#METABOLOMICS WORKBENCH gangliulab_20241112_070356 DATATRACK_ID:5364 STUDY_ID:ST003580 ANALYSIS_ID:AN005882 PROJECT_ID:PR002210 VERSION 1 CREATED_ON November 12, 2024, 1:01 pm #PROJECT PR:PROJECT_TITLE Metabolomic profiling of normal and fibrotic mouse lungs PR:PROJECT_TYPE MS quantitative analysis PR:PROJECT_SUMMARY Idiopathic pulmonary fibrosis (IPF) is a devastating interstitial lung disease PR:PROJECT_SUMMARY with unclear etiology and limited efficacious treatments. Dysregulated cellular PR:PROJECT_SUMMARY metabolism has been shown to participate in several pathologic processes, PR:PROJECT_SUMMARY however, its role in the pathogenesis of pulmonary fibrosis remains largely PR:PROJECT_SUMMARY unknown. In this study, we used mouse model of bleomycin-induced lung fibrosis PR:PROJECT_SUMMARY and global metabolomics to examine the metabolites differences in control mouse PR:PROJECT_SUMMARY lungs and fibrotic mouse lungs. This metabolomic profiling provides further PR:PROJECT_SUMMARY insights into the pathogenesis of pulmonary injury and fibrosis. PR:INSTITUTE University of Alabama, Birmingham PR:DEPARTMENT Medicine PR:LABORATORY Gang Liu Laboratory PR:LAST_NAME Cui PR:FIRST_NAME Huachun PR:ADDRESS BMR2 274, 901 19th St S, Birmingham, AL 35294 PR:EMAIL hcui@uab.edu PR:PHONE 205-975-8931 #STUDY ST:STUDY_TITLE Metabolomic profiling of normal and fibrotic mouse lungs ST:STUDY_TYPE MS quantitative analysis ST:STUDY_SUMMARY C57BL/6 wild-type (8-10-week old) mice were i.t. injected with saline or ST:STUDY_SUMMARY bleomycin. 1 to 4 weeks after injection, bronchoalveolar lavage fluid (BALF) was ST:STUDY_SUMMARY collected with a saline solution. The BALFs samples were processed for ST:STUDY_SUMMARY untargeted metabolomics. ST:INSTITUTE University of Alabama, Birmingham ST:DEPARTMENT Medicine ST:LABORATORY Gang Liu Laboratory ST:LAST_NAME Cui ST:FIRST_NAME Huachun ST:ADDRESS BMR2 274, 901 19th St S, Birmingham, AL 35294 ST:EMAIL hcui@uab.edu ST:PHONE 205-975-8931 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 24 ST:NUM_MALES 24 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/6 SU:AGE_OR_AGE_RANGE 8-10 weeks SU:GENDER Male #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 UABI-00789 BALF-Control-1 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00790 BALF-Control-2 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00791 BALF-Control-3 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00792 BALF-Control-4 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00793 BALF-Control-5 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00794 BALF-Control-6 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00795 BALF-BLM-1w-1 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00796 BALF-BLM-1w-2 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00797 BALF-BLM-1w-3 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00798 BALF-BLM-1w-4 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00799 BALF-BLM-1w-5 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00800 BALF-BLM-1w-6 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00801 BALF-BLM-2w-1 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00802 BALF-BLM-2w-2 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00803 BALF-BLM-2w-3 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00804 BALF-BLM-2w-4 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00805 BALF-BLM-2w-5 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00806 BALF-BLM-2w-6 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00807 BALF-BLM-4w-1 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week SUBJECT_SAMPLE_FACTORS