#METABOLOMICS WORKBENCH michaelsa93_20170623_112948 DATATRACK_ID:1083 STUDY_ID:ST000658 ANALYSIS_ID:AN001287 PROJECT_ID:PR000461 VERSION 1 CREATED_ON July 25, 2017, 8:56 am #PROJECT PR:PROJECT_TITLE Omega-6 and omega-3 oxylipins are implicated in soybean oil-induced obesity in PR:PROJECT_TITLE mice PR:PROJECT_SUMMARY In this study we have compared the metabolic effects of conventional soybean oil PR:PROJECT_SUMMARY to those of genetically modified Plenish soybean oil, that is low in linoleic PR:PROJECT_SUMMARY acid and high in oleic acid. This work builds on our previous study showing that PR:PROJECT_SUMMARY soybean oil, rich in polyunsaturated fats, is more obesogenic and diabetogenic PR:PROJECT_SUMMARY than coconut oil, rich in saturated fats (PMID: 26200659). Here, in order to PR:PROJECT_SUMMARY elucidate the mechanisms responsible for soybean oil induced obesity, we have PR:PROJECT_SUMMARY performed the first ever metabolomics (in plasma and liver) and proteomics on PR:PROJECT_SUMMARY the livers of mice fed the two soybean oil diets (plus those fed a high coconut PR:PROJECT_SUMMARY oil and Viv chow diet). Our results show that the new high oleic soybean oil PR:PROJECT_SUMMARY induces less obesity and adiposity than conventional soybean oil, but can cause PR:PROJECT_SUMMARY hepatomegaly and liver dysfunction. Metabolomic analysis reveals that the PR:PROJECT_SUMMARY hepatic and plasma metabolic profiles differ considerably between the two PR:PROJECT_SUMMARY soybean oils. Hepatic C18 oxylipin metabolites of omega-6 (ω6) and omega-3 PR:PROJECT_SUMMARY (ω3) fatty acids (linoleic and α-linolenic acid, respectively) in the PR:PROJECT_SUMMARY cytochrome P450/soluble epoxide hydrolase pathway were found to correlate PR:PROJECT_SUMMARY positively with obesity. PR:INSTITUTE University of California, Riverside PR:DEPARTMENT Cell Biology and Neuroscience PR:LAST_NAME Sladek PR:FIRST_NAME Frances PR:ADDRESS 2115 Biological Sciences Building,University of California, Riverside, CA PR:ADDRESS 92521-0314 PR:EMAIL frances.sladek@ucr.edu PR:PHONE 951-827-2264 #STUDY ST:STUDY_TITLE Omega-6 and omega-3 oxylipins are implicated in soybean oil-induced obesity in ST:STUDY_TITLE mice (part IV) ST:STUDY_SUMMARY In this study we have compared the metabolic effects of conventional soybean oil ST:STUDY_SUMMARY to those of genetically modified Plenish soybean oil, that is low in linoleic ST:STUDY_SUMMARY acid and high in oleic acid. This work builds on our previous study showing that ST:STUDY_SUMMARY soybean oil, rich in polyunsaturated fats, is more obesogenic and diabetogenic ST:STUDY_SUMMARY than coconut oil, rich in saturated fats (PMID: 26200659). Here, in order to ST:STUDY_SUMMARY elucidate the mechanisms responsible for soybean oil induced obesity, we have ST:STUDY_SUMMARY performed the first ever metabolomics (in plasma and liver) and proteomics on ST:STUDY_SUMMARY the livers of mice fed the two soybean oil diets (plus those fed a high coconut ST:STUDY_SUMMARY oil and Viv chow diet). Our results show that the new high oleic soybean oil ST:STUDY_SUMMARY induces less obesity and adiposity than conventional soybean oil, but can cause ST:STUDY_SUMMARY hepatomegaly and liver dysfunction. Metabolomic analysis reveals that the ST:STUDY_SUMMARY hepatic and plasma metabolic profiles differ considerably between the two ST:STUDY_SUMMARY soybean oils. Hepatic C18 oxylipin metabolites of omega-6 (ω6) and omega-3 ST:STUDY_SUMMARY (ω3) fatty acids (linoleic and α-linolenic acid, respectively) in the ST:STUDY_SUMMARY cytochrome P450/soluble epoxide hydrolase pathway were found to correlate ST:STUDY_SUMMARY positively with obesity. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, ST:ADDRESS CA 95616 ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57/BL6N SU:GENDER Male SU:ANIMAL_HOUSING SPF facility SU:ANIMAL_LIGHT_CYCLE 12:12 h light-dark cycle SU:ANIMAL_FEED Ad libitum SU:ANIMAL_WATER Ad libitum #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS PM D4-18 e1 140715blvsa26_1 GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM D4-18 e4 140715blvsa21_1 GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM D4-16 e3 140715blvsa25_1 GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM D4-17 e3 140715blvsa09_1 GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM D4-16 e1 140715blvsa12_1 GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM D4-16 e4 140715blvsa03_1 GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM D4-16 e2 140715blvsa04_1 GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM D4-17 e2 140715blvsa01_1 GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM D3-18 e4 140715blvsa05_1 GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM D3-17 e2 140715blvsa08_1 GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM D3-17 e3 140715blvsa19_1 GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM D3-17 e1 140715blvsa20_1 GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM D3-18 e1 140715blvsa22_1 GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM D3-18 e2 140715blvsa27_1 GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM D3-17 e4 140715blvsa31_1 GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM D3-18 e3 140715blvsa34_1 GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM PL-4 e3 140715blvsa23_1 GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM PL-5 e2 140715blvsa29_1 GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM PL-6 e4 140715blvsa16_1 GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM PL-5 e4 140715blvsa17_1 GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM PL-6 e1 140715blvsa14_1 GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM PL-5 e1 140715blvsa15_1 GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM PL-5 e3 140715blvsa07_1 GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS PM PL-4 e4 140715blvsa13_1 GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS Viv-6 140715blvsa30_1 GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS Viv-8 140715blvsa32_1 GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS Viv-5 140715blvsa18_1 GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS Viv-4 140715blvsa28_1 GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS Viv-2 140715blvsa10_1 GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS Viv-7 140715blvsa11_1 GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS Viv-1 140715blvsa02_1 GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks SUBJECT_SAMPLE_FACTORS Viv-9 140715blvsa06_1 GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks #COLLECTION CO:COLLECTION_SUMMARY Liver tissue from mice on the diets for 24 weeks for metabolomic analysis was CO:COLLECTION_SUMMARY collected, rinsed in cold PBS, excess fluid was blotted with a kim-wipe and CO:COLLECTION_SUMMARY tissue was immediately snap frozen in liquid nitrogen before storage at -80°C. CO:COLLECTION_SUMMARY Blood was collected by cardiac puncture and centrifuged at 9 rcf for 5 min at CO:COLLECTION_SUMMARY 4°C. Plasma was stored immediately at -20°C. #TREATMENT TR:TREATMENT_SUMMARY Male C57/BL6N mice weaned at 3weeks of age were randomly assigned to one of the TR:TREATMENT_SUMMARY four diets: 1) VIV chow: normal rodent chow, low in fat and high in fiber 2) TR:TREATMENT_SUMMARY HFD: 40 kcal% coconut oil 3) LA-HFD: 40 kcal% total fat soybean oil diet (21 TR:TREATMENT_SUMMARY kcal% from coconut oil and 19 kcal% from soybean oil) 4) PL-HFD: 40 kcal% total TR:TREATMENT_SUMMARY fat Plenish oil diet (21 kcal% from coconut oil and 19 kcal% from Plenish oil) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. Switch on bath to pre-cool at –20°C (±2°C validity temperature range) 2. SP:SAMPLEPREP_SUMMARY Gently rotate or aspirate the blood samples for about 10s to obtain a SP:SAMPLEPREP_SUMMARY homogenised sample. 3. Aliquot 30μl of plasma sample to a 1.0 mL extraction SP:SAMPLEPREP_SUMMARY solution. The extraction solution has to be prechilled using the ThermoElectron SP:SAMPLEPREP_SUMMARY Neslab RTE 740 cooling bath set to -20°C. 4. Vortex the sample for about 10s SP:SAMPLEPREP_SUMMARY and shake for 5 min at 4°C using the Orbital Mixing Chilling/Heating Plate. If SP:SAMPLEPREP_SUMMARY you are using more than one sample, keep the rest of the sample on ice (chilled SP:SAMPLEPREP_SUMMARY at <0°C with sodium chloride). 5. Centrifuge samples for 2min at 14000 rcf SP:SAMPLEPREP_SUMMARY using the centrifuge Eppendorf 5415 D. 6. Aliquot two 450μL portions of the SP:SAMPLEPREP_SUMMARY supernatant. One for analysis and one for a backup sample. Store the backup SP:SAMPLEPREP_SUMMARY aliquot in -20°C freezer. 7. Evaporate one 450μL aliquots of the sample in the SP:SAMPLEPREP_SUMMARY Labconco Centrivap cold trap concentrator to complete dryness. 8. The dried SP:SAMPLEPREP_SUMMARY aliquot is then re-suspended with 450 μL 50% acetonitrile (degassed as given SP:SAMPLEPREP_SUMMARY above). 9. Centrifuged for 2 min at 14000 rcf using the centrifuge Eppendorf SP:SAMPLEPREP_SUMMARY 5415. 10. Remove supernatant to a new Eppendorf tube. 11. Evaporate the SP:SAMPLEPREP_SUMMARY supernatant to dryness in the Labconco Centrivap cold trap concentrator. 