#METABOLOMICS WORKBENCH benbessieres_20210326_201352_mwtab.txt DATATRACK_ID:2544 STUDY_ID:ST001745 ANALYSIS_ID:AN002841 PROJECT_ID:PR001118 VERSION 1 CREATED_ON April 19, 2021, 4:18 pm #PROJECT PR:PROJECT_TITLE Metabolomic profiling of the rat hippocampus across developmental ages and after PR:PROJECT_TITLE learning. PR:PROJECT_TYPE Neuroscience PR:PROJECT_SUMMARY The metabolic mechanisms underlying the formation of early-life episodic PR:PROJECT_SUMMARY memories remain poorly characterized. To fill this knowledge gap, we employed an PR:PROJECT_SUMMARY untargeted metabolomic analysis in rats to determine how the hippocampal PR:PROJECT_SUMMARY metabolome changes over the course of post-natal development under basal PR:PROJECT_SUMMARY conditions and following inhibitory avoidance (IA) training, an aversive PR:PROJECT_SUMMARY episodic event. We found that unique metabolomic profiles accompany learning at PR:PROJECT_SUMMARY different ages. Subsequent biochemical and behavioral studies based on unique PR:PROJECT_SUMMARY metabolomic regulations in the infant hippocampus established that infantile PR:PROJECT_SUMMARY learning selectively recruits the glutathione-mediated antioxidant defenses for PR:PROJECT_SUMMARY the formation of infantile memory. PR:INSTITUTE New York University PR:DEPARTMENT Center for Neural Science (NYU) PR:LABORATORY Cristina Alberini PR:LAST_NAME Bessieres PR:FIRST_NAME Benjamin PR:ADDRESS 4 Washington Place, Room 623 PR:EMAIL bjb11@nyu.edu PR:PHONE 6315684274 PR:FUNDING_SOURCE NIH #STUDY ST:STUDY_TITLE Metabolomic profiling of the rat hippocampus across developmental ages and after ST:STUDY_TITLE learning ST:STUDY_TYPE Developmental study ST:STUDY_SUMMARY Little is known about how the hippocampal metabolomic profile changes across ST:STUDY_SUMMARY development and in response to learning at different ages. To fill this ST:STUDY_SUMMARY knowledge gap, we employed an untargeted metabolomic analyses in rats to ST:STUDY_SUMMARY determine how the hippocampal metabolome changes over the course of post-natal ST:STUDY_SUMMARY development under basal conditions and following inhibitory avoidance (IA) ST:STUDY_SUMMARY training, an aversive episodic event. We found that unique metabolomic profiles ST:STUDY_SUMMARY accompany learning at different ages. Subsequent biochemical and behavioral ST:STUDY_SUMMARY studies based on unique metabolomic regulations in the infant hippocampus ST:STUDY_SUMMARY established that infantile learning selectively recruits the ST:STUDY_SUMMARY glutathione-mediated antioxidant defenses for the formation of infantile memory. ST:INSTITUTE New York University ST:DEPARTMENT Center for Neural Science (NYU) ST:LABORATORY Cristina Alberini ST:LAST_NAME Bessieres ST:FIRST_NAME Benjamin ST:ADDRESS 4 Washington Place, Room 623 ST:EMAIL bjb11@nyu.edu ST:PHONE 6315684274 ST:NUM_GROUPS 8 ST:TOTAL_SUBJECTS 52 ST:NUM_MALES 35 ST:NUM_FEMALES 17 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 SU:GENOTYPE_STRAIN Long Evans SU:AGE_OR_AGE_RANGE From post-natal day 1 (PN1) to PN80 SU:WEIGHT_OR_WEIGHT_RANGE 5g-250g SU:GENDER Male and female SU:ANIMAL_ANIMAL_SUPPLIER Envigo SU:ANIMAL_HOUSING Animal facility at NYU SU:ANIMAL_LIGHT_CYCLE 7am-7pm #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 HD4_PN1_1 NYSM-00454 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN1_2 NYSM-00455 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN1_3 NYSM-00456 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN1_4 NYSM-00457 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN1_5 NYSM-00458 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN7_1 NYSM-00459 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN7_2 NYSM-00460 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN7_3 NYSM-00461 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN7_4 NYSM-00462 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN7_5 NYSM-00463 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_1 NYSM-00464 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_2 NYSM-00465 Treatment:trained Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_3 NYSM-00466 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_4 NYSM-00467 Treatment:trained Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_5 NYSM-00468 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_6 NYSM-00469 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_7 NYSM-00470 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_8 NYSM-00471 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_9 NYSM-00472 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_10 NYSM-00473 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_11 NYSM-00474 Treatment:trained Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_12 NYSM-00475 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_13 NYSM-00476 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_14 NYSM-00477 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_1 NYSM-00478 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_2 NYSM-00479 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_3 NYSM-00480 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_4 NYSM-00481 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_5 NYSM-00482 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_6 NYSM-00483 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_7 NYSM-00484 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_8 NYSM-00485 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_9 NYSM-00486 Treatment:trained Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_10 NYSM-00487 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_11 NYSM-00488 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_12 NYSM-00489 Treatment:trained Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_13 NYSM-00490 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_14 NYSM-00491 Treatment:trained Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_1 NYSM-00492 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_2 NYSM-00493 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_3 NYSM-00494 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_4 NYSM-00495 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_5 NYSM-00496 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_6 NYSM-00497 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_7 NYSM-00498 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_8 NYSM-00499 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_9 NYSM-00500 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_10 NYSM-00501 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_11 NYSM-00502 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_12 NYSM-00503 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_13 NYSM-00504 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_14 NYSM-00505 Treatment:trained Sex=M; RAW_FILE_NAME=MyData #COLLECTION CO:COLLECTION_SUMMARY Rats trained in inhibitory avoidance at