UABI-00808 BALF-BLM-4w-2 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week SUBJECT_SAMPLE_FACTORS UABI-00809 BALF-BLM-4w-3 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week SUBJECT_SAMPLE_FACTORS UABI-00810 BALF-BLM-4w-4 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week SUBJECT_SAMPLE_FACTORS UABI-00811 BALF-BLM-4w-5 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week SUBJECT_SAMPLE_FACTORS UABI-00812 BALF-BLM-4w-6 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week #COLLECTION CO:COLLECTION_SUMMARY Mouse bronchoalveolar lavage fluid (BALF) was collected with 1.2 mL saline CO:SAMPLE_TYPE Lung CO:COLLECTION_METHOD bronchoalveolar lavage CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Bronchoalveolar lavage fluids were collected from saline or bleomycin injured TR:TREATMENT_SUMMARY mouse lungs #SAMPLEPREP SP:SAMPLEPREP_SUMMARY BALFs were collected with 1.2 mL saline. Samples were centrifuged at 500 x g to SP:SAMPLEPREP_SUMMARY deplete cells and debris, flash frozen and stored at -80°C until processed. 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. SP:PROCESSING_STORAGE_CONDITIONS -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY HILIC (LC/MS Polar) CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters ACQUITY UPLC BEH Amide (150 x 2.1mm,1.7μm) CH:SOLVENT_A NA CH:SOLVENT_B NA CH:FLOW_GRADIENT Water and acetonitrile with 10mM Ammonium Formate, pH 10.8 CH:FLOW_RATE 0.60 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 ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Metabolon (LC/MS Polar) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples BALF-Control-1 BALF-Control-2 BALF-Control-3 BALF-Control-4 BALF-Control-5 BALF-Control-6 BALF-BLM-1w-1 BALF-BLM-1w-2 BALF-BLM-1w-3 BALF-BLM-1w-4 BALF-BLM-1w-5 BALF-BLM-1w-6 BALF-BLM-2w-1 BALF-BLM-2w-2 BALF-BLM-2w-3 BALF-BLM-2w-4 BALF-BLM-2w-5 BALF-BLM-2w-6 BALF-BLM-4w-1 BALF-BLM-4w-2 BALF-BLM-4w-3 BALF-BLM-4w-4 BALF-BLM-4w-5 BALF-BLM-4w-6 Factors Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week 2-oxoadipate 337742 308118 258702 242567 208956 186749 306978 342916 427666 371654 292983 371502 336025 349696 370584 348364 249068 296987 167385 189164 298918 219072 299780 199194 alpha-ketoglutarate 4659098 3758491 2778841 3136559 2659931 2331761 9205363 14932463 10081766 9604726 10512112 9058269 8117746 8855271 8602868 9533072 5411240 9412076 3835922 3823174 5827305 4114203 6582361 2814187 3-hydroxyisobutyrate 242125 271116 211023 113787 160248 1190982 538965 873168 1134214 436941 520059 399586 332090 270532 514183 786726 429829 213394 194059 226487 132825 262019 3-hydroxy-3-methylglutarate 820704 790211 482706 605650 635243 737402 2609317 1724817 2026630 2158101 1800647 1803816 1079497 1083375 1159672 1272949 1304013 1526973 786098 764068 1022107 710440 1437110 731719 succinate 18472682 27626966 12274396 15513953 15391735 16386084 33715305 36688415 20776006 32397817 41556103 41160933 25279527 31229290 32464922 29830397 15267468 34995761 16815380 14410553 26126495 17906854 28697893 15691518 3-hydroxybutyrate (BHBA) 656257 1439960 478365 670367 717074 800628 16091083 4827014 13742100 10416981 7906836 4631596 959687 906498 849496 1562100 7886337 5019667 157367 910079 780930 1054506 3099837 1332945 fumarate 733287 836533 408297 414308 630723 563653 1137998 1775749 938859 1229168 1214058 1576098 1346700 1439276 1163876 1804788 815218 1208428 665109 497122 889476 791103 1013504 428635 glutarate (C5-DC) 362334 228764 304576 176525 150154 153270 233266 343005 270802 279981 235040 337258 239597 214515 314442 254658 172117 358509 198831 330971 200294 332850 210573 hypotaurine 149859 88646 