12. SP:SAMPLEPREP_SUMMARY Submit to derivatization. SP:SAMPLEPREP_PROTOCOL_FILENAME SOP_Sample_preparation_of_blood_plasma_or_serum_samples_for_GCTOF_analysis.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) CH:COLUMN_NAME 0.25 μm film made of 95% dimethyl/5%diphenylpolysiloxane) CH:FLOW_RATE 1 ml/min CH:COLUMN_TEMPERATURE 50 - 330°C CH:COLUMN_PRESSURE 7.7 PSI (initial condition) CH:INJECTION_TEMPERATURE 50°C ramped to 250°C by 12°C/s CH:SAMPLE_INJECTION 0.5 uL CH:OVEN_TEMPERATURE 50°C for 1 min, then ramped at 20°C/min to 330°C, held constant for 5 min CH:TRANSFERLINE_TEMPERATURE 230°C CH:WASHING_BUFFER Ethyl Acetate CH:SAMPLE_LOOP_SIZE 30 m length x 0.25 mm internal diameter CH:RANDOMIZATION_ORDER Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS AN:DETECTOR_TYPE TOF AN:SOFTWARE_VERSION Chromatof AN:DATA_FORMAT .netcdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Varian 210-MS GC Ion Trap MS:INSTRUMENT_TYPE GC Ion Trap MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:ION_SOURCE_TEMPERATURE 250°C MS:IONIZATION_ENERGY 70eV MS:MASS_ACCURACY Nominal MS:SCAN_RANGE_MOVERZ 85-500 MS:SCANNING_CYCLE 17 Hz MS:SCANNING_RANGE 80-500 Da MS:SKIMMER_VOLTAGE 1850 MS:MS_RESULTS_FILE ST000658_AN001287_Results.txt UNITS:Counts #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts MS_METABOLITE_DATA_START Samples 140715blvsa26_1 140715blvsa21_1 140715blvsa25_1 140715blvsa09_1 140715blvsa12_1 140715blvsa03_1 140715blvsa04_1 140715blvsa01_1 140715blvsa05_1 140715blvsa08_1 140715blvsa19_1 140715blvsa20_1 140715blvsa22_1 140715blvsa27_1 140715blvsa31_1 140715blvsa34_1 140715blvsa23_1 140715blvsa29_1 140715blvsa16_1 140715blvsa17_1 140715blvsa14_1 140715blvsa15_1 140715blvsa07_1 140715blvsa13_1 140715blvsa30_1 140715blvsa32_1 140715blvsa18_1 140715blvsa28_1 140715blvsa10_1 140715blvsa11_1 140715blvsa02_1 140715blvsa06_1 Factors GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks xylulose NIST 533 383 49 166 303 378 330 173 389 376 524 77 521 507 417 360 585 612 440 280 529 399 452 549 354 418 82 505 432 381 470 364 xylose 861 1428 1140 1108 815 999 1019 1108 547 1463 1165 1662 2743 1770 1784 1021 1496 1993 1024 1156 1624 2236 1412 1332 1757 2868 3798 3424 7394 2942 2709 2026 xylitol 568 438 383 443 239 463 437 324 480 449 348 417 358 552 398 466 308 474 379 570 459 592 736 454 360 351 439 664 397 355 643 351 valine 105614 94371 142660 143849 131183 109096 92324 151555 204742 110441 175483 149666 152186 128962 113055 98923 116224 128080 108048 76046 130650 92433 90725 160714 71969 61893 92344 85616 141349 92796 114526 102490 uric acid 3828 1615 4086 2615 1031 3213 3318 2988 5548 7462 7594 4528 3873 4925 7372 3640 2236 10298 3853 6676 6789 7870 7379 3833 349 1775 450 1049 4396 700 5263 2516 urea 642662 419140 489963 600748 383187 454465 539277 478644 339844 640803 658573 612041 677904 565012 556482 378453 533226 659680 608763 306766 644379 630838 349866 754865 450969 527050 379661 405674 611019 477737 584146 533214 uracil 909 528 599 650 479 478 375 548 908 572 541 563 371 587 566 1010 431 774 492 358 678 434 646 771 435 660 526 739 1049 736 533 682 tyrosine 24184 25567 53522 53432 49361 48259 46352 49356 143436 45279 73795 51361 46181 43397 25449 38797 51920 51582 35826 21895 59876 58466 36841 65944 20514 13300 18801 13761 38237 17378 33032 25075 tryptophan 6862 11261 53069 34283 28766 60948 26621 42331 91304 69622 83640 59356 20524 28156 7422 4947 42542 32285 39567 31089 63460 52732 37928 73917 19101 5905 16269 4742 50472 10112 43500 37317 trans-4-hydroxyproline 3302 1952 3109 3031 2548 3243 1998 2946 5473 3818 3934 4275 3093 2806 3201 2935 2411 3204 2920 1986 4462 3124 4133 4317 2134 2567 2211 2218 3936 2343 3525 2394 tocopherol alpha- 2177 1426 2260 2075 1138 1486 1670 1845 1727 3248 3044 2649 2328 2027 2340 1683 2229 1649 2877 1636 4101 1510 1878 3605 121 386 98 80 519 112 462 108 thymine 266 290 188 184 189 255 215 124 372 139 221 281 241 229 216 468 231 225 170 153 289 200 247 125 123 287 207 240 362 250 209 179 thymidine 573 816 395 371 357 543 285 224 912 395 394 482 685 372 344 955 626 722 358 390 727 758 495 459 237 445 551 607 1019 433 464 529 threonine 25512 17104 33211 37118 32939 29057 28219 32582 39845 32479 37630 34901 39846 28998 25007 16664 29661 23007 28308 10401 33199 25957 19490 44808 11261 12313 17773 12366 25001 13077 25165 12626 threonic acid 6222 5056 5827 8512 3771 3894 4799 5888 4282 8531 8780 8404 4349 4946 6991 3529 5505 7172 5992 4633 10447 6588 7457 9907 5773 9365 8246 7074 8506 6891 9473 6735 taurine 1845 2611 4630 5889 3353 3986 4135 6075 11363 9757 7810 18949 3968 3620 3142 2037 2251 3106 4278 3047 8371 2595 4630 8297 1525 