#METABOLOMICS WORKBENCH kapitsinou_20210703_202324_mwtab.txt DATATRACK_ID:2739 STUDY_ID:ST001866 ANALYSIS_ID:AN003026 PROJECT_ID:000000 VERSION 1 CREATED_ON July 18, 2021, 8:33 am #PROJECT PR:PROJECT_TITLE Systemic metabolic responses to pharmacologic PHD inhibition PR:PROJECT_SUMMARY While prolyl-hydroxylase (PHD) enzymes and hypoxia inducible factors (HIFs) have PR:PROJECT_SUMMARY been identified as key elements of oxygen sensing machinery, the mechanisms by PR:PROJECT_SUMMARY which PHD inhibition protects against ischemic injury remain unclear. Here, we PR:PROJECT_SUMMARY have performed serum metabolomic profiling to assess alterations induced by PR:PROJECT_SUMMARY pharmacologic PHD inhibition. PR:INSTITUTE Northwestern University, Feinberg School of Medicine PR:LAST_NAME Kapitsinou PR:FIRST_NAME Pinelopi PR:ADDRESS 303 East Superior Street, Chicago, Il, 60611, USA PR:EMAIL pinelopi.kapitsinou@northwestern.edu PR:PHONE 312-503-8710 #STUDY ST:STUDY_TITLE Systemic metabolite changes due to PHD inhibition ST:STUDY_SUMMARY Prolonged cellular hypoxia leads to energetic failure and death. However, ST:STUDY_SUMMARY sublethal hypoxia can trigger an adaptive response called hypoxic ST:STUDY_SUMMARY preconditioning. While prolyl-hydroxylase (PHD) enzymes and hypoxia inducible ST:STUDY_SUMMARY factors (HIFs) have been identified as key elements of oxygen sensing machinery, ST:STUDY_SUMMARY the mechanisms by which hypoxic preconditioning protects against insults remain ST:STUDY_SUMMARY unclear. Here, we perform serum metabolomic profiling to assess alterations ST:STUDY_SUMMARY induced by hypoxic preconditioning. We discover that hypoxic preconditioning ST:STUDY_SUMMARY increases serum kynurenine levels and enhance kynurenine biotransformation ST:STUDY_SUMMARY leading to preservation of NAD+ in the post-ischemic kidney. Furthermore, we ST:STUDY_SUMMARY show that Indoleamine 2,3-dioxygenase 1 (Ido1) deficiency abolishes the systemic ST:STUDY_SUMMARY increase of kynurenine and the subsequent renoprotection generated by hypoxic ST:STUDY_SUMMARY preconditioning. Importantly, exogenous administration of kynurenine restores ST:STUDY_SUMMARY the hypoxic preconditioning in the context of Ido1 deficiency. Collectively, our ST:STUDY_SUMMARY findings demonstrate a critical role of Ido1/kynurenine axis in mediating ST:STUDY_SUMMARY hypoxic preconditioning ST:INSTITUTE Northwestern University ST:DEPARTMENT Medicine/Nephrology ST:LABORATORY Kapitsinou ST:LAST_NAME Kapitsinou ST:FIRST_NAME Pinelopi ST:ADDRESS 303 East Superior Street ST:EMAIL pinelopi.kapitsinou@northwestern.edu ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 14 ST:NUM_MALES 14 ST:STUDY_COMMENTS N/A ST:PUBLICATIONS Accepted in Cell Reports ST:STUDY_TYPE Comparative metabolomic analysis of serum metabolites detected by untargeted ST:STUDY_TYPE LC/MS and GC/MS platform ST:PHONE 312-503-8710 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - PHI_1 Treatment:PHI SUBJECT_SAMPLE_FACTORS - PHI_2 Treatment:PHI SUBJECT_SAMPLE_FACTORS - PHI_3 Treatment:PHI SUBJECT_SAMPLE_FACTORS - PHI_4 Treatment:PHI SUBJECT_SAMPLE_FACTORS - PHI_5 Treatment:PHI SUBJECT_SAMPLE_FACTORS - PHI_6 Treatment:PHI SUBJECT_SAMPLE_FACTORS - PHI_7 Treatment:PHI SUBJECT_SAMPLE_FACTORS - Veh_6 Treatment:Vehicle SUBJECT_SAMPLE_FACTORS - Veh_7 Treatment:Vehicle SUBJECT_SAMPLE_FACTORS - Veh_8 Treatment:Vehicle SUBJECT_SAMPLE_FACTORS - Veh_9 Treatment:Vehicle SUBJECT_SAMPLE_FACTORS - Veh_10 Treatment:Vehicle SUBJECT_SAMPLE_FACTORS - Veh_11 Treatment:Vehicle SUBJECT_SAMPLE_FACTORS - Veh_12 Treatment:Vehicle #COLLECTION CO:COLLECTION_SUMMARY Whole blood was collected in BD Microtainer Serum Separator Tubes. After CO:COLLECTION_SUMMARY collection of the whole blood, blood was allowed to clot by leaving it CO:COLLECTION_SUMMARY undisturbed at room temperature for 20 minutes. Clot was removed by centrifuging CO:COLLECTION_SUMMARY at 1,000–2,000 x g for 10 minutes in a refrigerated centrifuge. The resulting CO:COLLECTION_SUMMARY supernatant(serum) was transferred into clean polypropylene tubes and stored at CO:COLLECTION_SUMMARY –80°C until time of analysis. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY Serum was collected form mice subjected to pharmacologic PHD inhibition or TR:TREATMENT_SUMMARY treatment with vehicle. Specifically, mice were treated with two doses of PHD TR:TREATMENT_SUMMARY inhibitor ( IOX2, 60 mg/kg by gavage, 48hrs and 6 hrs prior to collection time) TR:TREATMENT_SUMMARY while control mice received vehicle. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The metabolomic screening was conducted by Metabolon, Inc (Durham, NC). The SP:SAMPLEPREP_SUMMARY sample preparation process was carried out using the automated MicroLab STAR® SP:SAMPLEPREP_SUMMARY system from Hamilton Company. Sample preparation was conducted using a SP:SAMPLEPREP_SUMMARY proprietary series of organic and aqueous extractions to remove the protein SP:SAMPLEPREP_SUMMARY fraction while allowing maximum recovery of small molecules. The resulting SP:SAMPLEPREP_SUMMARY extract was divided into two fractions; one for analysis by LC and one for SP:SAMPLEPREP_SUMMARY analysis by GC. Samples were placed briefly on a TurboVap® (Zymark) to remove SP:SAMPLEPREP_SUMMARY the organic solvent. Each sample was then frozen and dried under vacuum. Samples SP:SAMPLEPREP_SUMMARY were then prepared for the appropriate instrument, either LC/MS or GC/MS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The samples destined for GC/MS analysis were re-dried under vacuum desiccation CH:CHROMATOGRAPHY_SUMMARY for a minimum of 24 hours prior to being derivatized under dried nitrogen using CH:CHROMATOGRAPHY_SUMMARY bistrimethyl-silyl-triflouroacetamide (BSTFA). The GC column was 5% phenyl and CH:CHROMATOGRAPHY_SUMMARY the temperature ramp is from 40° to 300° C in a 16 minute period. Samples were CH:CHROMATOGRAPHY_SUMMARY analyzed on a Thermo-Finnigan Trace DSQ fast-scanning single-quadrupole mass CH:CHROMATOGRAPHY_SUMMARY spectrometer using electron impact ionization. The instrument was tuned and CH:CHROMATOGRAPHY_SUMMARY calibrated for mass resolution and mass accuracy on a daily basis. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Thermo-Finnigan Trace DSQ CH:COLUMN_NAME per Metabolon #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo LTQ-FT MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Bioinformatics: The informatics system consisted of four major components, the MS:MS_COMMENTS Laboratory Information Management System (LIMS), the data extraction and MS:MS_COMMENTS peak-identification software, data processing tools for QC and compound MS:MS_COMMENTS identification, and a collection of information interpretation and visualization MS:MS_COMMENTS tools for use by data analysts. The hardware and software foundations for these MS:MS_COMMENTS informatics components were the LAN backbone, and a database server running MS:MS_COMMENTS Oracle 10.2.0.1 Enterprise Edition. LIMS: The purpose of the Metabolon LIMS MS:MS_COMMENTS system was to enable fully auditable laboratory automation through a secure, MS:MS_COMMENTS easy to use, and highly specialized system. The scope of the Metabolon LIMS MS:MS_COMMENTS system encompasses sample accessioning, sample preparation and instrumental MS:MS_COMMENTS analysis and reporting and advanced data analysis. All of the subsequent MS:MS_COMMENTS software systems are grounded in the LIMS data structures. It has been modified MS:MS_COMMENTS to leverage and interface with the in-house information extraction and data MS:MS_COMMENTS visualization systems, as well as