PN17, PN24, and PN80, and the untrained CO:COLLECTION_SUMMARY (naive) control rats were euthanized by decapitation (1 hour after IA training). CO:COLLECTION_SUMMARY Their brains were quickly removed and placed in ice-cold phosphate-buffered CO:COLLECTION_SUMMARY saline (1X). Whole hippocampal samples were dissected and immediately CO:COLLECTION_SUMMARY snap-frozen in isopentane on dry ice. All samples were stored at -80°C until CO:COLLECTION_SUMMARY processing. Frozen samples were shipped in dry ice to Metabolon Inc. CO:COLLECTION_SUMMARY (Morrisville, NC, USA) for metabolomic analysis using a proprietary methodology. CO:COLLECTION_SUMMARY Extraction of samples was performed using a MicroLab STAR automated liquid CO:COLLECTION_SUMMARY handling robot (Hamilton Robotics, Inc., Reno, NV, USA); 450 μL of methanol was CO:COLLECTION_SUMMARY added to 100 μo of sample to precipitate proteins. Four recovery standards CO:COLLECTION_SUMMARY (DL-2-fluorophenylglycine, tridecanoic acid, cholesterol-d6 and CO:COLLECTION_SUMMARY 4-chlorophenylalanine) were added to each sample to determine extraction CO:COLLECTION_SUMMARY efficiency. To remove proteins, dissociate small molecules bound to protein, and CO:COLLECTION_SUMMARY recover metabolites, proteins were precipitated with methanol under vigorous CO:COLLECTION_SUMMARY shaking for 2 min (Glen Mills GenoGrinder 2000) followed by centrifugation (1300 CO:COLLECTION_SUMMARY g for 10 min at room temperature). The resultant supernatants were placed in a CO:COLLECTION_SUMMARY TurboVap (Zymark) to remove the organic solvent. Each sample extract was then CO:COLLECTION_SUMMARY divided into five equal aliquots, dried under nitrogen, and stored in vacuo CO:COLLECTION_SUMMARY prior to metabolomic profiling. CO:SAMPLE_TYPE Brain CO:COLLECTION_METHOD Brain dissection CO:COLLECTION_LOCATION New York University CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Metabolomic profiling was carried out on hippocampal extracts (five to seven TR:TREATMENT_SUMMARY individual replicates) obtained from untrained rats at four early, prepuberal TR:TREATMENT_SUMMARY developmental ages [postnatal day 1 (PN1), PN7, PN17 and PN24] and compared to TR:TREATMENT_SUMMARY the profile obtained from young adults (PN80). Additionally, the metabolomic TR:TREATMENT_SUMMARY profiles of the hippocampus 1 hour after IA training at PN17, PN24, and PN80 TR:TREATMENT_SUMMARY were compared with those of age-matched untrained (naive) control rats. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Extraction of samples was performed using a MicroLab STAR automated liquid SP:SAMPLEPREP_SUMMARY handling robot (Hamilton Robotics, Inc., Reno, NV, USA); 450 μL of methanol was SP:SAMPLEPREP_SUMMARY added to 100 μL of sample to precipitate proteins. Four recovery standards SP:SAMPLEPREP_SUMMARY (DL-2-fluorophenylglycine, tridecanoic acid, cholesterol-d6 and SP:SAMPLEPREP_SUMMARY 4-chlorophenylalanine) were added to each sample to determine extraction SP:SAMPLEPREP_SUMMARY efficiency. To remove proteins, dissociate small molecules bound to protein, and SP:SAMPLEPREP_SUMMARY recover metabolites, proteins were precipitated with methanol under vigorous SP:SAMPLEPREP_SUMMARY shaking for 2 min (Glen Mills GenoGrinder 2000) followed by centrifugation (1300 SP:SAMPLEPREP_SUMMARY g for 10 min at room temperature). The resultant supernatants were placed in a SP:SAMPLEPREP_SUMMARY TurboVap (Zymark) to remove the organic solvent. Each sample extract was then SP:SAMPLEPREP_SUMMARY divided into five equal aliquots, dried under nitrogen, and stored in vacuo SP:SAMPLEPREP_SUMMARY prior to metabolomic profiling. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The fourth aliquot was analyzed via negative ionization following elution from a CH:CHROMATOGRAPHY_SUMMARY Hydrophilic-Interaction Chromatography (HILIC) column (2.1 mm x 150 mm Waters CH:CHROMATOGRAPHY_SUMMARY UPLC BEH Amide, 1.7 µm column held at 40°C) using a mobile phase consisting of CH:CHROMATOGRAPHY_SUMMARY 10 mM ammonium formate in 15% water, 5% methanol, 80% acetonitrile (pH 10.8). CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH Amide (150 x 2.1mm, 1.7um) #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 The fourth aliquot was analyzed via negative ionization following elution from a MS:MS_COMMENTS Hydrophilic-Interaction Chromatography (HILIC) column (2.1 mm x 150 mm Waters MS:MS_COMMENTS UPLC BEH Amide, 1.7 µm column held at 40°C) using a mobile phase consisting of MS:MS_COMMENTS 10 mM ammonium formate in 15% water, 5% methanol, 80% acetonitrile (pH 10.8). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS pmoles/l MS_METABOLITE_DATA_START Samples NYSM-00454 NYSM-00455 NYSM-00456 NYSM-00457 NYSM-00458 NYSM-00459 NYSM-00460 NYSM-00461 NYSM-00462 NYSM-00463 NYSM-00464 NYSM-00465 NYSM-00466 NYSM-00467 NYSM-00468 NYSM-00469 NYSM-00470 NYSM-00471 NYSM-00472 NYSM-00473 NYSM-00474 NYSM-00475 NYSM-00476 NYSM-00477 NYSM-00478 NYSM-00479 NYSM-00480 NYSM-00481 NYSM-00482 NYSM-00483 NYSM-00484 NYSM-00485 NYSM-00486 NYSM-00487 NYSM-00488 NYSM-00489 NYSM-00490 NYSM-00491 NYSM-00492 NYSM-00493 NYSM-00494 NYSM-00495 NYSM-00496 NYSM-00497 NYSM-00498 NYSM-00499 NYSM-00500 NYSM-00501 NYSM-00502 NYSM-00503 NYSM-00504 NYSM-00505 Factors Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:trained Treatment:trained Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:trained 2-aminoadipate 889844 1041722 732556 1094998 911645 380117 566138 327678 349655 533419 1065211 822996 1030380 1053400 880435 753246 839399 1020914 1234958 911755 731833 1413689 941399 841724 2795694 2003784 2335267 1891672 2633531 1930301 1693980 1848102 2288454 2690648 1319781 1453494 1843840 1431864 596741 595602 741192 888700 924934 931371 1362349 612991 752065 941392 1264851 872318 1168988 979695 2-hydroxyadipate 1199679 906037 490974 257815 341422 1423169 682776 927732 891755 244693 2033831 2045254 582145 678751 402601 1140459 830166 1852893 889833 1207671 1122964 1329750 723886 988942 646197 748286 1540098 271923 491511 434826 551798 682760 856906 980486 563222 859402 985800 944704 553623 1081407 641671 1093095 915681 1144838 2-hydroxybutyrate/2-hydroxyisobutyrate 1907656 1841694 1971235 2409520 2008376 1829134 2002838 1972499 1572614 2127005 2348782 2864919 2432720 2922208 2010553 2140922 2818435 3221485 2903995 2913076 2639984 3157724 3086733 3389908 1705325 1308771 1570997 1531631 1537088 1617145 1166082 1263099 1929165 1774268 1199233 1167198 1492497 1494666 1000943 871750 970428 966667 767982 973524 932696 907595 828124 970296 995940 1015291 1101589 697911 2-hydroxyglutarate 13266974 15575094 12534699 18353360 13711098 19578912 18782552 14378506 16002582 18698712 19218128 19492908 22318772 23060238 18065484 16673811 22245872 22695862 21553848 20409828 22945348 24490760 21763460 21538960 21191288 15204399 20481744 17114658 17177024 18213308 15214446 17073048 21045016 19206372 14595510 13522239 13358284 16146523 11928096 