1558 2211 2935 6815 3176 5174 7415 tartaric acid 303 715 609 1126 488 113 419 413 1050 748 1785 403 267 968 358 198 246 722 139 108 658 104 72 459 55 100 136 146 65 101 135 92 sucrose 321 138 169 133 54 91 592 51 136 141 57 132 182 71 161 49 106 61 64 57 66 45 143 95 33 120 155 140 258 67 100 193 succinic acid 10231 3757 9278 8472 3633 6407 8734 10007 13238 18862 18289 17304 10824 11693 14780 7544 6412 20582 10503 9132 20060 14895 17151 19104 4476 12157 4845 8587 13129 8753 10646 10836 stearic acid 214353 209049 155577 195528 175428 170527 175570 156460 156343 195464 229657 177934 203538 161521 167780 247819 204957 190006 207752 162028 140231 194384 204427 193994 174934 179856 213046 139946 178208 139544 270512 231805 sorbitol 2155 1109 1256 1648 1036 1163 1367 1565 1795 1838 2478 2449 1968 1514 1656 1474 1109 2344 1375 1169 2609 2248 1814 2623 2070 1336 2420 1250 1796 2433 1931 1778 shikimic acid 1748 1699 632 1109 415 938 1555 706 549 616 327 253 1055 1415 780 758 1580 1042 1474 2800 445 2321 1225 217 2208 2286 1775 1198 2699 1964 2142 1237 serine 28556 21761 37402 40967 32239 35091 27605 29134 75178 32385 36891 35426 35090 29365 26974 37182 24281 23980 29768 13567 39628 29650 29738 38890 13240 18198 18759 13701 26240 17731 24787 16185 saccharic acid 158 170 266 149 163 197 221 289 100 219 372 545 265 186 328 127 194 325 229 256 246 200 284 242 231 310 244 258 353 239 360 284 ribose 308 298 317 274 203 282 184 249 370 376 392 317 342 298 285 195 327 244 154 165 339 296 420 357 203 268 270 368 354 218 406 323 ribitol 257 187 296 290 224 635 553 844 640 269 197 123 368 237 320 262 91 319 189 277 396 291 337 258 99 228 225 222 312 151 1242 174 pyruvic acid 6270 5196 2650 6451 2325 7145 1044 1554 3370 1883 7094 5760 5457 644 2633 2602 1735 656 3623 697 8059 4794 4767 10167 237 35 329 245 419 510 705 193 pyrophosphate 4520 3917 3671 2042 3020 1632 2044 2158 1799 1477 3477 4602 4837 5888 3373 2918 3155 3909 3460 2188 2569 2119 2033 2377 3835 3719 3399 4117 2642 4953 1608 3901 pseudo uridine 1391 991 1145 1160 673 999 837 1066 868 830 1062 934 1304 807 1082 820 1235 1032 994 1045 1466 1348 1235 880 740 1117 1373 983 1163 1116 1047 1267 propane-1,3-diol NIST 1556 1372 1975 1679 1456 1658 1380 1470 1516 2009 2269 2125 1612 1561 1967 1671 1720 1686 1839 1590 2139 1860 1596 2218 1396 2062 1464 1342 1608 1479 1670 1609 proline 2665 6105 16413 51933 45369 22124 32860 45779 147051 35643 52769 25998 8377 13920 2582 4580 1660 782 14497 3316 46732 9831 19993 40846 657 242 2239 529 38133 3366 19844 5995 pipecolinic acid 240 394 234 868 352 327 468 453 340 470 476 559 684 240 431 209 120 162 504 292 884 317 521 445 841 250 808 909 3759 1787 754 1290 phosphate 228915 159808 172578 184979 111543 187514 138412 128860 168738 171498 174685 149570 204696 145390 168296 168582 139136 159111 175778 95381 186540 155528 169177 223669 93168 151917 116232 122440 161933 125123 141413 145050 phenylethylamine 230 39 114 231 92 117 101 104 987 137 99 213 187 118 51 409 173 103 100 163 194 199 329 81 203 92 138 185 473 131 291 228 phenylalanine 14805 8291 17790 18104 13035 17145 11256 16734 34974 17125 20605 18804 19286 16884 12576 17013 14256 16179 12760 11090 19726 14667 14618 23565 8358 11274 11323 8750 18120 12033 15630 12798 pelargonic acid 7852 7054 5839 5675 6328 5802 5894 5471 6553 6850 5712 7457 6138 7291 5020 6836 5941 6556 5985 5826 7135 5830 6064 8009 4921 6906 5617 3988 5352 3878 5787 4594 parabanic acid NIST 1855 1360 1478 432 652 376 338 413 355 260 872 1029 1561 1134 2442 1556 1568 2828 681 716 614 796 412 699 2516 2729 2117 3029 633 1439 798 1250 palmitoleic acid 28403 17234 10140 39798 9704 18813 20537 28024 10878 10710 7130 12535 36813 14645 14366 36102 22163 15971 13808 12196 10434 21357 13887 8670 6669 15586 7737 7539 8017 12315 14302 10049 palmitic acid 47556 39207 29110 43903 30244 33115 33013 32160 28329 31875 37499 35837 45217 32300 32757 51571 40657 37472 36216 29178 28495 40200 37814 32379 29520 37752 35145 27471 31213 28799 43902 36973 oxoproline 67556 37953 71506 61911 49478 60827 44088 59746 108474 85904 87445 107025 60401 57867 66030 62173 41362 49314 62100 39354 89623 49323 60883 92876 32606 46872 42409 37827 64469 53561 49542 52035 oxalic acid 62345 45958 41070 20656 24429 19108 12467 19574 11603 11937 22982 35084 56536 38483 69740 53026 67655 100303 26272 29691 19602 26801 15205 22090 71814 80461 56495 86846 17652 1555 18080 32118 ornithine 3802 4824 10948 11633 8589 8198 8402 10859 23915 7986 12609 8337 4914 7601 2449 4496 5562 5109 7345 4489 11057 5407 7265 12536 4253 1864 3915 2356 12839 2959 7514 3993 oleic acid 4018 2468 