third party instrumentation and data analysis MS:MS_COMMENTS software. Data Extraction and Quality Assurance: The data extraction of the raw MS:MS_COMMENTS mass spec data files yielded information that could loaded into a relational MS:MS_COMMENTS database and manipulated without resorting to BLOB manipulation. Once in the MS:MS_COMMENTS database the information was examined and appropriate QC limits were imposed. MS:MS_COMMENTS Peaks were identified using Metabolon’s proprietary peak integration software, MS:MS_COMMENTS and component parts were stored in a separate and specifically designed complex MS:MS_COMMENTS data structure. Compound identification: Compounds were identified by comparison MS:MS_COMMENTS to library entries of purified standards or recurrent unknown entities. MS:MS_COMMENTS Identification of known chemical entities was based on comparison to metabolomic MS:MS_COMMENTS library entries of purified standards. As of this writing, more than 1000 MS:MS_COMMENTS commercially available purified standard compounds had been acquired registered MS:MS_COMMENTS into LIMS for distribution to both the LC and GC platforms for determination of MS:MS_COMMENTS their analytical characteristics. The combination of chromatographic properties MS:MS_COMMENTS and mass spectra gave an indication of a match to the specific compound or an MS:MS_COMMENTS isobaric entity. Additional entities could be identified by virtue of their MS:MS_COMMENTS recurrent nature (both chromatographic and mass spectral). These compounds have MS:MS_COMMENTS the potential to be identified by future acquisition of a matching purified MS:MS_COMMENTS standard or by classical structural analysis. Curation: A variety of curation MS:MS_COMMENTS procedures were carried out to ensure that a high quality data set was made MS:MS_COMMENTS available for statistical analysis and data interpretation. The QC and curation MS:MS_COMMENTS processes were designed to ensure accurate and consistent identification of true MS:MS_COMMENTS chemical entities, and to remove those representing system artifacts, MS:MS_COMMENTS mis-assignments, and background noise. Metabolon data analysts use proprietary MS:MS_COMMENTS visualization and interpretation software to confirm the consistency of peak MS:MS_COMMENTS identification among the various samples. Library matches for each compound were MS:MS_COMMENTS checked for each sample and corrected if necessary. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak MS_METABOLITE_DATA_START Samples PHI_1 PHI_2 PHI_3 PHI_4 PHI_5 PHI_6 PHI_7 Veh_6 Veh_7 Veh_8 Veh_9 Veh_10 Veh_11 Veh_12 Factors Treatment:PHI Treatment:PHI Treatment:PHI Treatment:PHI Treatment:PHI Treatment:PHI Treatment:PHI Treatment:Vehicle Treatment:Vehicle Treatment:Vehicle Treatment:Vehicle Treatment:Vehicle Treatment:Vehicle Treatment:Vehicle 1,2-dipalmitoylglycerol 350483 396556 533637 580140 218093 103063 272681 36424 434052 49226 81675 1,2-propanediol 33963880 38889024 33811340 53126920 48217892 28552844 27915530 30539760 37326064 32521740 33537566 42781292 31913108 19826392 1,3-dihydroxyacetone 262718 242132 338166 378355 183403 145418 151874 209551 579138 689517 244822 141215 241396 202236 1,3-dipalmitoylglycerol 123368 247920 81114 165472 61844 121608 19218 31915 141833 52823 36347 1,5-anhydroglucitol (1,5-AG) 11867848 12703695 13668490 11255179 12486942 11114585 9304380 11316529 11150993 13869111 13438978 13499861 9214077 8763380 1-methylhistidine 139771 88252 80121 141470 95450 60886 203052 98275 30448 261617 140858 66319 49517 2,3-dihydroxyisovalerate 43717 141972 131327 105853 155830 81456 87148 92586 2-(4-hydroxyphenyl)propionate 1164406 1208573 1276363 2130896 1602941 358935 349769 2030419 993705 644664 745472 694236 223112 194083 2-aminobutyrate 544707 883524 531159 658753 588924 