55087 100052 59740 31157 38156 33375 53139 93971 myo-inositol 1401896 1404287 1000316 691520 1627435 1644936 2965482 740678 2398023 829870 1452601 1344880 618821 630553 2499069 1346849 4548985 947787 1889536 1585779 558374 1170782 2798072 1020891 methylmalonate (MMA) 2566528 1805908 2956882 1440652 1630682 2121598 2927616 2260076 2979670 1677604 2099661 2064656 2307647 2256207 2632496 2362086 2875905 2196539 2746122 2855972 2191669 1589013 2289866 2518900 orotate 1254392 1202536 754320 829534 803204 814101 2427666 2302068 2668244 2359082 2322955 2230260 1550491 2101933 1735907 2599054 2756185 1738440 1207812 1075532 1347770 760061 1976568 936361 lactate 33074583 34273274 23284797 17942128 20938728 20505470 90636238 85118447 86740626 88032900 82438111 75887510 69259959 78239921 89528627 85355071 64087913 77513846 1139368 39269754 60635472 31553050 71236676 24193668 salicylate 129307 181715 165708 197178 223104 267612 534931 482589 396498 399084 216762 240310 337305 489014 174875 221470 186863 glucose 69302280 83230812 61584177 54674564 54100438 60755400 186588009 116438051 213117205 198200349 225931860 203227693 154263466 143065599 168590309 177749296 210909656 199385560 94069670 95739963 114645989 55169752 154894333 94752339 mannose 196059 295834 201146 167956 153523 163551 858172 433185 1237872 904034 977711 771646 307973 380388 546491 570875 1260276 874555 300617 345053 337242 142991 608070 342862 pyruvate 798670 831958 419582 381997 552798 549312 1518862 891115 1681953 1390483 1197564 1064418 1013146 1023428 1053845 1055717 1040846 1063861 863968 778447 701677 592688 852797 441250 fructose 66602 41530 34182 125250 98099 199754 122875 159173 134900 116367 86482 121241 155738 240464 147037 108569 40098 105314 68510 maltose 677184 690785 691712 860899 695309 688484 702356 732220 663533 799495 746379 841790 729510 785574 712023 553888 677067 684980 667661 769371 687551 752800 851316 668265 allantoin 3934356 3033627 2481977 2201966 2058400 3044503 5665181 5280278 7511598 6443766 5704647 8521338 6609879 5796638 5795233 9085813 8161562 6493270 3883995 3394152 4171162 1953601 6564578 2922572 xanthine 1298506 8769829 1832535 2189275 4293583 4071403 2417365 6829655 281612 344101 247262 4214267 751831 5473155 5217944 398372 279832 7322175 1875963 748872 3944810 1398838 599928 400030 5-oxoproline 4163400 4520241 1614163 3111176 3197288 3906926 9515670 12603381 10516280 11223759 11862483 15685878 8375577 8811910 6277825 10669779 12973099 9822583 4523770 3342969 5146308 3612743 7866272 3788607 glycerate 8070628 6302777 5538335 5627537 5804396 7183349 5010028 4053407 4644897 4565670 4243421 5059610 5405693 4429023 5598474 5508242 3940401 6085055 5260752 4739370 5583044 4530930 4662408 6092447 N-acetylalanine 138676 181983 197888 275349 226348 224225 222669 311294 183417 206134 191600 295732 207660 173807 151941 130518 266961 123638 beta-hydroxyisovalerate 173730 120588 351702 90821 135568 224788 214570 289517 180749 129033 296932 192243 189628 140086 203286 207938 104351 140587 266041 200800 1-palmitoyl-2-linoleoyl-GPG (16:0/18:2) 4950323 3870766 4740859 3849829 3737401 4910094 5405598 3293097 6085106 4684953 5191575 3930387 4434927 4109458 4765216 4601142 3085348 5992418 6303691 5915104 6614295 6768707 5397164 7165374 ethylmalonate 337497 697310 211240 171171 305526 145879 1169964 944942 1133085 1188058 906007 1039278 427814 545528 598902 660313 1200986 1035244 242069 294234 311069 232827 860155 263345 glucuronate 327631 338567 200392 174509 224296 202838 787103 520650 868918 721810 686631 744468 479454 538192 546850 764115 813214 703259 399146 361587 400376 190538 594679 242824 