12667742 12851754 12149349 9597239 11960414 12545017 10225064 11582915 12452024 14751099 9954298 12597571 12765773 2-hydroxylignocerate 81833 84563 132781 670770 697178 572584 586148 718131 652739 696464 702460 844978 525566 680520 554662 428392 683316 1123676 1026363 835631 995770 797447 953365 1150182 1554586 1154346 1182447 1048032 1152329 833535 1188041 3-hydroxy-2-ethylpropionate 147407 280801 212266 269296 337974 243780 380422 257508 182655 225703 222367 240811 201449 241050 325742 319978 179872 187884 240718 261000 251930 179076 99554 86349 188690 79168 3-hydroxy-3-methylglutarate 241272320 283369920 205208784 340237184 157256976 474078432 499499552 438867616 412176128 459354304 277761408 327503104 323313792 320477408 220480320 305909280 371202016 407010944 348017152 386218816 354654848 366757248 413203872 417573600 249561664 201748224 285092512 204673264 253687424 220612208 173256928 264619216 257584560 249949072 211664480 193966608 192049264 211536064 99320816 101910048 86967016 100178864 70672208 106140584 123491296 88637296 99927872 106096856 110991056 106904952 106199456 116720552 3-hydroxyadipate 4127913 3454079 2635428 4838386 1191000 3952515 6269787 3781088 4992800 5593799 6319197 8952830 10633189 10894694 7290384 5856788 10012461 10241654 9588440 7338684 6694020 9646238 9846202 10028117 1522136 2057211 2824193 684095 1107610 983420 1198309 1121179 799023 1492865 1030701 2557041 799134 2191901 1393168 975261 933215 1097587 791179 1141755 397376 1035345 1475310 1198760 508583 1078287 1381935 542376 3-hydroxybutyrate (BHBA) 2875787 3567062 3215656 5192253 2074487 4655934 5078183 4936419 4439340 5997502 6275792 6581848 7975645 8612446 6682963 4653465 9018754 8988291 7421806 6917230 5837762 6785712 6908458 6806304 2071156 1163576 1264357 1507235 1448507 1475224 1023310 1619375 2115430 1492845 1027998 1347914 1137629 1055666 1030996 918779 987884 1375797 618384 1160760 1168727 1121933 884443 1411493 1137044 1515890 1259376 949059 3-hydroxyisobutyrate 2648157 3341377 3448065 4791967 3189227 1781342 2179101 1527848 1727173 2421785 1310850 1368853 1279565 1613230 1063497 1723444 1880116 2248342 1547559 1619254 1419019 1546197 1605492 1511542 1550415 928809 1521278 1066425 921781 1261588 869503 926192 1427964 1533934 811450 1104259 1057324 1104751 498490 358735 416127 621275 365840 340523 588624 606022 473460 550463 593849 350083 604070 298441 3-methyl-2-oxobutyrate 778720 658315 672488 830098 440795 503393 873058 414491 815309 637321 565545 856357 679924 881132 651124 443641 803910 816660 608557 215000 495976 520002 864577 236710 230405 258637 256926 3-methylglutaconate 99272 108688 72371 166395 67470 140581 139111 148192 137500 195646 149844 232676 186682 156831 128810 178203 213967 226021 166863 148538 177235 216102 220576 231421 267228 167189 244282 107137 212017 155402 127812 241151 235454 241084 168408 191171 144600 159801 83163 111016 67212 71843 56262 95937 81861 79427 93353 104649 127576 73919 100532 76032 3-methylglutarate/2-methylglutarate 449443 282599 273210 246445 236120 361003 281464 344145 284868 463271 167350 380018 273214 260041 235860 217421 503859 482191 191549 326298 741123 388945 364332 296782 280496 587516 228332 374463 203127 369397 125296 167699 213260 415059 325239 171246 3-sulfo-L-alanine 208255 430312 267357 476634 225554 131702 170141 111130 79731 184809 120238 107558 62176 95623 70621 56126 126208 87605 126609 138153 93266 76911 80781 61596 122775 66040 62806 acetylphosphate 3890334 6103163 6033516 4139700 6047908 7407765 3172753 7435387 5929085 5572181 9869877 13356347 16474867 13045308 8346063 9047378 11445675 12976750 13067833 15417365 13377522 12834717 11972693 13343255 9608489 11250397 12384604 12594177 15520777 11898385 11686910 13103056 9787801 16867308 10669686 10259305 13333071 12298562 8803058 12729787 11457650 7068161 10637280 8084376 18472524 4900220 10206802 9316514 8763081 11319241 6378876 15212251 adipate (C6-DC) 2042044 2439153 2098123 3199834 457080 417174 464919 637273 501580 633273 230153 347407 525614 446722 321829 323686 341574 430671 404268 258815 493872 341665 449164 367781 362950 188762 402501 211360 379488 251775 364521 309507 189437 311144 137001 222100 223693 200424 216476 277116 200241 284880 396149 279679 371098 200370 236044 allantoin 54576468 82304384 59602004 71902408 47465496 23846636 30656020 24914336 17051014 23896160 15036226 16907088 17193918 21628980 12620239 12758623 19771402 18106624 18395190 13873634 22297792 18730992 22532470 22883112 8217725 7202047 8725756 10339769 9544048 6885225 5208372 7170793 7856201 9701113 8487218 7193808 7328749 5487451 3937392 3326258 4029724 3366985 3341277 4692624 4623016 2318600 3674929 3181699 4920162 2882473 4992898 3741001 allo-threonine 630085 597748 575617 965420 452375 930101 962888 864137 803316 876539 918659 1182841 1307269 1335186 951198 1232848 1328002 1459511 1423828 1451015 1243273 1374921 1583829 1795794 1806071 1487588 1806342 1810139 1902262 1430982 1496601 1642144 2029678 1770965 1603948 1359157 1180932 1460789 1134640 947636 896972 1002629 852925 1315750 1235566 946647 1321019 985382 1151549 542717 1177609 1084612 alpha-hydroxyisovalerate 3328506 4466309 4272608 6150049 3740663 1721749 2646262 1396048 1794570 2198889 815037 1322637 1304506 939518 872049 608737 1467158 1261273 1189753 1264303 1753176 1470471 1533557 1524668 1509640 1097651 762515 1403415 1310275 1415012 1328410 1195264 1106966 906160 1480909 1426680 1315059 1299853 426378 427921 424101 362704 269584 448683 437913 409964 535124 579238 alpha-ketoglutaramate 156159 751167 670974 1077826 1153288 995532 948780 1177636 1643796 1110300 256652 1491242 1875689 1437416 2477111 1528557 2077934 2347331 2419854 1585757 2490515 2781272 2209592 1748324 1640787 1792990 1967716 1634288 1454589 1815739 1391497 1663368 1717868 1599456 324891 1733364 2041660 1690404 1874666 209942 alpha-ketoglutarate 27878728 22015264 22287346 24800000 18352528 21088296 29349144 19881758 27510484 25081832 22019752 33195584 43751544 37992632 29705944 9106997 18274502 30149832 28614652 20971252 10816027 21053208 23439398 33348998 16900538 15499465 16895676 14626099 16736571 15417954 12750480 12677781 16255634 17676228 11557609 14388482 15765364 15403185 10512857 10837211 11080520 10828976 9150223 10763383 11265549 9211911 10438767 11394857 11352310 9950823 10844707 10052537 arabinose 524873 935809 526429 1085564 458656 489525 565004 473340 398154 551387 1247086 1405270 1192178 1513561 1032099 1427251 1621956 1644453 1491050 1462776 1714945 1705414 1687684 1868887 1891437 1385361 1820847 1652403 1720389 1630494 1295670 1767814 2190105 1990887 1463365 1404420 1497149 1495132 1089692 1174777 1147518 1319612 835483 1286040 1347054 852770 943473 1195641 1245242 1130510 1290000 1162894 arabitol/xylitol 799455 997824 716831 1439157 635309 483332 681826 449319 446715 648242 940570 950595 803156 978265 922349 1035748 1079236 999346 1097554 1174744 1221923 1134692 1225514 1119277 1560420 