390783 476238 563963 840269 734738 735816 707294 466248 225375 2-ethylhexanoate 2185026 2540032 2475401 2206622 2277806 2045682 2199480 1542642 2361816 2944815 1705401 1604457 1924496 1468703 2-hydroxyadipate 58598 191345 105340 112746 97751 64912 62819 228357 95918 94298 186723 240406 51615 71343 2-hydroxybutyrate (AHB) 2827014 6916918 3903409 4050978 3864751 1118916 3437888 5857040 4555341 2925693 3788627 5410129 1195523 1531219 2-hydroxyglutarate 526092 826155 682823 787691 494953 501198 506115 1083023 712660 809416 1029664 1123783 676778 425119 2-hydroxyisobutyrate 2873458 2749238 3524235 4143336 3223817 3180746 3465235 3175714 2070136 2906967 1485307 2499367 1962612 1638518 2-oxoadipate 83299 269041 152453 129263 94543 25196 30820 117309 103528 131423 162368 174865 68634 3-hydroxybutyrate (BHBA) 32564426 13760987 16650016 23477874 24347018 3788099 50552068 19157606 127296424 43597716 13879903 14639931 5880365 11371830 3-hydroxyisobutyrate 1193038 4918709 3377976 2425180 2156111 674000 2471344 2097025 1696822 2760477 2745317 4071646 1472274 1542854 3-hydroxypyridine 202411 230095 314687 235678 100549 72367 165029 342341 120671 124443 271556 162259 135764 102477 3-phosphoglycerate 294594 150876 246268 296890 107484 339467 326744 317079 505071 203107 16861 4-hydroxybenzoate 384104 744111 403448 274098 882462 153822 221894 233006 202539 425837 226000 308101 142655 148862 4-hydroxybutyrate (GHB) 372497 225946 349678 386945 197812 85183 145749 389680 175462 241463 272945 364764 79724 100026 4-hydroxyphenylacetate 65199 131877 98811 122571 111955 76769 149110 106461 85187 69555 98550 69336 73850 116594 5,6-dihydrouracil 307918 499376 350939 344034 503454 251125 293207 839967 451918 366581 561239 632952 113441 250615 7-beta-hydroxycholesterol 24326 37508 76858 71610 38763 58008 35014 27606 22843 59529 31730 30417 19651 acetylphosphate 4407585 6608370 4446846 4969352 5149141 5296355 4602729 4326818 6024609 4903212 6207955 4499895 4355999 5203827 adenine 120028 111033 134678 206703 136372 38429 52514 116272 55916 80487 168390 120502 47084 adipate 1261168 1268810 1302601 1851018 2126911 1633501 1883224 1458783 1767104 1522456 1113161 1704274 2194640 1481524 alanine 41943072 77878784 53769704 59074148 63853636 48418068 32984548 48954952 45221852 64544260 70896008 89415512 58140832 27244200 alanylalanine 1851098 1353224 2221009 1956206 1652246 2047814 1900814 1768448 1331845 1496416 1759939 1725298 1540585 1296682 allantoin 5625227 5877104 4578431 6790349 6933459 2772651 4492136 5550837 3902362 5704528 7258152 7069875 4305598 3048698 alpha-hydroxyisovalerate 6481890 6560672 5430524 5947913 6240642 4317426 4881862 4124469 5368658 6957040 5110863 5699696 3774144 2590958 alpha-ketoglutarate 478439 665638 723774 595828 558111 115692 196819 801222 571633 1032519 1093659 1205065 242673 294622 alpha-tocopherol 858811 729423 966071 803906 770600 152204 706509 690333 651811 833827 582690 417382 427637 arabinose 350128 367406 484922 626865 296356 430150 544742 870934 218948 277036 213696 arabitol 122736 115231 152969 122324 122093 71740 79325 199720 80762 117906 183203 171085 114552 59792 arabonate 171014 168920 239338 229511 131702 133630 141793 315238 212301 223689 333657 269761 178962 113012 arachidate (20:0) 178039 232061 265916 271318 233219 467682 293343 328702 198747 262442 300826 239879 418740 372461 ascorbate (Vitamin C) 513371 94272 246384 153331 1387616 77565 58097 4673899 335054 166429 1693471 470743 48466 asparagine 1174976 1349810 835034 928663 1440208 868446 602508 1027014 960275 1395026 2141618 1574727 1217124 603831 benzoate 9134990 7788124 8801638 7653046 8920812 5761467 7370958 6967956 8084429 9106444 6810878 4672523 7634621 5909562 beta-alanine 124364 249893 257869 188609 202385 223533 194900 259938 351036 465208 314921 255460 362279 174114 