1-stearoyl-2-arachidonoyl-GPI (18:0/20:4) 261464 346355 273285 217111 301485 317101 899943 578713 1119339 828645 838951 799417 1036693 1071236 1032221 1328509 1180010 1276123 917178 861783 864257 592014 1251666 720560 1,2-dipalmitoyl-GPG (16:0/16:0) 2891616 2515442 3008712 2678962 2445548 2987039 2678545 1506577 2909918 2497341 2580804 2247145 2719266 2243090 3084188 2507748 1777939 3772634 3927303 3561723 3824925 3626861 3127998 4230552 N-acetylaspartate (NAA) 561712 1827009 120720 429099 4478458 1325376 578895 1125906 416635 407420 401551 875854 718852 726409 481487 547973 542612 1683070 1689508 433545 749952 323684 556453 395092 cysteine s-sulfate 517567 1075771 333423 419561 519671 384522 248035 229149 180368 240331 127282 283969 57501 120995 90256 318399 212045 31689 3-methyl-2-oxobutyrate 167736 150030 103956 148910 566510 305494 557215 494707 337267 410013 371378 312695 241194 258945 704562 340871 195202 132072 131998 199081 220620 206135 threonate 42969457 32381631 19543640 21630128 24176393 30263283 30702975 21925228 26965003 24586781 23152954 27642606 27134844 24308035 31701786 33368250 25228090 36610407 25333801 25017049 25546254 18262631 26199238 27433416 galactonate 31794 310288 204636 270171 145506 196904 160183 207372 160899 221785 129092 198566 149171 208894 pyridoxate 85528 105148 120512 146628 123605 165373 171333 120013 203342 155232 195928 115293 108270 185153 208996 107221 alpha-hydroxyisovalerate 1035707 1096574 851334 676804 728335 701577 3733457 2211381 4173382 3441056 3312732 3081627 2387999 2695541 2382418 3688646 4853430 2808741 1238391 1451885 1487640 755417 2223244 810819 erythronate* 3105594 2765065 1648215 1886435 1989774 2484392 4422765 3305904 4967418 4813128 4464023 4821838 4664552 5640778 5513114 7287682 5604230 6807326 3135471 2522918 3672141 1741321 5247273 2256007 gulonate* 980121 1125102 848704 594623 617144 689430 1835996 705220 1595214 2045448 1070281 1442082 1014147 739671 1330537 1172069 1094345 1579466 1238076 1045516 1247167 498213 1376125 872836 cholesterol sulfate 74115 60986 96750 70112 76578 83632 177885 149350 259062 190538 237982 209147 271072 221460 243769 303653 274268 293357 183982 220287 213869 223888 278851 149720 3,4-dihydroxybutyrate 132147 139441 255255 259601 244337 322575 199735 374581 332437 299727 217664 405891 384816 343082 123011 227278 229012 137598 mannitol/sorbitol 100661 33297 79674 141120 234531 186641 126554 143821 250256 100060 176983 132641 332828 232870 145225 72994 86062 73648 253385 107569 N-acetylserine 822779 652739 495520 495918 504853 654641 1209018 1252994 1322308 1134549 1054800 1591918 1091557 1158178 1195168 1483263 1261141 1248860 845503 640471 824243 511622 1156938 640838 1-palmitoyl-2-linoleoyl-GPE (16:0/18:2) 463078 354182 420264 420817 341904 416228 447196 332135 590373 459605 479950 376994 415003 436733 477637 628632 462068 586695 502111 508902 537926 510459 393429 629242 2S,3R-dihydroxybutyrate 431929 892769 402268 552599 340517 439241 2469681 1002863 2155752 1676866 1974149 1983332 1001905 1077329 946077 999091 1935174 1176666 867069 377487 866387 400150 1138273 624491 2R,3R-dihydroxybutyrate 491594 1035348 273410 297717 279454 318754 1909448 1225430 2047389 1878450 2085758 1694684 1147150 1209674 1132574 1595451 2072393 1273640 812377 844733 856699 292604 1371539 410769 alpha-ketoglutaramate* 297964 194667 105528 93419 93989 139704 266615 413757 373666 280601 321259 326016 345497 390814 290613 500553 291359 242210 206467 203645 275774 165200 286534 159689 2-O-methylascorbic acid 485936 388392 225556 220869 302396 254089 431862 331191 411719 376633 345941 400921 401844 383439 381003 428017 431675 