1435590 1490658 1332042 1172664 1382013 1191684 1644712 1994162 1557075 1319325 1093564 1102255 1304225 1446826 1158711 1421016 1747258 1019523 1787159 1552755 1132471 1089116 1257743 1350631 1199016 1641179 1103017 arabonate/xylonate 6466193 7696198 5385897 11477677 5926079 3712780 5852797 3838764 3952804 5416795 5488352 7697274 6132386 6485974 5506129 5828941 7137891 6961364 6455198 6522136 7034362 6624870 8340242 8414715 9882645 8234658 10441054 7827906 8904451 7706164 5964128 8664525 10116514 9819111 8365294 6704929 7023723 7831768 6333451 4985609 5366930 5758291 3964249 6887391 6189345 4378853 4601166 5999372 6905924 5363065 6371118 5463041 azelate (C9-DC) 1360276 1505078 929379 7550975 863241 748464 966089 1421406 1269391 965404 676079 679800 889788 753159 465190 545412 537162 780632 801168 929555 871657 709195 712523 829540 982075 1204348 1351128 1066007 998510 1056695 750585 902188 1111544 1431975 1449459 733917 2015495 1077576 820460 766866 815353 885203 856670 1040931 878293 936434 818595 732133 717774 498198 799451 644798 beta-hydroxyisovalerate 1016754 1141203 968503 1763399 858075 900506 1052768 822844 922465 1032211 695799 951251 764466 956879 717703 711278 924060 1152419 747595 1085478 851989 976465 841978 993824 967708 934712 975769 703235 1050773 814375 761016 987519 1072167 1071001 772395 812919 874000 1022776 544420 449114 589651 601192 490284 583526 634348 524197 457654 658933 511586 725509 660625 693995 chiro-inositol 1938129 2865320 2059976 2882233 2074310 580059 573748 638330 455219 583672 475816 383362 569400 555877 225622 457817 505104 507272 240163 696012 660620 728385 668744 816921 2157643 2475928 3122584 2140689 3294828 2235358 2083480 2187048 1981912 2878007 2049369 2296985 2983059 2417748 1396390 1882474 1478515 1306021 1443001 2064333 2216941 1606363 1779972 1796208 1818968 1761069 1721867 1906050 cyano-alanine 307815 280242 350667 285738 324235 250480 186806 236956 329912 431900 264273 279029 313717 226130 187827 66389 159107 127726 94336 179228 147034 146187 126710 107409 173880 110913 161207 147356 cytidine 2',3'-cyclic monophosphate 3164796 4210240 2957949 5256570 3496290 797211 1026096 779207 785622 1057588 589831 694149 778017 757200 460867 374650 475676 734993 667619 635216 566625 860482 952077 1137012 727278 840799 1129010 1194881 1459251 1000717 745839 836968 997260 1434659 759442 955980 1024908 1084098 296569 354091 316519 388788 331000 446966 641603 429928 673900 437071 530640 539798 405318 708690 cytidine 5'-diphosphocholine 747093 967051 542991 764281 691686 1101964 1163181 742909 697163 875510 1027365 1085048 983461 924944 887024 1375280 1371568 1463487 1300193 1264682 1453144 1467618 1502344 1299757 1651675 1116641 1443572 1270053 1533428 1179145 1032081 1377332 1596368 1532777 1263704 1161050 1057745 1214518 975843 908088 877766 1033572 871941 1168792 1085499 916502 808410 1125032 1103956 1037287 1120990 926388 cytidine 5'-monophospho-N-acetylneuraminic acid 1150080 1349982 954013 1458824 921811 1010021 1162424 905870 737483 983200 1632056 1747244 1458528 1575492 1381822 1534562 1946781 1886424 1763250 1770336 2034556 1819139 2093006 2197993 2248316 1997398 2303342 2373053 2526414 1984823 1694803 1930213 2416174 2248956 2102488 1841344 1985254 1863774 1084708 1002173 920038 1025250 908371 1121845 1235343 840699 912839 1182530 1328222 1121644 1191328 965582 cytidine-5'-diphosphoethanolamine 696870 931246 717362 1119858 673153 983598 1018410 700272 721783 863222 1108312 1299600 1090190 1120431 944870 1323026 1322385 1326610 1278804 1195355 1412840 1412293 1510972 1537189 1529360 1100450 1504724 1432059 1431268 1383168 1155634 1437440 1493851 1459123 1462533 1140253 1119742 1326351 952026 945945 836084 1006918 746434 1158693 928885 821252 826731 1032268 1114436 1055637 1116390 900862 erythritol 426477 485581 384333 760772 365902 156277 303879 229830 245153 213105 199437 235213 263572 258989 181152 330136 360378 293212 356692 307188 307974 352901 450303 487253 381726 403470 404700 402660 410464 290116 429192 477805 491700 298855 337817 364985 394244 292737 286784 243044 217966 204532 391599 483765 268942 255808 418231 332324 323472 379210 265126 erythronate 60172408 80197200 61261520 99619288 62636604 32073682 41146372 30975860 31059258 37639480 40540308 44207368 41023600 41453928 32828148 46226344 45876388 48498052 45536944 44204820 47532328 53720096 53395216 53393704 94317904 74037592 92384032 86372000 84467072 75646464 66039028 82810288 100527384 90624592 80542976 65784936 71826760 77188016 65157748 54066868 53915248 63278136 46128824 60583500 66397192 49006040 46715108 64743348 68726144 58354804 66445888 54168064 ethylmalonate 495605 622945 433346 765874 314169 477138 542204 377931 423454 497973 421913 436907 730956 253786 446073 579282 562387 624423 357208 457354 592872 547355 560331 1009404 472836 699985 637258 902399 362840 339874 722135 400922 598579 589673 660795 502690 349615 383149 519547 354456 213934 307071 630753 380995 435322 687119 323941 282827 226893 fructose 2966960 3371051 2467954 5191703 2357332 1820206 1788235 2067295 2191439 2543278 1416790 2167684 1466891 1717417 1121018 1185604 4799833 2202963 1358232 2104085 1774370 2734786 1953658 2254638 2034313 1909379 3181018 2747621 2974010 3215217 2282519 1859025 2456266 3120342 2576980 2099878 2889275 2676313 2303259 2734561 1999287 1880247 1679138 2192647 2690557 1529838 2080042 2524460 2388938 2372328 2105499 2509092 fumarate 24558508 31332570 23658232 34497860 25061304 34025764 34272416 24000080 24751944 31453592 27910760 33410838 30042892 32979224 23290274 30872900 38537272 42666644 32124826 38695940 36891860 40960664 39902056 40914112 47561036 45612016 48021284 46670484 50680888 45394448 39239480 39514620 53117704 52714064 36625840 41507592 44227276 40894600 29751294 30282920 28358876 30165740 25323172 31617622 33927232 24176252 29139320 31073268 32899288 30180616 31591032 31442824 galactitol (dulcitol) 554829 636058 467842 740125 563954 710625 678467 566793 553145 654725 646465 870116 726368 604149 538755 741546 874997 749272 829142 949019 1047151 1047795 1164354 1092771 833777 586741 777423 681653 847477 794927 593024 636072 598354 580399 771033 627801 868655 461321 534319 611496 529071 504840 382416 500555 647969 367372 364911 628691 598558 692327 594101 423466 galactose 1-phosphate 92826 73449 243747 264568 312662 370810 236106 466440 192533 304043 657674 493695 701945 737353 662575 584819 500619 536709 663609 521801 651093 468733 461792 598208 476040 443940 365972 368385 264928 384196 392638 221226 400671 453695 488666 444589 491356 279108 gluconate 1846531 3802281 1872916 3389716 2039998 5908056 6565249 4369044 4835861 3285345 2836229 3388406 1954291 2578422 1793142 2671169 3754680 3057634 2785858 3396429 4181417 4006771 7607941 4230279 2422547 3850831 3379383 2738627 2922550 2464973 2163070 2611037 2426804 3013725 2503467 2207208 2268788 2353267 1044547 1090650 1048113 684301 667495 1159732 1095461 609700 721658 