2393 4957 1230 3277 2217 2942 2418 2042 1754 2560 4598 1964 2762 6020 10297 8900 7149 5483 5034 9273 9941 4842 1506 3495 2345 1952 2517 2423 3273 2131 octadecanol 220 212 146 135 312 255 225 266 230 166 368 902 200 138 1300 1149 191 198 371 297 423 253 314 298 138 1160 364 113 209 263 309 252 N-methylalanine 7473 3565 4128 7053 4403 5853 6641 6265 7078 5209 6012 8170 6597 6819 4473 3628 3120 3395 4771 2635 13752 3526 4731 4731 1745 1520 3373 2652 3772 2459 3004 2727 nicotinic acid 2304 2174 1308 569 1478 157 924 275 627 811 1577 2954 2312 2534 1855 2188 1689 1350 984 1158 876 867 307 1933 3989 2177 1920 1845 1964 958 824 912 nicotinamide 345 207 588 398 153 418 441 455 400 885 836 1041 451 181 931 164 413 304 956 238 646 212 346 475 341 407 303 458 279 411 398 413 N-acetylglycine NIST 562 170 182 193 119 246 159 231 143 144 259 229 501 592 280 338 178 247 294 280 165 435 395 179 195 159 244 201 188 401 257 174 n-acetylglutamate 439 226 442 488 451 518 340 226 700 417 379 280 511 378 562 592 118 153 438 266 623 406 405 742 179 383 242 278 412 624 328 305 myristic acid 121421 94752 40661 141498 58090 55179 94110 92211 54899 40745 42799 53957 111492 80536 54644 108270 69644 58099 55744 33349 44172 58900 55706 46110 16339 27015 11084 16527 22301 21213 26570 20260 myo-inositol 4112 2801 6268 4618 2976 3731 4614 3761 4291 5581 7997 7287 6711 4998 6150 2860 3108 5583 5821 3393 5607 8810 7419 5660 9424 16985 9751 12526 15210 14219 15212 14918 methionine sulfoxide 1326 1192 1485 1749 1514 808 1108 915 1692 1201 1655 1705 1631 1833 1082 1195 1147 1306 1269 530 1486 745 1184 2024 1471 832 1164 945 1926 853 2186 703 methionine 7233 8375 14125 16442 17241 8922 12622 13293 25341 10115 19286 15821 11880 11475 10328 7228 11620 10417 9845 4490 11974 7840 6218 14590 5226 2699 6262 5564 11329 4836 8179 5028 mannose 26257 10538 13750 14198 9456 15403 10064 12959 11997 14276 14368 16046 20429 14571 12560 15278 12033 20853 14308 13469 17422 26179 28904 17961 14450 18023 24193 18715 24506 22537 24759 22754 malic acid 2963 1178 3865 3006 1670 2194 1734 2675 3915 5364 4765 6761 3134 3445 3572 3066 2590 2850 2470 1598 3594 4206 2050 4159 1158 3637 1662 2263 3237 1902 2305 2486 lyxitol 255 462 135 593 440 200 553 844 640 94 819 829 326 937 457 343 655 602 745 407 1453 1080 685 857 792 561 817 783 1320 592 1242 490 lysine 42329 42875 68665 65890 64179 35776 46814 45304 81206 40269 73092 65811 51860 72481 20562 18915 35858 41455 45898 24319 77804 48247 56877 83053 16638 10347 17982 9216 44911 12847 24207 18268 linolenic acid 1253 878 1160 1661 523 4174 778 981 1391 1090 1028 1404 1394 751 1042 2700 3117 2479 2097 1722 1697 2765 2744 1520 429 3956 3335 3177 1276 1027 1077 2983 linoleic acid 1046 839 2437 1313 481 3332 747 879 2811 2314 2239 2985 1166 791 2923 5670 649 500 490 445 405 557 647 269 1705 3297 2828 2581 3454 2954 4415 2587 leucine 86967 59873 117986 79944 92094 81060 67001 114542 165210 85808 146911 123111 125899 100316 84062 86860 82099 93356 91923 67946 121782 69941 72516 126427 50164 42130 66194 61889 123962 77826 82669 82006 lauric acid 161774 137796 45804 182534 81138 57809 148978 117457 68516 43577 47795 64025 143229 129648 60706 124767 75916 61935 58963 29797 46919 54375 54882 46275 2172 2522 2711 2353 2217 1927 2900 1957 lactic acid 349268 239346 500368 428461 296620 364047 383821 477474 524005 347676 678858 576352 179786 327367 556882 353950 256939 439000 453352 258670 560252 490036 486511 662104 210472 388752 200009 253995 438949 341830 358101 412819 lactamide 310 165 434 267 203 140 221 355 425 356 567 540 370 310 563 292 231 400 275 245 418 420 331 461 207 324 139 170 360 218 289 297 isothreonic acid 732 455 934 704 429 713 505 688 495 973 1033 862 725 441 1107 443 820 492 946 384 1319 893 625 882 357 484 479 332 502 396 396 450 isoleucine 45573 28913 64980 60328 50767 52253 33609 65732 93691 46568 76482 62022 66044 56896 42032 45807 50626 51512 41806 36148 55600 40917 42541 74084 28265 31589 36230 33080 57846 40747 50411 46025 isocitric acid 1410 999 1335 1632 796 1259 1029 1099 1252 1571 1863 2298 1744 1427 1434 1150 1524 1150 1391 630 1914 1519 1246 1588 597 1309 1124 1049 1396 1204 1411 1135 hypoxanthine 208 248 132 115 93 136 95 320 170 419 146 287 195 237 298 102 146 911 99 157 423 279 168 475 580 590 176 1585 696 2108 625 2213 hydroxylamine 1018 1109 1347 776 835 407 654 708 953 629 952 811 993 1148 1026 1098 1069 1099 999 948 813 866 696 855 1297 1139 866 744 757 683 490 867 histidine 4747 6317 5324 18351 2239 8605 11238 4232 20370 6801 6166 16347 7826 6326 1962 1918 6537 7189 9864 3449 20530 11873 13919 23325 2717 853 1887 