2614339 2903135 2797727 2968652 3436355 2655194 2613505 succinate 5519565 5115404 5408523 8163233 5350781 5339003 4521149 5628895 5202477 4855248 4474638 5881266 4908888 4687621 4512188 5506944 4115260 4947348 5085788 5624610 5474370 100441056 104727440 278777696 129565152 165702368 168954080 179233040 158100624 206865872 283997056 164725456 336045600 265934560 260156944 162867392 173419184 163193472 193669040 178369344 221719504 259219024 173335584 152186336 149390624 132050656 198153648 162282176 150207056 166948944 202656176 893524800 556977216 185240448 178366336 243673520 359831712 671870016 226962320 342473216 223596832 225829872 299133472 succinoyltaurine 171012 259962 288269 686258 1179240 222219 539689 425497 354353 672347 338347 669780 225637 398282 723553 230588 441324 263038 325485 170058 301051 125011 267190 69858 49643 154281 119442 74755 199920 523176 176254 157934 34891 263450 130312 223173 46309 114428 210503 99504 138168 90494 65311 33900 72027 588572 54401 341843 651482 231179 71448 104736 231411 1191681 603319 sucrose 371003 1520187 372556 600984 660997 600446 452312 449745 406113 1175928 320323 298971 336746 388918 153105 378264 438135 428914 270476 613469 270339 871854 721895 539720 469597 373607 304659 309881 362595 402102 275932 210585 191671 111421 threonate 25375594 18602198 25343796 42811408 32033240 27895104 28215480 29595952 26052824 32223096 29669606 32763738 29294896 30265474 31225672 27128812 23710324 25105602 26776236 25999084 29381782 10961794 11403346 17312780 11466378 14008675 12162730 11711263 9129716 8405056 8337800 13371844 12737068 9323377 5827524 7335338 4642808 4236304 4501021 4674351 9054673 5270378 15511520 11005033 9303941 15489080 13088036 15317585 13963699 14501696 4739821 12353279 17272152 6506529 9465497 8268450 5778654 13376907 7139369 11873495 6234091 10701480 4842879 tricarballylate 314036 305611 359093 373742 327811 285001 169905 418525 284858 349114 273607 390199 378841 343872 168476 332531 482081 357491 405715 359990 214313 942512 1051844 808691 1359306 1143985 1262295 1376928 1254100 1128496 1317213 763001 1376446 1307704 1355550 612253 859873 766043 725909 664781 865953 908039 1339304 964766 775790 1162417 1655589 1071912 1494417 1588565 1084072 33826816 25537792 822181 917003 1531139 1645338 28527560 1089506 914429 1133528 1329489 656741 xylose 58323 80920 39407320 36421840 78724552 34661020 50982448 53552744 49820700 40354536 20153656 25110156 44625688 50577232 33614208 28224992 28658598 13794900 14394691 16357643 14329193 17853498 16473829 61443812 29454462 22373980 29801410 57704960 49610868 68147280 32547322 10801753 47656480 30073836 32487370 27217268 36125808 44252724 37298848 17898900 18366634 25552872 12671467 11458228 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name PLATFORM CHEMICAL_ID RI MASS CAS PUBCHEM CHEMSPIDER KEGG 2,3-dihydroxy-2-methylbutyrate