beta-hydroxypyruvate 129403 124646 194638 135518 210612 108456 153543 199527 189431 149735 115506 229027 83105 69126 beta-sitosterol 211793 193532 250718 184101 166912 120610 89237 168150 102234 87574 129519 81337 65942 campesterol 833488 838049 1071028 896835 875061 482199 309585 502271 463579 420936 603851 618774 323339 287571 chiro-inositol 562121 1048487 751075 399206 525416 555895 187699 2637231 160331 104654 984016 831071 786027 284033 cholesterol 52927196 58878808 73528304 61055784 61791688 38579212 29267278 39283008 41870856 37415836 55948236 41986456 25293000 22803672 cis-vaccenate (18:1n7) 1898108 1606201 1881027 1866408 1670404 2692029 3521083 1666435 1690977 1901880 1465018 1389102 1486093 1773770 citrate 53765320 55705676 61350392 68024840 52826136 31232216 47126592 62355108 62070692 65769492 81303632 86604208 44686716 41742408 dimethylglycine 3012547 3574066 2978932 3608377 2826975 1968878 1973193 3241775 2715749 2523433 4859560 2744211 2291228 2083868 erucamide 1899175 1599825 1263113 1235590 4082210 835251 357213 1595342 2738659 610230 554776 502483 1227137 3209342 erythritol 852199 1041362 790799 842093 935148 598240 680335 1156054 800143 965112 1099907 1306769 721542 533529 erythronate* 720980 703199 676075 828228 612419 1649208 2120133 610741 465829 552848 607619 671011 1143762 1310538 erythrulose 766795 484293 533787 694805 1106055 74143 198435 597036 966200 662658 1241276 653391 189889 227178 ethanolamine 570713 384086 353694 403182 433063 462224 400358 941366 747007 282936 1101548 509497 792781 491441 fructose 8403643 27578654 28381670 26820664 10011332 8552135 8547611 23886122 10220550 15649109 24123040 23792570 10143365 4546975 fucose 1784902 1501159 1543798 2090362 1667135 880329 1164630 1085096 1668841 1908797 1569390 1499095 863717 645261 fumarate 1735113 2740748 1640243 2073922 1378380 304988 454285 3966263 2471172 1999975 3298385 2904037 684834 484189 glucose 496005504 459744448 578054976 576723776 612768960 313719456 412591520 560155072 489176864 517172704 524093760 537882944 354234176 295818912 glucose-6-phosphate (G6P) 1228509 632775 611922 747443 587214 54268 67414 1141661 1011501 994597 1646842 460313 39642 54533 glucuronate 2955150 1367174 2798925 3827516 4173874 1374549 1951039 2734507 2138497 1989870 1970478 2738451 1433708 1159158 glutamate 8316172 8510194 8031080 7384576 5327834 6623238 6855633 9302984 11877376 13613503 11569654 9219870 9109426 5654842 glutarate (pentanedioate) 113622 111955 146523 153997 126330 237042 278029 238584 132632 110423 152094 228466 274746 207688 glycerate 768113 1150205 987460 1356570 1078517 4789471 5812386 1103860 832935 1155885 1061512 2464771 7001545 4135185 glycerol 80977952 78393912 80782368 83867784 84039856 78546008 120175016 86748464 74701400 97302040 78126576 97813032 68112448 67868088 glycerol 2-phosphate 255180 307556 294566 329193 209471 636986 366651 253256 248701 320535 378851 296112 498667 500572 glycerol 3-phosphate (G3P) 5643567 5476596 5920125 6123941 3032982 9009877 5766491 6138123 5098199 5512940 8782758 6528511 7715763 5415452 glycine 33314916 39981168 30385582 39219888 46019420 31757320 29661582 31362014 36077560 49880132 50649376 44954968 41620792 21958638 glycolate (hydroxyacetate) 3499955 3219790 3669047 3291586 3572484 2834006 2394273 4010573 1776117 2321392 3361031 3634395 2600072 1988373 glycylglycine 56150 15242 53732 71636 53532 49309 30088 46562 59673 55280 65977 66973 22504 gulono-1,4-lactone 1154609 1307572 1295224 1637763 1763030 551038 1037300 2757842 1841551 1771749 4243807 2781000 1234310 492739 hypoxanthine 38163 72119 1474181 7173520 114320 47544 40658 30868 50618 654790 indolelactate 3071574 2976849 4898052 5296604 4881341 2410362 3866963 1896080 1588327 1316113 1649344 1899108 891007 654160 indolepyruvate 64588 51358 121082 69944 129511 