729 5801 1137 8084 4970 hippuric acid 377 730 94 258 655 702 76 175 447 764 295 76 941 347 80 241 667 264 852 452 379 124 130 907 255 434 178 213 323 168 510 230 hexuronic acid 1256 521 762 798 445 953 670 737 833 1178 1329 1291 1223 639 928 487 1215 1982 1318 683 1975 878 996 1508 927 2306 1051 1184 1375 1096 2030 1208 hexitol 1120 964 1602 1706 488 1191 773 941 1027 1512 1500 1240 1503 1472 1268 864 977 1147 1202 826 1724 1550 1308 1750 300 1169 768 969 648 885 1218 1439 heptadecanoic acid 2803 2385 2076 2278 1984 2175 1885 1898 2475 2686 3025 2637 2491 1882 2172 3177 2891 2955 3008 2346 2300 2696 3094 3245 2248 2616 2995 1968 2337 1998 3288 2871 glycolic acid 5003 3268 3546 3069 3103 3164 2471 3255 4440 5202 4489 5074 3647 3611 3930 4016 3207 3947 3787 2442 3500 4894 4012 4299 3797 5616 4406 3612 6674 3712 5136 3228 glycine 32185 23174 30381 90613 43773 59836 56720 72921 77904 67178 47495 44194 38003 27257 30945 37625 21943 26514 52549 30613 60470 47681 66198 56837 18111 17528 33983 18001 82806 44870 78184 51147 glycerol-alpha-phosphate 1527 839 1360 1372 837 1002 1015 1248 1869 2091 1980 3620 1568 1234 1830 993 753 1370 878 1457 1886 1296 1221 1877 467 917 700 1223 1015 844 1127 1165 glycerol 178364 196369 216675 299332 151536 300124 229730 227594 246790 163330 193468 183794 223719 164279 228964 291511 251680 205873 207215 110772 239279 213173 199429 174310 82652 178767 88448 85879 104127 155985 127994 111479 glyceric acid 1954 1391 1958 2428 844 1842 1159 1563 2322 2437 2227 2544 2121 2214 1688 1630 1492 1934 1727 991 3220 2132 2209 2978 725 856 871 825 1603 573 1071 1122 glutaric acid 142 86 148 131 92 112 122 169 200 144 183 155 197 167 199 148 96 196 144 183 185 134 124 264 101 174 108 188 155 77 221 168 glutamine 46989 39302 86941 121317 42550 78715 71369 117737 121591 96532 153468 93741 53602 74049 38732 29593 57936 65714 82997 38731 107247 66477 110838 104913 29560 21920 31258 19535 106288 29558 72863 61577 glutamic acid 5593 2892 4601 7496 4134 5728 3710 5544 10106 9128 6240 13161 4927 4968 5184 6014 3224 4053 4153 1951 5355 4054 3399 7351 3151 2371 5188 3928 7535 3525 3462 7067 glucose-6-phosphate 715 229 648 557 391 408 412 302 627 912 1165 1465 275 293 598 355 202 310 279 325 450 279 228 360 272 408 305 418 323 355 330 422 glucose 1056701 782173 935189 1080912 607315 955549 1061170 1005827 832155 1091004 1064076 836542 1066422 1198223 1145868 745027 966529 1228131 1012355 1201166 1096477 1481209 1168913 970298 825281 1204200 869493 791070 1545274 977979 1210223 1022236 glucoheptulose 1011 472 577 656 463 520 544 666 857 1144 1233 1089 1081 1128 944 486 579 748 727 297 1003 876 570 1456 431 492 462 518 755 316 478 432 gamma-aminobutyric acid 1040 514 747 411 266 193 237 393 1155 351 555 786 946 392 1252 848 1001 1223 286 202 300 300 158 391 1023 1166 1371 1728 330 807 277 604 fumaric acid 446 340 385 870 382 690 425 1115 1029 1357 673 839 383 487 457 434 255 225 414 282 980 785 696 864 168 407 275 188 576 500 836 598 fucose 196 270 341 328 311 274 181 311 362 273 397 614 365 320 393 275 314 231 294 172 292 439 442 464 193 401 247 404 375 429 539 346 fructose 6919 1975 3561 3483 1708 2426 2217 2325 7136 7831 4660 4345 3645 5396 3437 4334 1972 3066 3647 1396 7176 4462 5080 9387 1350 3110 1988 1671 4243 1895 2958 2335 dodecanoic acid, isopropanol ester NIST 122 229 195 274 90 202 113 149 157 110 87 287 135 69 76 235 204 185 206 66 274 138 152 262 245 257 190 222 299 323 191 200 diacetone alcohol NIST 4508 4987 5338 5491 4507 4834 3050 2012 5628 3910 5729 2655 4288 3491 4705 3024 4532 4381 3739 3191 3181 4763 4378 5558 2875 3611 2735 2702 2699 2554 2458 3211 cystine 667 2041 650 2900 2155 1033 2922 2964 834 2145 2944 2412 404 642 508 152 1747 1177 1262 1280 3030 1633 1651 2578 1834 331 1948 846 4361 883 4335 2968 cysteine 1155 1102 785 1722 1042 3892 1565 2464 1699 2957 4251 7596 713 644 2224 3585 1112 2088 1036 1783 2490 1324 1270 2781 632 941 1087 1038 2060 1019 1869 1819 creatinine 2472 2462 4731 12759 7224 7555 7072 9176 10404 8738 9144 5230 5068 4542 3944 2673 3916 5390 6458 3167 9641 8394 11603 7105 3356 4239 7105 6409 17113 8446 13325 9122 conduritol-beta-epoxide minor 264 177 210 149 138 172 151 133 187 175 252 252 228 120 224 148 156 221 190 170 228 246 183 298 538 461 537 765 1470 442 1206 535 citrulline 596 684 1028 965 830 702 728 850 993 998 1074 1170 865 773 592 602 989 762 651 586 1206 883 734 1047 443 472 451 592 1141 715 870 847 citric acid 77259 39646 70028 89604 44008 58779 51238 69571 61444 82808 87204 95452 97707 85647 72869 76107 93924 74557 71954 37851 101769 101630 66705 89540 44371 91024 