LC/MS Polar 100010869 1318 133.05063 14868-24-7 301941 266858 2,3-dihydroxyisovalerate LC/MS Polar 100002417 1050 133.05063 1756-18-9 677 657 C04039 2,4,6-trihydroxybenzoate LC/MS Polar 100001718 781 169.01424 83-30-7 66520 59891 2,4-dihydroxybutyrate LC/MS Polar 100002285 1793 119.03498 1518-62-3 192742 167259 2,6-dihydroxybenzoic acid LC/MS Polar 100020837 729 153.01933 303-07-1 9338 8974 2-hydroxy-4-(methylthio)butanoic acid LC/MS Polar 100021372 1065 149.02778 583-91-5 2-hydroxyadipate LC/MS Polar 100001153 3000 161.04554 18294-85-4 193530 167943 C02360 2-hydroxybutyrate/2-hydroxyisobutyrate LC/MS Polar 100008928 1258 103.04006 2-hydroxyheptanoate* LC/MS Polar 100019960 925 145.08701 2750949 2032206 2-hydroxylignocerate* LC/MS Polar 100019894 710 383.35307 102430 92507 C17873 2-hydroxyphenylacetate LC/MS Polar 235 858.6 151.04006 614-75-5 11970 11476 C05852 2-isopropylmalate LC/MS Polar 100000409 2605 175.06119 3237-44-3 77 76 C02504 2-keto-3-deoxy-gluconate LC/MS Polar 100005946 1900 177.04046 17510-99-5 161227 141630 C00204 2-O-methylascorbic acid LC/MS Polar 100003258 1512 189.04046 17860-87-6 99779 90149 2R,3R-dihydroxybutyrate LC/MS Polar 100002367 1543 119.03498 759-06-8 13120901 17215960 2S,3R-dihydroxybutyrate LC/MS Polar 100002284 1660 119.03498 5057-93-2 10964471 9139682 3,4-dihydroxybutyrate LC/MS Polar 100001730 2204 119.03498 51267-44-8 3,5-dihydroxybenzoic acid LC/MS Polar 100002054 1500 153.01933 99-10-5 7424 7146 3,5-dihydroxyphenylpropionate LC/MS Polar 100021256 1420 181.05063 26539-01-5 161525 141878 3-(4-hydroxyphenyl)lactate LC/MS Polar 240 1390.6 181.05063 6482-98-0 9378 9010 C03672 3-dehydroshikimate LC/MS Polar 100001679 1962 171.02989 2922-42-1 80 79 C02637 3-hydroxy-3-methylglutarate LC/MS Polar 112 2850 161.04555 503-49-1 1662 4573695 C03761 3-hydroxyadipate* LC/MS Polar 100004396 3131 161.04554 151913 133894 3-hydroxybutyrate (BHBA) LC/MS Polar 254 1480 103.04007 625-72-9 441 428 C01089 3-hydroxyphenylacetate LC/MS Polar 114 1220 151.04007 621-37-4 12122 5323739 C05593 3-hydroxysuberate LC/MS Polar 100001143 3000 189.07684 73141-47-6 22328017 13498677 3-methyl-2-oxobutyrate LC/MS Polar 100000936 911 115.04006 3715-29-5 49 48 C00141 3-methyladipate LC/MS Polar 100001765 2865 159.06628 3/01/3058 12292 11789 3-methylglutaconate LC/MS Polar 100002458 2700 99.04518 5746-90-7 1551553 1267861 3-methylglutarate/2-methylglutarate LC/MS Polar 100010834 2832 145.05063 11781 adipate (C6-DC) LC/MS Polar 100000863 3000 145.05063 124-04-9 196 191 C06104 allantoic acid LC/MS Polar 218 2960 175.04728 99-16-1 203 198 C00499 allantoin LC/MS Polar 1002 1672 157.03671 97-59-6 204 199 C02350 alpha-hydroxyisovalerate LC/MS Polar 100001300 1052 117.05571 600-37-3 99823 90190 alpha-ketoglutaramate* LC/MS Polar 100002397 1916 144.03023 18465-19-5 48 alpha-ketoglutarate LC/MS Polar 93 2700 