1135376 767113 1194661 1201778 884832 glucosamine-6-phosphate 67144 61741 399872 499455 205175 357474 190565 353751 553952 447616 389136 433526 489286 627693 618380 690449 521619 437172 819152 583298 621835 492863 494640 424297 529414 477514 518737 437676 572715 517493 371180 416611 195848 148240 146841 343622 354821 38581 183888 341522 289822 359008 231402 262317 glucose 14479847 21745400 14435081 19129544 18248608 11606397 9580507 13203349 13793478 12929761 13255849 20514720 13821791 15843424 10268540 8961093 18796056 16394153 15516091 20118348 20245348 24053456 21075556 23761350 15384646 13232812 28719070 22140908 18953332 22533252 17974300 16370188 12841511 22771660 18159072 17810596 19407788 18208732 7995272 13477727 9984583 5061902 6890898 10023699 12767473 3127506 9733051 8484491 7059087 10426595 7226241 9180144 glucose 6-phosphate 1339086 2117058 1781202 1273284 2501032 1839331 2802730 2361029 3011104 2211142 11207366 16502875 6025937 12659883 7129862 10884107 15734621 15052345 8264055 11487460 12671086 17875488 18265500 21288074 17980340 13288259 25936296 14860245 16494292 12564181 14087333 10163247 13998021 13280622 12627313 14056919 17580936 15283011 11715123 13388641 4967643 4169836 4913230 11765499 7921904 2000488 5225976 10581093 7797067 12628851 10784005 7303696 glucuronate 2062175 2526006 1957716 3173325 2341512 1503721 1728872 1385918 1546302 1587339 544488 764452 657584 762467 464374 494604 760850 755474 650955 858881 753052 873473 823059 926872 761852 800611 1031514 882371 749160 690304 619731 581236 787879 849932 547638 807032 806445 657792 414955 427979 339629 415987 286751 227044 517995 486912 484361 355557 410736 394696 243255 431256 glutarate (C5-DC) 3178006 4379290 3227356 4766291 2253211 1887419 2052272 1522349 1331960 2421475 2274250 2955081 3049730 2495078 2389792 1190406 2332709 3338823 2637401 1786947 1716134 3040432 2897388 2341296 4080262 4184921 4335564 3582375 4039888 3959618 2867921 3392732 4063119 4676116 3124620 3028463 3422664 3483113 2672257 2431740 3201738 2660638 2380926 2789448 3345881 2335703 2617879 3788583 3122985 2352556 2792034 2330728 glycerate 21057820 25178756 21819012 33072302 20230402 17164572 20092322 17344862 16611932 20630506 15768180 19851084 17285260 16090900 13301487 6822533 14180976 15837061 15395338 14102094 10696342 15729568 17767964 21590748 18902388 17750762 18937740 19583352 19025530 17928428 15031175 15310715 17375422 22858924 16549116 17838064 17283144 21075096 10593967 9569348 9324444 10855288 7785030 13245014 8892325 10001243 8964689 10699572 11181102 10162694 10046225 10039217 glycylaspartate 4049507 5486090 4039238 6683399 4609421 4188208 4037168 3361185 3021563 3548090 2770131 3583362 2959545 3182457 2215543 3248407 3657189 4362914 3307136 4004027 4189673 4175511 4349088 4257702 5972985 5477138 7744450 6334780 8604107 6723257 5468149 5799853 6033014 8557099 5210147 5817110 6308515 5965509 3446841 4104436 3497269 3053569 3224361 3709259 5502353 2778029 4283187 4305967 4288699 4350243 3982539 4737405 glycylglutamate 1075487 1332767 845926 1492832 948620 828705 863533 684046 601923 882570 621651 791310 567584 762509 510750 731226 897647 893673 738475 799708 922689 983116 1057400 1039417 1138166 997384 1149071 1181285 1222864 1049997 1004679 1071172 1241636 1184427 1088071 920632 1024305 1051398 764978 633917 655877 602118 470882 668796 764188 517610 547661 763026 830401 711140 699289 643502 glycylserine 538561 679436 385671 678830 579542 556699 500011 414533 456681 429493 396201 378756 299085 436271 372434 553609 580494 550783 501405 561988 558648 684032 641732 586038 593278 580361 708504 653916 814754 495576 586777 643444 591026 705229 638764 509310 591491 614702 678211 511601 411213 322972 367236 494236 720881 485582 492429 548835 511960 462582 441724 523734 guanosine 5'-diphospho-fucose 67761 113628 82131 140957 81981 133986 109558 97309 125340 114170 83034 116945 96656 95700 63375 93833 125024 137177 146945 146912 139065 159201 186964 214731 49237 109071 65884 65695 59683 66324 85054 83435 130926 99981 42305 81028 26584 24509 44461 gulonate 32625608 41220392 32281370 55758148 34699684 7715663 10006553 5535016 7244889 8905952 2775373 3136664 3060234 2887785 2426801 3482529 4241014 3623916 3576048 4095911 4160953 3865250 4773313 4451629 2949916 2402564 3297003 3475781 3105902 3441649 2460609 2755834 3433248 2872556 3181015 2637052 2375853 2451254 1719135 1516920 1387015 1475340 1325474 2092622 1779641 1355493 1220789 2052177 2112520 1690475 1667338 1491981 inosine 5'-monophosphate (IMP) 6979335 11685085 7885099 18712480 7062698 13329177 15270317 11100866 10794099 16078993 9856258 9162980 13037544 13295775 6533504 4884576 13108830 9994584 10428836 7371733 14064780 7418856 20249248 22190620 54375 265113 119099 117478 105299 48694 199051 144388 609825 276703 94056 426571 inositol 1-phosphate (I1P) 572693 447576 148212 201538 415929 191866 113504 228219 58264 1515660 508566 925794 723458 519446 1858476 1014823 351069 786244 1757165 133470 1436613 688308 isocitric lactone 236451 284810 205660 269843 350280 190464 184762 304984 261915 232911 367209 277464 470721 408853 266042 229062 175967 415780 403210 501427 404849 435113 380042 330490 290940 285029 275689 689802 454916 217023 260806 365822 396370 403384 419200 274319 438174 392584 273903 322397 472970 497365 398969 500250 351984 lactate 313449632 377980992 283891712 408657856 299358624 341355808 339526720 258010560 250212464 333475360 394238720 456904480 360962144 388754368 323123424 464993504 459674624 522173696 430628448 502468960 453851456 580351104 516168576 546470400 698719424 675399744 747935552 653634688 811152064 594512384 511950816 644466304 769258368 752113984 608121728 577112256 661165504 570320448 607474944 662226816 566184768 560706688 494273696 638643200 691702912 516876096 579950912 672670848 647113344 641337920 612832064 621516544 malate 1856763776 2196746240 1756120832 2220136960 1855619584 2026876544 2105762304 1831015936 1800144640 2220009984 2076901504 1990594688 1955139584 2078499584 1613876224 2235805440 2545817856 2473115392 2260243712 2405853440 2256692736 2462284800 2641581312 2525776384 2598665728 2565843968 2553035520 2722686976 2742962176 2587702528 2290011648 2425019904 2940867840 2757251072 2402215168 2361918464 2457271296 2420959488 1968278272 1914150656 1821160704 1922481024 1577984512 2043642880 2130052864 1659437824 1732274560 2006774144 2168734976 1944373248 1977075072 1807489920 malonate 13571421 14549606 13126037 18883472 10324467 12610199 13541706 12576798 14692874 11124734 11976586 13544392 14039766 12497966 12444720 9735032 14487313 12857431 10810012 11096864 9719279 13054072 12520849 13429726 10861988 12106944 11762771 9934537 12275273 9573031 12137220 9758212 10444418 11841440 9878855 10796599 10293537 14471073 7435800 10271894 8143214 9228656 9310191 10376029 8730360 8689124 10573975 10569258 10073620 10241535 9956978 8858762 maltose 7847562 12256571 7158007 9898487 9141128 