64293 57207 85439 64656 74758 67254 cholesterol 310484 238323 231172 259784 188659 176446 207104 224969 249769 277736 247648 227382 252795 254961 225985 236424 204404 228121 261581 202117 459066 220428 224710 386606 143078 128159 111591 77910 160698 105215 137947 135900 capric acid 973 824 442 819 575 518 916 646 581 549 694 772 822 1103 551 848 597 497 587 363 567 383 405 699 225 259 352 209 342 181 299 282 beta-sitosterol 308 165 575 346 201 458 272 167 632 454 372 435 202 295 364 339 389 208 384 271 802 253 422 459 582 427 277 263 362 316 364 480 benzoic acid 3504 2939 2724 2748 2934 2362 2751 2487 2752 2936 3277 3218 3383 3016 3481 3005 3359 3161 3076 2196 2790 3251 2588 3464 3227 3248 3535 2864 3371 2784 3336 3026 aspartic acid 2354 2289 1777 4701 2119 2468 2033 2882 2973 2790 2756 4873 2235 2674 2333 1517 2303 1675 2099 922 4003 1844 2268 2306 1933 1153 3594 3004 3146 2621 1919 2785 asparagine 3561 3312 4901 6642 3636 5910 4319 5593 10149 6367 6371 5158 3460 3373 2092 3764 2741 2722 4440 4108 9322 6837 6820 6685 2186 2061 2833 1169 7514 3004 8024 6824 arachidonic acid 1049 742 1807 1205 718 1604 660 1126 1918 1685 1714 1508 1122 950 1739 2247 1068 717 1249 666 1102 669 900 1244 1047 1085 1117 759 1401 969 1067 1090 aminomalonate 2842 1854 2011 1547 1474 993 823 992 1742 1062 1975 2373 2810 1875 2189 2826 2075 2595 1773 1383 1376 2233 1720 1346 2070 2495 2772 1859 1843 1585 1153 1239 alpha-ketoglutarate 2340 737 2927 3172 1261 2307 955 2165 3200 2359 3002 3364 2216 1690 1911 3088 2789 1740 1770 690 2408 2530 883 3342 308 144 314 469 724 302 125 736 Alpha-D-Galactose 339780 371057 259694 473676 205589 326961 604760 306470 238287 262077 210888 233913 322087 599709 403546 213641 438930 298337 405444 754317 240061 684082 354577 238510 475816 579515 343474 275368 563329 409053 544197 254017 alloxanoic acid 57 216 138 122 65 76 115 147 126 75 113 188 137 103 132 138 149 208 74 118 84 101 143 70 275 145 206 248 159 63 113 166 allantoic acid 1009 538 539 517 289 514 303 595 446 499 375 364 835 513 592 592 512 533 571 456 902 763 790 547 528 882 725 563 1089 868 856 903 alanine-alanine 147 216 382 304 300 320 326 269 1493 495 346 260 309 303 253 346 248 339 286 341 409 355 273 448 239 227 319 131 351 286 277 202 alanine 202833 209572 354090 315225 279225 252124 232133 266799 523030 285235 449285 374505 233764 196006 257982 222491 182981 170789 316498 114824 392267 192299 210348 408880 125382 124606 138117 103710 224257 158035 174387 161422 adenosine-5-monophosphate 1059 487 507 764 584 768 736 753 606 641 1012 1963 1088 1965 635 215 486 662 1401 259 825 371 958 308 517 540 918 1391 729 1309 601 2101 aconitic acid 460 416 445 845 277 573 596 553 600 607 742 626 612 556 393 435 428 399 658 275 879 735 555 816 377 546 456 430 1185 304 742 432 acetophenone NIST 1995 2264 1884 1808 1947 1691 2242 2242 1422 1520 3915 3288 2152 1942 2223 1625 3170 1806 2890 2353 2591 2083 1686 2107 2515 1867 2868 2446 2040 1930 2072 2361 6-deoxyglucose 733 640 687 713 402 501 478 528 3207 547 651 690 777 1046 598 299 479 966 556 431 710 1452 1107 461 428 787 495 1020 894 717 842 680 4-hydroxybutyric acid 428 302 448 499 250 388 293 413 438 497 476 419 598 398 481 407 372 691 561 308 698 357 757 475 212 688 166 284 277 568 187 443 3-ureidopropionate 174 158 310 261 120 163 161 75 489 159 264 635 200 144 151 238 176 250 126 183 337 244 262 273 116 156 193 189 238 170 181 336 3-hydroxybutyric acid 37528 5171 12282 28235 5944 10112 29410 27498 12279 29383 20606 19960 36919 40765 24248 19667 13440 27783 15197 31618 14968 44381 81813 16510 4237 19021 12337 15182 16046 15832 20151 23866 3,6-anhydro-D-galactose 2557 742 1816 1326 1442 1059 1305 984 2452 2122 2516 2313 1807 1707 1758 1172 1191 1171 2019 870 1577 1681 1558 2621 676 1065 1035 601 1584 661 1234 1082 2-ketoisocaproic acid 2567 1399 6027 2730 1744 3024 1386 3335 4208 2720 5411 4491 2922 2297 2482 2678 4895 3726 3176 2697 4042 3431 2789 3426 1693 2086 1951 1671 2151 1938 1497 1822 2-ketoglucose dimethylacetal NIST 74 128 93 236 93 287 198 258 132 178 192 65 70 155 95 229 76 170 99 170 140 265 231 124 311 464 427 356 151 370 253 295 2-hydroxyglutaric acid 533 302 474 609 259 388 93 473 523 586 567 505 503 275 461 463 472 464 461 273 601 451 194 678 201 275 244 276 517 95 428 286 2-hydroxy-2-methylbutanoic acid 756 560 939 1045 501 654 678 984 572 948 1148 1101 928 862 969 534 1153 943 1250 736 1389 771 894 1334 450 452 425 442 471 526 374 548 2-deoxytetronic acid NIST 3800 2456 2526 3128 2237 3111 2211 2702 1854 1616 2095 2280 2629 2901 1771 1582 1875 2641 2464 2189 5370 2826 2846 2689 984 1076 1047 780 