96493 39482 32807 70044 32190 inositol 1-phosphate (I1P) 1077185 1090287 897529 1375483 846802 1081348 736450 969917 1717644 1005454 1665146 1048060 946779 690405 Isobar: ribulose 5-phosphate, xylulose 5-phosphate 472696 366065 791654 1005748 890128 309247 357416 247685 818598 316326 isosorbide 6015170 2880570 2445577 2467040 4794751 1829562 1693882 3569909 4314662 4350525 4428864 2655938 2543845 1899908 lactate 2053988096 1976080768 1998489728 2054477440 1909303680 1126690176 1142572288 2247166976 1655571712 1633205888 2382606080 1927264512 1449967232 1186272000 lysine 7662456 8703246 5900923 7435003 9254515 4616284 4107501 12970422 9637513 4753807 19465738 11038233 12507439 6240556 malate 4068014 4974889 3706177 4354469 3056463 860064 1216711 10618058 5181173 3708032 8013213 8327766 1933315 1601849 mannitol 147302 168078 156550 94825 47736 131130 113431 188384 83994 60370 199684 222290 106214 81253 mannose 28329782 17481614 26413822 27775056 40377792 15712197 22566876 18210560 34249228 35566380 21595716 19487770 16593056 13607763 methyl-4-hydroxybenzoate 347709 320475 262084 530296 697599 151873 120748 172188 384194 369244 294808 194448 108282 80337 methyl-alpha-glucopyranoside 3277782 2510743 3147581 3018400 2810220 1500527 1544026 2719890 3057178 2761237 3878653 3055303 1788019 972257 methylphosphate 1111135 1252756 1024769 1374008 596623 756808 603913 964086 852174 714340 1405971 895528 660552 774340 myo-inositol 39978912 38637004 39009148 37541380 35963972 23303604 28338878 54647188 41283388 30516580 51101464 42993612 29806608 24363458 N-acetylaspartate (NAA) 355024 187869 186494 169124 202541 38115 60400 321574 259405 159484 185947 214337 83759 N-acetylglycine 1516645 864126 877584 1538864 1388280 440619 2270745 521932 3195542 2129765 1247648 1040006 397993 452350 N-acetylneuraminate 465861 368859 319317 365221 406362 260432 309461 419162 439823 436290 434718 398525 260289 422349 N-acetylserine 344229 477724 506569 434323 365769 191056 276541 529515 230351 226561 417472 453041 199795 153634 n-Butyl Oleate 405883 188811 302953 226252 376716 128557 164154 281729 365228 210044 298970 197933 179556 83601 N-glycolylneuraminate 403855 206987 234516 225407 188402 134341 107678 375229 231292 151862 390411 224172 208372 207858 oleate (18:1n9) 13193159 10718257 14124731 12823513 13924626 22739762 35750708 11359467 13292470 16237387 9569650 8332940 13798494 15857085 ornithine 2200784 2214575 1803206 1917635 2388976 2059156 3246289 4776379 2911792 1151118 5469440 3493849 7746112 5890952 orotate 859071 692648 573876 531214 561725 691660 647620 494399 366873 404794 356823 379595 397760 224522 oxalate (ethanedioate) 184875 191571 163025 228397 168586 64478 90525 169316 181414 159387 240940 219449 73672 80060 palmitoyl sphingomyelin 9523774 10481389 8144365 10177494 6694243 8705400 5540446 7405141 7025346 5869867 11796414 6373800 6456894 7171019 pentadecanoate (15:0) 531307 435500 512877 462704 463669 672098 686944 484337 452438 496432 448001 333386 452522 471656 phosphate 462926400 210888192 347118400 430009088 311157504 204144768 204685472 494866176 416693056 281028544 430809632 265742448 203641088 189352400 pimelate (heptanedioate) 1001774 1094224 1059339 1486520 1462121 1549616 1642085 1172249 1338583 1243297 1073316 1429936 1999915 1377401 pinitol 654529 520150 688920 449547 397833 416613 192831 939592 119538 43201 627979 402731 394569 144075 pyrophosphate (PPi) 2512467 2052772 1237170 1928151 1920468 2610035 1431581 1350292 2354456 1558925 2924177 1278654 1273294 1840931 pyruvate 2637053 2649005 4173633 3992037 3810565 979304 876616 2178546 2217692 3772555 2081552 1922405 844356 757932 ribitol 405743 324680 284556 403965 265635 177617 272762 458689 487986 439180 464092 530213 361944 235230 ribose 1506071 1438745 2396673 1905161 2791640 2276254 