1786833 1575496 1534279 1345826 1751801 728883 642651 810172 643557 471272 979569 714322 746624 858818 996998 996154 1307394 1159608 830947 694798 1051956 986707 904883 926615 869094 737776 893801 916925 945234 884027 873782 542725 612546 578930 406804 508948 684397 628717 1311857 663454 503701 642584 541864 mannitol/sorbitol 5852994 6778658 4502826 7597341 3923644 4965729 4491732 3254663 3630031 4922609 5076143 6284739 4626340 4700839 4428953 5577721 7239848 5474277 5572854 5884700 5878442 6482717 6208872 6009663 9912928 8674993 9818164 10002101 11170494 8161909 6365564 8478897 11064371 9838779 9301780 7501777 7814359 8542654 10779926 7637158 7768399 8736974 7792821 9300149 9397323 6889641 7536656 10814648 10631128 8579423 10053260 9582564 mannose 507452 500234 614867 640046 999217 792701 923191 1025863 880281 1525589 2188053 1319846 1966866 1213330 1290023 2044071 2323921 1704338 2505943 2635990 3207691 2517800 2907630 2339899 2125754 3357930 2563911 2645963 2123290 1831563 2134502 2150793 2795177 1899503 2071538 2507439 2017816 1152352 1413509 985377 799687 795008 1336666 1487869 1094918 1108948 752330 1410059 895792 1324630 mannose-6-phosphate 387184 575294 434641 335652 623085 592828 754950 723100 773408 505612 2380973 3693813 1429547 2753555 1553518 2238033 3390554 3350312 1818296 3009524 3167044 4044811 3790244 4751620 4182693 2994239 6185016 3731735 4228794 3462444 3084261 2321238 3450060 3166774 3134964 3153546 3743162 3260183 2586566 3080489 1318478 1060201 1393249 2710663 2192989 572867 1479336 2321378 2011934 2676862 2602491 2041737 methylmalonate (MMA) 3569933 4178577 3618052 5350733 3573450 2580469 2530855 2233762 1854246 2320213 1755576 2239762 1935780 2860659 1417531 2205052 2541191 2709808 2273589 2505622 2639722 3280407 2854037 2654317 3233047 3003101 3457533 2807077 3135378 2603485 2927639 2586140 3202324 4528184 2367443 2400639 2720882 2726346 1823587 2630452 2153204 2234804 1982659 2208881 2534502 1532802 2188557 2683238 2398528 2333547 2448597 2606360 methylphosphate 317930 396399 269203 450464 304284 327601 413419 299600 201827 364694 320964 478614 327851 468146 253142 457199 632965 622903 549820 634222 818974 905948 786956 816437 1076214 962637 1343273 1100011 1275140 936071 827326 1016933 1269458 1187318 840249 995549 1054941 1102572 974983 1330833 908022 828174 999963 1181808 1700794 811923 1356500 1355407 1284262 1556621 1146331 1772615 methylsuccinate 1217246 1452049 985108 1985842 815743 1945490 2352279 1808204 1426410 2180415 2233992 2752288 2229075 1782083 2424782 2292231 2728868 2842307 2445335 2358262 2983969 2795180 2976913 2581094 7428850 5186744 6440573 4749986 6504028 5175455 3604148 6826525 5566738 4982751 7870486 5428322 5136412 5235087 2523382 1397801 1485217 1753234 1665737 2041022 1643489 1776602 1066325 1629749 1747789 2267848 2116247 1177360 myo-inositol 177588272 230539648 172304288 257737840 176194752 211679472 196248896 207286384 169935792 196738336 247225872 283296064 239751664 271012064 229601888 271897120 319947168 367095776 276221120 311698208 318309088 323104736 339048480 337367232 578503104 541597824 699093120 622086016 684427456 581827712 550930432 545417728 591184768 677922944 516011264 547166592 555415360 582376512 534237216 591211520 520428960 516510112 475563040 543446784 664026368 455692544 577345280 597541696 590342720 587840640 571905216 640012544 N-acetyl-glucosamine 1-phosphate 769214 870409 795482 910043 704231 547347 485688 391527 414479 460784 185362 320225 271445 279367 193932 170927 299772 335182 246237 361514 297245 409077 342648 392543 348459 388629 442642 420175 525164 488111 264198 259278 443620 457363 379203 465612 393294 325094 227534 328899 230648 247459 225485 257685 377915 368083 353361 244685 276761 245705 208359 299371 N-acetylalanine 3088175 4061006 2880652 4086101 3152692 3596919 3783210 2808264 2851562 3574287 5079972 6749771 4583709 5229959 4464642 4904753 6120321 7637705 5727656 5659625 6505828 7237553 6871351 8002507 11229344 10318813 11908667 10486483 14093865 8695792 8880781 9613373 9707927 12533319 9174404 9017087 10977590 9989699 10970110 8256479 7816635 6001218 6050174 8791831 10327225 7019929 8028861 8301998 9234006 7613223 8445373 8422747 N-acetylglucosamine 6-phosphate 306248 453006 301603 476113 383535 565984 509629 431000 463968 565840 385571 535716 431592 552187 376640 396108 432628 690744 550428 636174 643470 706210 561076 701801 1157008 1431084 1574613 1548728 1662710 1452646 1081642 1076792 1490252 1357011 1068544 1330047 1485807 1127878 872851 1075204 882701 623992 694566 857474 1191174 659368 1078015 925139 1120644 1099663 828365 1040967 N-formylanthranilic acid 800786 637387 753285 579946 421253 427624 450553 394320 489106 213389 291232 383313 253865 308967 253896 292495 248765 287798 236025 281279 194788 155273 140236 181469 256596 orotate 12231652 15174074 12446158 20369416 11890020 14134078 14671271 10585417 11509557 14125626 5144468 6036225 6229407 6723116 4610863 6926046 6334099 6695305 6497867 9132290 6459020 6455117 8453100 7162899 8278250 6080878 6964872 6093446 6532923 9016983 7456724 9448875 10785886 7196974 6401445 6700828 5728723 7796997 3990355 4421174 4097194 4896452 3365730 4931529 5591907 4136371 4043040 6321916 4355555 6127609 4578904 4228824 orotidine 1377912 1642448 1289142 2070534 1420145 1086425 1461643 997150 938424 1313773 596821 629922 644479 614430 466128 601869 781751 683079 718419 718187 697882 771222 892420 863207 481827 375578 505994 427098 457563 389781 260382 442315 504086 484406 475223 321425 403500 346041 165115 102387 144054 147824 114083 200992 181659 144866 124762 246360 192657 186651 143243 162262 oxalate (ethanedioate) 177495696 197583104 153977408 210822640 147538816 129491712 157396080 144117904 120393872 183463696 105745176 122539456 134547328 150258848 108076312 53083672 127614264 161900192 142144096 129141696 96219744 141033536 156594432 180895840 194809120 186602656 179905312 179146320 189511440 159687120 155365696 136422288 193624192 184943264 166350048 175226096 181131744 187486032 122790320 103376976 108657280 122367480 96465648 128551448 106059056 114448152 112270664 137548800 143261392 117305128 135182064 94507008 pantetheine 71146 155873 100860 127355 157915 284265 189700 198519 211799 158325 524530 572592 272457 611279 271687 1006154 797861 814264 541709 784212 1173497 1008421 913652 1014365 1193285 1081531 1492048 1114609 1550442 954680 816590 1062499 1114219 1272489 933609 1143669 1185028 1094158 826857 1000590 709075 543252 610759 824526 1332268 494097 789618 851362 884653 1107911 815824 1085231 pimelate (C7-DC) 284082 352144 233190 707470 202481 139884 212929 157616 207386 211436 235638 282073 271315 197062 305772 227313 185434 154770 213143 234626 218917 322268 333225 305275 246657 417121 143815 408743 297504 440841 238625 179800 355418 285910 378542 427901 344000 319732 370251 379124 276164 298250 357273 255033 269137 282199 pyridoxate 92696 87843 109876 167672 137220 109370 113951 