145.01425 305-72-6;328-50-7;22202-68-2 51 50 C00026 arabinose LC/MS Polar 828 1804.5 195.05103 28697-53-2 66308 59687 C00216 arabitol/xylitol LC/MS Polar 100006430 1932.4 151.0612 arabonate/xylonate LC/MS Polar 100006115 2700 165.04046 ascorbic acid 2-sulfate LC/MS Polar 100009329 3042 254.98162 86484 77998 ascorbic acid 3-sulfate* LC/MS Polar 100020409 2025 254.98146 11425365 9600241 beta-hydroxyisovalerate LC/MS Polar 1442 1149.8 117.05572 625-08-1 69362 62571 caffeic acid sulfate LC/MS Polar 100009337 1307 258.99179 30777608 chiro-inositol LC/MS Polar 100001859 3191.2 225.06159 643-12-9 10254647 C19891 cis-urocanate LC/MS Polar 100003425 1195 137.03565 7699-35-6 1549103 1266070 citraconate/glutaconate LC/MS Polar 100006438 2600 129.0194 cysteine s-sulfate LC/MS Polar 100000808 2273 199.96928 1637-71-4 115015 102939 C05824 cytidine 2',3'-cyclic monophosphate LC/MS Polar 73 2368 304.03401 15718-51-1 417654 369711 C02354 dihydroorotate LC/MS Polar 923 1910 157.02548 155-54-4 648 628 C00337 dimethylmalonic acid LC/MS Polar 100004251 2702 131.03498 595-46-0 11686 11195 erythritol LC/MS Polar 100000846 1491 167.05611 149-32-6 222285 13835932 C00503 erythronate* LC/MS Polar 100001320 2186 135.02989 88759-55-1 2781043 2061231 ethylmalonate LC/MS Polar 2054 2785 131.03498 601-75-2 11756 11263 fructose LC/MS Polar 878 2065 225.06159 57-48-7 5984 5764 C00095 fumarate LC/MS Polar 330 3084 115.00368 100-17-8 444972 10197150 C00122 galactonate LC/MS Polar 100001026 3085 195.05102 299-28-5 128869 114198 C00880 galactosylglycerol LC/MS Polar 100003064 2518 299.09837 16232-91-0 16048618 10263569 C05401 galacturonate LC/MS Polar 100000873 3527.2 193.03537 91510-62-2 84740 76444 C08348 gentisate LC/MS Polar 100000447 905 153.01933 490-79-9 3469 3350 C00628 gluconate LC/MS Polar 338 2922 195.05102 527-07-1 10690 10240 C00257 glucose LC/MS Polar 572 2342 225.06159 50-99-7 5793 71358 C00031 glucose 6-phosphate LC/MS Polar 291 4537 259.02244 103192-55-8 5958 19952394 C00668 glucuronate LC/MS Polar 100000257 3233.3 193.03537 207300-70-7 444791 58552 C00191 glutarate (C5-DC) LC/MS Polar 339 2900 131.03498 110-94-1 743 3618533 C00489 glycerate LC/MS Polar 1052 2070.4 105.01933 600-19-1 752 732 C00258 gulonate* LC/MS Polar 100001586 2750 195.05102 20246-53-1 152304 7969943 C00257 homoserine LC/MS Polar 100000458 2875.8 118.05096 672-15-1 12647 12126 C00263 hydantoin-5-propionate LC/MS Polar 100002514 2080 171.04113 5624-26-0 782 761 C05565 isocitric lactone LC/MS Polar 100009239 2970 173.00916 4702-32-3 98259 88729 lactate LC/MS Polar 482 1469 89.02442 79-33-4 612 592 C00186 maleate LC/MS Polar 100000707 2640 115.00368 110-16-7 444266 392248 C01384 malonate LC/MS Polar 818 3447 103.00368 141-82-2;26522-22-85-0 867 844 C00383 maltose LC/MS Polar 913 3329.4 387.11442 6363-53-7 10991489 388469 C00208 maltotetraose LC/MS Polar 100000275 5000 