2808677 956811 1222936 1378809 1249866 1257013 1717571 1328438 ribulose 230897 165736 142882 160621 131705 130869 151256 362220 360364 283598 491580 314703 240211 170016 salicylate 119275 294084 374436 271883 355942 202552 81809 401296 52383 47129 375160 253767 171883 56206 sarcosine (N-Methylglycine) 318244 263280 233145 177629 275495 136975 101777 953450 242295 192954 778672 389584 234553 247963 scyllo-inositol 657155 716145 697943 618822 601504 586036 643120 1097085 799057 499188 916962 769763 599462 545983 serine 3261425 5386209 4075696 5218395 7455783 5208298 4051673 5296608 5325607 7435687 8711440 8780625 9266614 4334365 sorbitol 1121652 1288305 677866 787816 605087 675241 1102530 3415151 2474956 2073301 3477469 2871628 1501376 713742 stearoyl sphingomyelin 2042213 1365836 2119812 1630459 438321 895002 892139 1687245 522519 714225 3248251 1492768 494640 1383901 succinate 2580610 2303872 3442405 5646607 2034841 280518 468704 8890924 2438560 2168466 6335914 6483841 516041 499142 threonate 6394491 6764987 6214371 7903494 5795704 2395064 2885929 6366459 5259419 5690732 8144230 8922019 2656082 2485251 trans-4-hydroxyproline 5126677 7319548 7481978 6591595 7216970 6700431 4503274 9309953 5463996 5880666 10182985 8590034 6931303 3678684 uracil 2575632 1406305 1607142 2058983 1308172 1030841 1322182 4935438 2398740 1972276 3459350 2080299 1191989 899627 urea 289669920 286968032 253010048 286876640 276295744 174761696 267228448 240950016 192624688 212813488 293922368 232809776 218689968 167294832 xanthine 1416612 3359542 55296 26772 1084644 xylitol 97422 87355 90934 108348 139603 55537 37470 124755 42447 52256 150983 105279 57609 29893 xylonate 129180 132867 188392 164791 174968 256878 301583 201151 123933 114247 140452 173870 205768 186622 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RI MASS PUBCHEM KEGG HMDB 1,2-dipalmitoylglycerol 2595 145 99931 HMDB07098 1,2-propanediol 1041 117 C00717,C02912,C00583,C01506,C02917 HMDB01881 1,3-dihydroxyacetone 1263 103 670 C00184 HMDB01882 1,3-dipalmitoylglycerol 2637 371.3 68149 1,5-anhydroglucitol (1,5-AG) 1788.7 217 C07326 HMDB02712 1-methylhistidine 1757.7 196 921,057,020,397 C01152 HMDB00001 2,3-dihydroxyisovalerate 1422 131 677 C04039 2-(4-hydroxyphenyl)propionate 1635 193 102526 C03080 2-aminobutyrate 1537.5 246.2 4,396,916,971,251 C02261 HMDB00650 2-ethylhexanoate 1210.5 201.2 8697 2-hydroxyadipate 1653 261 193530 C02360 HMDB00321 2-hydroxybutyrate (AHB) 1169.4 130.9 440864 C05984 HMDB00008 2-hydroxyglutarate 1576 247 43 C02630 HMDB00606 2-hydroxyisobutyrate 1107.5 130.9 11671 HMDB00729 2-oxoadipate 1676 258.08 71 C00322 HMDB00225 3-hydroxybutyrate (BHBA) 1203.5 116.9 441 C01089 HMDB00357 3-hydroxyisobutyrate 1205 177.11 11966314 C06001 HMDB00336 3-hydroxypyridine 1187.1 152 7971 3-phosphoglycerate 1754 357.1 C00597 HMDB00807 4-hydroxybenzoate 1623.8 223.1 1,353,702,506 C00156 HMDB00500 4-hydroxybutyrate (GHB) 1277 233.1 10413 C00989 HMDB00710 4-hydroxyphenylacetate 1630.6 179 4693933 C00642 HMDB00020 5,6-dihydrouracil 1505.2 243 649 C00429 HMDB00076 7-beta-hydroxycholesterol 2340 456.4 473141 C03594 HMDB06119 acetylphosphate 1263 211 186 C00227 HMDB01494 adenine 1804.2 264 190 C00147 HMDB00034 adipate 1520 110.9 196 C06104 HMDB00448 alanine 1487.9 232.1 59,507,311,724 C00041 HMDB00161 alanylalanine 1379.5 271.1 54,603,626,992,112 C00993 HMDB03459 allantoin 1809.8 518.3 204 C02350 HMDB00462 alpha-hydroxyisovalerate 1208 145.1 99823 HMDB00407 alpha-ketoglutarate 1779 419.1 51 C00026 HMDB00208 alpha-tocopherol 2305.4 502.5 14985 C02477 HMDB01893 arabinose 1631.6 217 66308 C00181 HMDB00646 arabitol 1687.5 307.1 94154 C00474 HMDB01851 arabonate 1736 292.1 122045 HMDB00539 arachidate (20:0) 2071.2 369.3 10467 C06425 HMDB02212 ascorbate (Vitamin C) 1850.1 332.1 C00072 HMDB00044 asparagine 1854 232.2 