62076 109498 152339 80222 115910 81615 181479 100184 64481 97424 162997 121417 62696 50398 pyruvate 757108 794789 697640 1194115 666852 1000825 1041622 766298 853065 1032162 3201125 3321180 3529787 3134136 2273072 2462319 3569576 3927118 3469984 3368072 3424244 4492446 4093104 4216890 4928034 4088437 4936933 5004749 5558959 4610536 3901577 4674907 5456066 5497715 4347500 3618232 4455146 4223753 2799933 2862459 2679703 2805967 2380786 3107140 2919759 2422779 2344433 3572735 3756846 3144875 3154377 2990489 ribitol 318120 358459 299285 475382 286137 334717 314954 260075 156744 303640 197738 283473 180900 183307 137692 211343 257532 309158 319485 328900 333405 357861 343356 417285 532870 475267 437957 432950 525703 500607 363649 422775 581272 492567 379176 348500 433171 386282 1338988 249448 256226 312476 172829 1259170 304528 911397 235641 264731 292117 1216027 1228833 1166643 ribonate 7585920 10371723 8497278 14291374 8261417 4096152 5035332 4100859 3609361 4883252 4489103 4450697 4567893 4457807 3522901 3846902 4414245 5145684 4374318 5613679 4971187 5607696 5539074 6556151 8453156 6427463 8521520 7462109 7921133 6997702 6405783 7422227 8162896 7038707 7478108 6496726 6431060 7268872 7895319 5122975 4211763 4249549 3132319 7691245 5323567 5137098 3894888 4627600 5302008 6543027 6072523 5457299 ribose 5279755 7617531 5173109 8238480 5931244 7407410 6985384 5237310 5295559 6027690 4645700 6217648 4938111 5263034 4916775 4406903 4497768 5980003 5122019 5198272 4605447 5758938 5704028 6357656 9560744 9217652 9681507 9795371 9189140 10127887 7773477 8395893 9486885 10425139 7805932 10936278 9259608 7559930 4950679 4403967 4725925 5652411 4468609 5726924 5510790 5942577 5488408 4415911 4997857 4821863 5186699 5121909 ribose 1-phosphate 7234072 6172129 5690769 7954751 6896878 5408327 6614194 3987963 4941117 4961513 1864419 2382728 1274897 1104548 3744104 1842542 1363551 1144795 1056022 1032932 1025384 1041286 1156951 1902682 6506080 4209622 5349796 5785654 3904381 6250042 4852109 4403495 5076006 6566945 6481324 6547532 4820214 4983674 5583321 3984895 4215161 7501149 4842767 7664944 4497489 10508114 5186202 5616366 6808527 3773324 5198601 3734059 ribose 5-phosphate 194426 1853806 1542235 2410423 3189759 1788475 2339289 2123246 2273603 3208280 2708039 2680561 3306893 3148370 3673604 2446279 3938390 3826935 3083881 3111779 3766068 2680932 1748961 3175367 3632158 1888338 4443062 2745354 3564408 3618232 3145497 2666644 3285175 792665 2630830 1500157 2579438 1824161 651213 2877546 2871589 3039913 1718249 2117485 ribulonate/xylulonate 5146962 6187459 4592023 8284932 4378013 4574537 5852920 4624907 4373579 5314486 5340742 6530337 5447758 6390636 3705570 5241439 5242228 7254080 5690943 7259350 6051544 8263815 7392587 9060318 9862252 8303358 10274783 8784664 10997295 8907663 7110847 7732697 9758693 11248039 10016121 8723289 8821129 9902576 4827649 5193663 4546812 4469794 3743096 5745564 6036499 3845979 4849841 6215845 6565618 6125375 5278948 6562241 ribulose 5-phosphate 78492 201736 117269 114596 258266 136708 225132 209560 267478 435686 810460 689545 723179 369525 363023 584809 1217639 873722 875249 864477 1371467 635161 1328732 559079 664118 1180598 1006143 1253370 1240651 655589 1080343 663603 958522 718773 650954 764212 759500 372159 1150174 638747 399872 588921 294145 883381 213061 477474 438172 629520 869448 306783 825199 ribulose/xylulose 92592 167989 122017 209072 200027 392229 567713 487955 491682 249169 500644 703206 754386 474010 950905 589250 846836 804723 803667 702573 732734 892448 857918 762153 727613 633403 850089 795046 1084880 615538 462378 858308 821935 294988 344577 261224 282962 193939 204402 483670 216380 413560 358966 470459 271935 157276 salicylate 575991 956464 630395 690108 591970 302889 671574 432768 489585 490899 373955 426818 321393 535249 375372 189554 422651 465263 832923 663738 556490 717362 643208 635673 596999 775826 622914 458045 808557 588742 378869 477043 402885 607155 511660 563980 457274 314393 349261 512781 552418 350060 sedoheptulose 455049 734877 429249 685753 608223 659234 723774 509601 848361 1336253 739410 1131526 436140 1055436 1465928 2015166 1184887 1952733 1947495 2240119 1738653 1662889 1307659 1541426 2252517 1875717 1935214 1485918 1337155 1406296 1549145 1657764 1325974 1383279 1760382 985127 771252 1008956 593113 480242 778474 972023 715456 600090 969226 1088059 580940 779962 serylglycine 743157 901835 657558 1002789 789887 1109386 906934 796194 775694 835670 1227144 1397160 1034773 1336362 1003151 1549033 1911096 1680169 1543623 1682692 1764448 1802927 2055807 1783065 1815287 1710549 1829661 1856936 1996774 1520730 1607014 1930156 1988206 1818864 1761414 1480193 1680778 1705903 1757213 1644625 1398702 1059502 1132763 1650473 1858799 1117040 1415690 1554208 1768826 1488205 1519110 1692756 threonate 206848032 295361696 190108096 376289792 209985184 250847744 322653280 242591184 199683536 269894304 347357536 416799744 258226512 354773600 287459712 122802360 406628736 375601344 398992224 362353312 295885536 361232480 477323136 399974912 324474272 306781088 259586272 312584672 281631840 252449792 260500160 244165120 291507552 270951936 305684896 251387584 253349296 313615424 146738048 112479088 144681136 164253744 119854816 144924864 103919048 128218368 120115016 148805856 179819344 136725744 166636208 110003856 UDP-galactose 1307908 1539509 1178275 1666015 1385304 1314232 1432213 1084031 1136223 1312786 499306 410681 767689 512776 525735 599594 548131 529945 533582 462828 431448 304812 593186 520257 311824 276918 131615 314124 235728 373167 251777 291334 356453 396622 298982 435143 169067 285688 162568 161358 291398 253917 161823 220394 303563 253619 105679 242838 125984 262908 151100 UDP-glucose 3451650 3987278 3622714 4525414 3823515 3623961 3085464 2668878 2672193 3202541 539107 358632 1199202 550659 788323 389756 502301 401342 506760 373979 333649 276465 565656 537707 326134 346156 214306 300975 358464 511164 260707 381791 348174 559920 406908 696388 278393 286571 253131 320139 353722 514879 335498 585866 292318 371228 158831 274383 193475 326387 392660 UDP-N-acetylglucosamine/galactosamine 32121974 38050480 28779880 46058472 29484200 28329464 33467248 24668100 23715452 30199654 18230500 20178776 18268552 17895522 14321654 17121624 22478656 21273856 20226192 18782886 21442480 21684316 24857060 25162428 15706941 11006378 16411343 14922900 15430937 14485885 12562414 15495252 15805735 18271608 15465291 12557184 12159144 14088388 6047087 5168302 5595812 6593532 5925395 6507445 6699461 5345149 5586243 5983276 6911186 6522716 7305939 5296776 uracil 9077465 11346582 8688290 13481294 8688874 13071503 13968483 9639443 9202573 13461243 21111568 25647156 20838850 26776480 15519185 20626608 27064648 33851296 26310230 32931378 31066550 35313500 32624760 32962672 43847788 39960000 47331168 41968944 49736368 36228104 32222250 38158304 50508536 44587876 32148930 35088664 43615636 39067840 28474232 28901702 