711.22006 34612-38-9 446495 393830 C02052 maltotriose LC/MS Polar 100000276 4286.4 549.16723 1109-28-0 439586 388669 C01835 mannitol/sorbitol LC/MS Polar 100001740 2320 181.07176 5780 440 C00794 mannonate* LC/MS Polar 100003695 2736 195.05102 642-99-9 3246006 2496757 mannose LC/MS Polar 803 2200 225.06159 3458-28-4 18950 141983 C00159 methylmalonate (MMA) LC/MS Polar 418 3078.4 117.01933 516-05-2 487 473 C02170 methylsuccinate LC/MS Polar 2051 2800 131.03498 498-21-5 10349 9922 mevalonate LC/MS Polar 30 1462 147.06628 96949-03-0 439230 388367 C02104 myo-inositol LC/MS Polar 363 3506.3 225.06159 87-89-8 892 10239179 C00137 N-acetylalanine LC/MS Polar 1110 1564.8 130.05096 97-69-8 88064 79449 C02847 N-acetylaspartate (NAA) LC/MS Polar 100000787 3143 174.04079 997-55-7;997-55-7 65065 58576 C01042 N-carbamoylaspartate LC/MS Polar 1108 3800 175.03604 923-37-5 93072 4573859 C00438 N-formylanthranilic acid LC/MS Polar 100004561 900 164.03531 3342-77-6 101399 91624 C05653 N2,N6-diacetyllysine LC/MS Polar 100006124 1554 229.11938 499-86-5 91827 82921 N2-acetyllysine LC/MS Polar 100001721 3372.6 187.10881 1946-82-3 92907 83869 C12989 N6-acetyllysine LC/MS Polar 100001734 2612.6 187.10881 692-04-6 92832 83801 C02727 orotate LC/MS Polar 445 1638.1 155.00983 50887-69-9 967 942 C00295 orotidine LC/MS Polar 100001416 2250 287.05209 314-50-1 92751 83729 pantoate LC/MS Polar 100002613 1100 147.06628 470-29-1 439251 388387 C00522 pentose acid* LC/MS Polar 100021467 2180 165.04046 pimelate (C7-DC) LC/MS Polar 100000101 2745 159.06628 111-16-0 385 376 C02656 propionylglycine LC/MS Polar 100001150 1502.5 130.05096 21709-90-0 98681 89122 pyruvate LC/MS Polar 823 1083 87.00877 127-17-3 1060 96901 C00022 quinate LC/MS Polar 100000442 2432.9 191.05611 77-95-2 6508 10246715 C00296 ribitol LC/MS Polar 100000406 1789.6 151.06119 488-81-3 6912 10254628 C00474 ribonate LC/MS Polar 100001007 2425 165.04046 3/08/5336 5460677 4574162 C01685 ribose LC/MS Polar 914 1508.2 195.05103 50-69-1 5779 4470639 C00121 ribulonate/xylulonate/lyxonate* LC/MS Polar 100019968 2350 165.04046 ribulose/xylulose LC/MS Polar 100006122 1400 195.05102 salicylate LC/MS Polar 501 802 137.02422 69-72-7 338 331 C00805 sedoheptulose LC/MS Polar 100002619 2255 209.06667 3019-74-7 5459879 4573620 stachyose LC/MS Polar 934 5280 665.21459 10094-58-3 439531 18500725 C01613 suberate (C8-DC) LC/MS Polar 100000016 2577.6 173.08193 505-48-6 10457 10025 C08278 succinate LC/MS Polar 252 3149 117.01933 110-15-6 1110 1078 C00042 succinoyltaurine LC/MS Polar 100021220 2572 224.02343 20509456 sucrose LC/MS Polar 935 3092 387.11442 57-50-1 5988 5768 C00089 threonate LC/MS Polar 100001022 2384 135.02989 70753-61-6 151152 133224 C01620 tricarballylate LC/MS Polar 2053 4200 175.02481 99-14-9 14925 14220 C19806 xylose LC/MS Polar 826 1727 195.05103 609-06-3 135191 85957 C00181 METABOLITES_END #END