593028 324112 293864 349715 152822 518093 274692 imidazole propionate 83751 60390 113458 54932 165088 47974 115520 117495 147825 85729 193230 47191 62167 91276 72442 122122 28074 mannonate* 65440 34207 143979 56899 104583 92312 80249 149574 83230 77053 80286 69288 181155 129777 42077 38933 111276 37166 3-hydroxyadipate 200177 139846 1805225 293526 130546 176634 160910 243480 134046 139864 172491 269611 120544 77867 191135 107168 N-formylanthranilic acid 366880 343113 227547 142129 274191 428452 315559 468419 278566 338012 171349 261028 387281 150968 sphingomyelin (d18:1/24:1, d18:2/24:0)* 123105 47728 121165 99961 128673 136186 80239 85964 132889 170061 150881 83899 83175 78174 74153 35076 103190 arabitol/xylitol 28767 46814 57583 46005 35581 72218 45366 54447 41218 68107 25020 52768 29626 42486 2-hydroxybutyrate/2-hydroxyisobutyrate 602128 560337 502931 517043 369842 884332 2291300 1257922 2264720 1602289 1222581 1526211 1183329 769392 929817 1035885 2276677 1164943 631890 638194 599685 372604 962738 538989 perfluorooctanesulfonate (PFOS) 68491 41841 38021 35700 56895 215522 249686 304182 302868 261978 283706 241375 234764 211899 385788 355229 287061 146201 199605 193197 159418 214794 140161 ascorbic acid 3-sulfate* 577745 727989 314415 333324 434791 442886 2779759 1676697 1911831 2305914 2682758 2530146 1758767 1788653 1565966 2546836 3184586 1815091 852010 885634 762995 531673 2834942 675246 2,6-dihydroxybenzoic acid 352416 259406 212232 209527 172959 209029 554882 2137761 1651626 971225 763354 771969 3217504 3823881 2898575 2796722 494558 3058295 1774126 2146163 2488621 1319159 1730039 968655 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID PUBCHEM ID 2-oxoadipate C00322 71 alpha-ketoglutarate C00026 51 3-hydroxyisobutyrate C01188,C06001 11966314 3-hydroxy-3-methylglutarate C03761 1662,5459993 succinate C00042 1110 3-hydroxybutyrate (BHBA) C03197,C01089 94318,441,92135 fumarate C00122 444972 glutarate (C5-DC) C00489 743,4418048 hypotaurine C00519 107812 myo-inositol C00137 892 methylmalonate (MMA) C02170 487 orotate C00295 967 lactate C00186 612 salicylate C00805 338 glucose C00031 5793 mannose C00159,C02209,C00936 82308,439680,185698,18950 pyruvate C00022 1060 fructose C00095 2723872 maltose C00208 10991489 allantoin C02348,C01551,C02350 439714,204,439713 xanthine C00385 1188 5-oxoproline C02237,C01879 439685,7405 glycerate C00258 439194,752 N-acetylalanine C02847 88064 beta-hydroxyisovalerate 69362 1-palmitoyl-2-linoleoyl-GPG (16:0/18:2) 52927246 ethylmalonate 11756 glucuronate C16245 441478,23677976,94715,65041,444791 1-stearoyl-2-arachidonoyl-GPI (18:0/20:4) 1,2-dipalmitoyl-GPG (16:0/16:0) 11846227 N-acetylaspartate (NAA) C01042 65065 cysteine s-sulfate C05824 115015 3-methyl-2-oxobutyrate C00141 49 threonate C01620 151152,5460407 galactonate C00880,C15930 12310779,128869 pyridoxate C00847 6723 alpha-hydroxyisovalerate 99823 erythronate* 2781043 gulonate* C00800 152304 cholesterol sulfate C18043 65076 3,4-dihydroxybutyrate 150929 mannitol/sorbitol C00392,C00794 5780,6251 N-acetylserine 65249 1-palmitoyl-2-linoleoyl-GPE (16:0/18:2) 9546747 2S,3R-dihydroxybutyrate 10964471 2R,3R-dihydroxybutyrate 13120901 alpha-ketoglutaramate* C00940 48 2-O-methylascorbic acid 54726398 imidazole propionate 70630 mannonate* 3246006 3-hydroxyadipate 151913 N-formylanthranilic acid C05653 101399 sphingomyelin (d18:1/24:1, d18:2/24:0)* 44260126 arabitol/xylitol C00379,C00542,C01904 94154,6912 2-hydroxybutyrate/2-hydroxyisobutyrate C21297,C05984 440864,4277439 perfluorooctanesulfonate (PFOS) C18142 74483 ascorbic acid 3-sulfate* 11425365 2,6-dihydroxybenzoic acid 9338 METABOLITES_END #END