22648494 22814644 20628354 25099722 32217208 19861212 20278432 30448954 31376996 31141808 27974078 28630764 xylulose 5-phosphate 71099 169194 261433 206815 472834 209141 209955 314785 263406 628063 588447 1087800 1207738 386579 468645 1011472 1252124 655776 1588768 1024693 931601 1090498 1266822 891102 582947 1256398 906910 1870761 1549482 699884 869227 896467 1867145 725238 906638 1307568 853541 687636 931331 551988 376098 792616 702926 1776653 183635 890730 680476 657736 776499 731488 1423306 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RI MASS CAS PUBCHEM CHEMSPIDER KEGG HMDB_ID 2-aminoadipate 3500 160.06153 542-32-5;1118-90-7 469 456 C00956 HMDB00510 2-hydroxyadipate 3000 161.04554 18294-85-4 193530 167943 C02360 HMDB00321 2-hydroxybutyrate/2-hydroxyisobutyrate 1258 103.04006 2-hydroxyglutarate 3352.8 147.02989 40951-21-1 43 42 C02630 HMDB00606 2-hydroxylignocerate 710 383.35307 102430 92507 C17873 HMDB39540 3-hydroxy-2-ethylpropionate 1443.3 117.05571 4374-62-3 188979 164207 HMDB00396 3-hydroxy-3-methylglutarate 2850 161.04555 503-49-1 1662 4573695 C03761 HMDB00355 3-hydroxyadipate 3131 161.04554 151913 133894 HMDB00345 3-hydroxybutyrate (BHBA) 1444 103.04007 625-72-9 441 428 C01089 HMDB00357 3-hydroxyisobutyrate 1619 103.04007 2068-83-9 87 10140307 C06001 HMDB00336 3-methyl-2-oxobutyrate 911 115.04006 3715-29-5 49 48 C00141 HMDB00019 3-methylglutaconate 2700 99.04518 5746-90-7 1551553 1267861 HMDB00522 3-methylglutarate/2-methylglutarate 2832 145.05063 11781 HMDB00752 3-sulfo-L-alanine 2890 167.99722 498-40-8 72886 65718 C00506 HMDB02757 acetylphosphate 4013.9 138.98018 94249-01-1 186 181 C00227 HMDB01494 adipate (C6-DC) 3000 145.05063 124-04-9 196 191 C06104 HMDB00448 allantoin 1672 157.03671 97-59-6 204 199 C02350 HMDB00462 allo-threonine 2511.1 118.05096 28954-12-3 99289 89699 C05519 HMDB04041 alpha-hydroxyisovalerate 1052 117.05571 600-37-3 99823 90190 HMDB00407 alpha-ketoglutaramate 1916 144.03023 18465-19-5 alpha-ketoglutarate 2700 145.01425 305-72-6;328-50-7;22202-68-2 51 50 C00026 HMDB00208 arabinose 1804.5 195.05103 28697-53-2 66308 59687 C00216 HMDB00646 arabitol/xylitol 1932.4 151.0612 6912 C01904 arabonate/xylonate 2700 165.04046 azelate (C9-DC) 2520 187.09758 123-99-9 2266 2179 C08261 HMDB00784 beta-hydroxyisovalerate 1149.8 117.05572 625-08-1 69362 62571 HMDB00754 chiro-inositol 3191.2 225.06159 643-12-9 10254647 C19891 HMDB34220 cyano-alanine 1516 113.03565 6232-19-5 13538 12950 C02512 cytidine 2',3'-cyclic monophosphate 2368 304.03401 15718-51-1 417654 369711 C02354 HMDB11691 cytidine 5'-diphosphocholine 4200 533.10553 33818-15-4 13804 21531769 C00307 HMDB01413 cytidine 5'-monophospho-N-acetylneuraminic acid 3900 613.13999 3063-71-6 448209 C00128 HMDB01176 cytidine-5'-diphosphoethanolamine 4210 445.0531 72842-05-8 123727 287 C00570 HMDB01564 erythritol 1491 167.05611 149-32-6 222285 13835932 C00503 HMDB02994 erythronate 2186 135.02989 88759-55-1 2781043 2061231 HMDB00613 ethylmalonate 2785 131.03498 601-75-2 11756 11263 HMDB00622 fructose 2065 225.06159 57-48-7 5984 5764 C00095 HMDB00660 fumarate 3084 115.00368 100-17-8 444972 10197150 C00122 HMDB00134 galactitol (dulcitol) 2360 181.07176 608-66-2 11850 11357 C01697 HMDB00107 galactose 1-phosphate 4552 259.02244 19046-60-7 123912 C00446 HMDB00645 gluconate 2922 195.05102 527-07-1 10690 10240 C00257 HMDB00625 glucosamine-6-phosphate 4521.5 258.03843 3616-42-0 439217 8013767 C00352 HMDB01254 glucose 2342 179.05611 50-99-7 79025 71358 C00031 HMDB00122 glucose 6-phosphate 4537 259.02244 103192-55-8 5958 19952394 C00668 HMDB01401 glucuronate 3233.3 193.03537 207300-70-7 444791 58552 C00191 HMDB00127 glutarate (C5-DC) 2900 131.03498 110-94-1 743 3618533 C00489 HMDB00661 glycerate 2070.4 105.01933 600-19-1 752 732 C00258 HMDB00139 glycylaspartate 3573 189.05169 12/5/85 273261 240419 HMDB28837 glycylglutamate 3454 203.06734 7412-78-4 99278 89688 HMDB28840 glycylserine 2557 161.05678 7361-43-5 73086 65873 HMDB28850 guanosine 5'-diphospho-fucose 4225 588.07497 15839-70-0 21402997 gulonate 2750 195.05102 20246-53-1 9794176 7969943 C00257 HMDB03290 inosine 5'-monophosphate (IMP) 4267.7 347.03982 4691-65-0 8582 5482599 C00130 HMDB00175 inositol 1-phosphate (I1P) 4785 259.02244 573-35-3;106032-59-1 440194 17215924 C01177 HMDB00213 isocitric lactone 2970 173.00916 4702-32-3 98259 88729 lactate 1468.8 89.02442 79-33-4 612 592 C00186 HMDB00190 malate 3343.1 133.01425 6915-15-7 525 510 C00149 HMDB00156 malonate 3447 103.00368 141-82-2;26522-22-85-0 867 844 C00383 HMDB00691 maltose 3329.4 387.11442 6363-53-7 10991489 388469 C00208 HMDB00163 mannitol/sorbitol 2320 181.07176 5780 440 C00794 HMDB00247 mannose 2200 225.06159 3458-28-4 18950 141983 C00159 HMDB00169 mannose-6-phosphate 4510 259.02244 70442-25-0;104872-94-8 439198 19969422 C00275 HMDB01078 methylmalonate (MMA) 3078.4 117.01933 516-05-2 487 473 C02170 HMDB00202 methylphosphate 3760.1 110.98527 7023-27-0 13130 12578 HMDB61711 methylsuccinate 2800 131.03498 498-21-5 10349 9922 HMDB01844 myo-inositol 3506.3 225.06159 87-89-8 892 10239179 C00137 HMDB00211 N-acetyl-glucosamine 1-phosphate 4052 300.04899 31281-59-1 440364 389323 C04256 HMDB01367 N-acetylalanine 1564.8 130.05096 97-69-8 88064 79449 C02847 HMDB00766 N-acetylglucosamine 6-phosphate 4114 300.04899 102029-88-9 439219 8216065 C00357 HMDB02817 N-formylanthranilic acid 900 164.03531 3342-77-6 101399 91624 C05653 HMDB04089 orotate 1638.1 155.00983 50887-69-9 967 942 C00295 HMDB00226 orotidine 2250 287.05209 314-50-1 92751 83729 HMDB00788 oxalate (ethanedioate) 3803 88.98803 144-62-7 971 946 C00209 HMDB02329 pantetheine 927 277.12275 496-65-1 439322 388453 C00831 pimelate (C7-DC) 2745 159.06628 111-16-0 385 376 C02656 HMDB00857 pyridoxate 846 182.04588 82-82-6 6723 6467 C00847 HMDB00017 pyruvate 2650 175.02481 127-17-3 1060 96901 C00022 HMDB00243 ribitol 1789.6 151.06119 488-81-3 6912 10254628 C00474 HMDB00508 ribonate 2425 165.04046 8/3/36 5460677 4574162 C01685 HMDB00867 ribose 1508.2 195.05103 50-69-1 5779 4470639 C00121 HMDB00283 ribose 1-phosphate 4025 229.01188 50-99-7;58459-37-3 439236 388373 C00620 HMDB01489 ribose 5-phosphate 4193 229.01188 18265-46-8;108321-05-7 394672 C00117 HMDB01548 ribulonate/xylulonate 2350 165.04046 ribulose 5-phosphate 3922 229.01187 18265-46-8;108321-99-9 439184 388327 C00199 HMDB00618 ribulose/xylulose 1400 195.05102 5289590 salicylate 802 137.02422 69-72-7 338 331 C00805 HMDB01895 sedoheptulose 2255 209.06667 3019-74-7 5459879 4573620 HMDB03219 serylglycine 2450 161.05678 687-63-8 136488 120257 HMDB29039 threonate 2384 135.02989 70753-61-6 151152 133224 C01620 HMDB00943 UDP-galactose 4000 565.04774 2956-16-3;91183-98-1;137868-52-1 18068 17069 C00052 HMDB00302 UDP-glucose 3950 565.04775 117756-22-6 8629 8308 C00029 HMDB00286 UDP-N-acetylglucosamine/galactosamine 3665 606.07429 uracil 1089.7 111.02 66-22-8 1174 1141 C00106 HMDB00300 xylulose 5-phosphate 3955 229.01187 105931-44-0 439190 388330 C00231 HMDB00868 METABOLITES_END #END