62,676,992,089 C00152 HMDB00168 benzoate 1291.5 179 243 C00180 HMDB01870 beta-alanine 1582.3 334.1 2,394,755,801 C00099 HMDB00056 beta-hydroxypyruvate 1425.1 221 964 C00168 HMDB01352 beta-sitosterol 2380.8 357.4 222284 C01753 HMDB00852 campesterol 2353 343.4 173183 C01789 HMDB02869 chiro-inositol 1857 318.1 cholesterol 2316.9 329.3 6432564 C00187 HMDB00067 cis-vaccenate (18:1n7) 1987 339.3 5282761 C08367 citrate 1763.4 273.1 311 C00158 HMDB00094 dimethylglycine 1030 57.9 6,971,056,673 C01026 HMDB00092 erucamide 2205.7 130.9 5365371 erythritol 1517.5 217 C00503 HMDB02994 erythronate* 1546.9 292.1 2781043 HMDB00613 erythrulose 1496 205.1 5460032 HMDB06293 ethanolamine 1074 102 C00189 HMDB00149 fructose 1758 217 5984 C00095 HMDB00660 fucose 1682.2 204 3034656 C00382 HMDB00174 fumarate 1382.1 245 C00122 HMDB00134 glucose 1866.8 217.1 79025 C00031 HMDB00122 glucose-6-phosphate (G6P) 2042.7 387.2 C00668 HMDB01401 glucuronate 1886.5 217 65041 C00191 HMDB00127 glutamate 1836.8 362.2 611 C00025 HMDB03339 glutarate (pentanedioate) 1433.6 261 4418048 C00489 HMDB00661 glycerate 1360.7 189 752 C00258 HMDB00139 glycerol 1311 205 753 C00116 HMDB00131 glycerol 2-phosphate 1691.8 243 2526 C02979,D01488 HMDB02520 glycerol 3-phosphate (G3P) 1719.7 357.1 754 C00093 HMDB00126 glycine 1486.9 218.1 5,257,127,750 C00037 HMDB00123 glycolate (hydroxyacetate) 1119 177 3,698,251,757 C00160 HMDB00115 glycylglycine 1447.3 258.1 154,889,711,163 C02037 HMDB11733 gulono-1,4-lactone 1862 333.1 608 C01040 HMDB03466 hypoxanthine 1759.2 265 790 C00262 HMDB00157 indolelactate 1964.9 202 92904 C02043 HMDB00671 indolepyruvate 2066 348.2 803 C00331 inositol 1-phosphate (I1P) 2057.8 318.1 HMDB00213 Isobar: ribulose 5-phosphate, xylulose 5-phosphate 1935 357.2 isosorbide 1522 100.9 12597 D00347 lactate 1102.8 116.9 612 C00186 HMDB00190 lysine 1910 172.1 5962 C00047 HMDB00182 malate 1502 233 525 C00149 HMDB00156 mannitol 1839 319.1 6251 C00392 HMDB00765 mannose 1753.5 203.9 161658 C00159 HMDB00169 methyl-4-hydroxybenzoate 1515 209 7456 D01400 methyl-alpha-glucopyranoside 1809 204 64947 C04942,C02603 methylphosphate 1221 240.9 13130 myo-inositol 1924.9 217 C00137 HMDB00211 N-acetylaspartate (NAA) 1648.5 274 65065 C01042 HMDB00812 N-acetylglycine 1396.4 143.9 10972 HMDB00532 N-acetylneuraminate 2074.9 245 C00270 HMDB00230 N-acetylserine 1526 218 65249 HMDB02931 n-Butyl Oleate 2045 265.3 5354342 N-glycolylneuraminate 2131 333.2 4603312 C03410 HMDB00833 oleate (18:1n9) 1984.4 339.2 445639 C00712 HMDB00207 ornithine 1940.3 174.1 6262 C00077 HMDB03374 orotate 1709.6 254.1 967 C00295 HMDB00226 oxalate (ethanedioate) 1175.1 219 3,819,775,971 C00209 HMDB02329 palmitoyl sphingomyelin 2524 311.3 9939941 pentadecanoate (15:0) 1853.5 299.2 13849 C16537 HMDB00826 phosphate 1307.7 298.9 1061 C00009 HMDB01429 pimelate (heptanedioate) 1602.9 155 385 C02656 HMDB00857 pinitol 1773 318.1 C03844 pyrophosphate (PPi) 1642.3 451 644102 C00013 HMDB00250 pyruvate 1130.6 217 107735 C00022 HMDB00243 ribitol 1692.4 217 C00474 HMDB00508 ribose 1652 204 5311110 C00121 HMDB00283 ribulose 1662 306.1 79021 C00309 HMDB00621,HMDB03371 salicylate 1524 267 338 C00805 HMDB01895 sarcosine (N-Methylglycine) 1182.9 116 10,887,311,726 C00213 HMDB00271 scyllo-inositol 1893.8 318.2 C06153 HMDB06088 serine 1656.3 320.2 59,516,857,581 C00065 HMDB03406 sorbitol 1843 319.1 107428 C00794 HMDB00247 stearoyl sphingomyelin 2645 311.3 6453725 C00550 HMDB01348 succinate 1348 247 1110 C00042 HMDB00254 threonate 1560.7 292.1 151152 C01620 HMDB00943 trans-4-hydroxyproline 1733.1 274.1 58,106,971,053 C01157 HMDB00725 uracil 1370.4 241 1174 C00106 HMDB00300 urea 1223.9 171 117,616,150,869 C00086 HMDB00294 xanthine 1889.9 353 1188 C00385 HMDB00292 xylitol 1677.6 307.2 6912 C00379 HMDB00568 xylonate 1722 292 6602431 C00502,C05411 METABOLITES_END #END