1241 1357 890 1049 2-deoxytetronic acid 421 285 361 245 205 267 233 255 172 294 291 287 335 263 226 184 284 267 308 155 303 277 248 319 283 321 315 261 316 345 281 194 2,4-diaminobutyric acid 1553 1215 1704 994 1013 1137 654 1399 782 545 1598 1590 1561 1501 1408 1292 2463 4321 1238 1283 1159 1165 676 1260 1245 939 1012 876 613 599 693 865 2,3-dihydroxybutanoic acid NIST 645 298 288 290 232 437 355 397 313 404 403 515 213 518 379 318 371 422 296 245 447 550 410 414 163 244 178 189 253 174 239 316 1-monoolein 367 340 955 418 391 6579 6286 5984 5913 595 822 818 736 486 654 582 626 564 478 402 445 451 312 649 437 635 585 538 615 454 5799 525 1,5-anhydroglucitol 32544 23007 22843 28858 21581 21487 26104 25826 19600 25389 28192 26932 28539 25642 24447 22918 22729 27452 28151 14154 27091 26648 27075 30625 18122 29563 25186 19328 27659 23076 27221 23724 2,5-dihydroxypyrazine NIST 1754 998 997 1662 1131 881 2023 2775 1631 5401 4577 8423 1565 1328 3906 1001 1200 2471 1342 2704 3382 2610 1935 4213 822 1864 845 1322 1558 1055 2425 1546 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name ret index quant mz KEGG id PubChem id InChI key xylulose NIST 553450 173 C00312 439205 LQXVFWRQNMEDEE-PYHARJCCSA-N xylose 543267 103 C00181 135191 SRBFZHDQGSBBOR-IOVATXLUSA-N xylitol 567437 217 C00379 6912 HEBKCHPVOIAQTA-NGQZWQHPSA-N valine 313502 144 C00183 6287 KZSNJWFQEVHDMF-BYPYZUCNSA-N uric acid 730691 441 C00366 1175 LEHOTFFKMJEONL-UHFFFAOYSA-N urea 332913 189 C00086 1176 XSQUKJJJFZCRTK-UHFFFAOYSA-N uracil 385735 241 C00106 1174 ISAKRJDGNUQOIC-UHFFFAOYSA-N tyrosine 671252 218 C00082 6057 OUYCCCASQSFEME-QMMMGPOBSA-N tryptophan 780482 202 C00078 6305 QIVBCDIJIAJPQS-VIFPVBQESA-N trans-4-hydroxyproline 484934 140 C01157 5810 PMMYEEVYMWASQN-DMTCNVIQSA-N tocopherol alpha- 1066526 237 C00376 638015 NCYCYZXNIZJOKI-OVSJKPMPSA-N thymine 420133 255 C00178 1135 RWQNBRDOKXIBIV-UHFFFAOYSA-N thymidine 349402 170 C00214 5789 IQFYYKKMVGJFEH-XLPZGREQSA-N threonine 409568 218 C00188 6288 AYFVYJQAPQTCCC-GBXIJSLDSA-N threonic acid 497572 292 C01620 5460407 JPIJQSOTBSSVTP-STHAYSLISA-N taurine 556690 326 C00245 1123 XOAAWQZATWQOTB-UHFFFAOYSA-N tartaric acid 534291 292 C00898 444305 FEWJPZIEWOKRBE-JCYAYHJZSA-N sucrose 915139 271 C00089 5988 CZMRCDWAGMRECN-UGDNZRGBSA-N succinic acid 370608 247 C00042 1110 KDYFGRWQOYBRFD-UHFFFAOYSA-N stearic acid 787622 117 C01530 5281 QIQXTHQIDYTFRH-UHFFFAOYSA-N sorbitol 667922 217 C00794 5780 FBPFZTCFMRRESA-JGWLITMVSA-N shikimic acid 611100 204 C00493 8742 JXOHGGNKMLTUBP-HSUXUTPPSA-N serine 395020 218 C00065 5951 MTCFGRXMJLQNBG-REOHCLBHSA-N saccharic acid 699211 333 C00818 33037 DSLZVSRJTYRBFB-LLEIAEIESA-N ribose 553135 217 C00121 5779 HMFHBZSHGGEWLO-SOOFDHNKSA-N ribitol 575497 217 C00474 827 HEBKCHPVOIAQTA-ZXFHETKHSA-N pyruvic acid 211003 174 C00022 1060 LCTONWCANYUPML-UHFFFAOYSA-N pyrophosphate 547021 451 C00013 1023 XPPKVPWEQAFLFU-UHFFFAOYSA-N pseudo uridine 813899 217 C02067 15047 PTJWIQPHWPFNBW-GBNDHIKLSA-N propane-1,3-diol NIST 214380 177 C02457 10442 YPFDHNVEDLHUCE-UHFFFAOYSA-N proline 364716 142 C00148 145742 ONIBWKKTOPOVIA-BYPYZUCNSA-N pipecolinic acid 404121 156 736316 HXEACLLIILLPRG-RXMQYKEDSA-N phosphate 345365 314 C00009 1004 NBIIXXVUZAFLBC-UHFFFAOYSA-N phenylethylamine 510327 174 C05332 1001 BHHGXPLMPWCGHP-UHFFFAOYSA-N phenylalanine 537804 218 C00079 6140 COLNVLDHVKWLRT-QMMMGPOBSA-N pelargonic acid 399229 117 C01601 8158 FBUKVWPVBMHYJY-UHFFFAOYSA-N parabanic acid NIST 464991 100 C00802 67126 ZFLIKDUSUDBGCD-UHFFFAOYSA-N palmitoleic acid 704511 311 C08362 445638 SECPZKHBENQXJG-FPLPWBNLSA-N palmitic acid 713809 313 C00249 985 IPCSVZSSVZVIGE-UHFFFAOYSA-N oxoproline 485935 156 C01879 7405 ODHCTXKNWHHXJC-VKHMYHEASA-N oxalic acid 260513 190 C00209 971 MUBZPKHOEPUJKR-UHFFFAOYSA-N ornithine 619548 142 C00077 6262 AHLPHDHHMVZTML-BYPYZUCNSA-N oleic acid 781527 129 C00712 445639 ZQPPMHVWECSIRJ-KTKRTIGZSA-N octadecanol 755409 327 8221 GLDOVTGHNKAZLK-UHFFFAOYSA-N N-methylalanine 286855 130 C02721 5288725 GDFAOVXKHJXLEI-VKHMYHEASA-N nicotinic acid 353934 180 C00253 938 PVNIIMVLHYAWGP-UHFFFAOYSA-N nicotinamide 469827 179 C00153 936 DFPAKSUCGFBDDF-UHFFFAOYSA-N N-acetylglycine NIST 356109 174 10972 OKJIRPAQVSHGFK-UHFFFAOYSA-N n-acetylglutamate 477776 158 C00624 70914 RFMMMVDNIPUKGG-YFKPBYRVSA-N myristic acid 634414 117 C06424 11005 TUNFSRHWOTWDNC-UHFFFAOYSA-N myo-inositol 730022 305 C00137 892 CDAISMWEOUEBRE-UHFFFAOYSA-N methionine sulfoxide 637588 128 C02989 158980 QEFRNWWLZKMPFJ-YGVKFDHGSA-N methionine 483560 176 C00073 6137 FFEARJCKVFRZRR-BYPYZUCNSA-N mannose 645856 205 C00159 18950 WQZGKKKJIJFFOK-QTVWNMPRSA-N malic acid 463180 233 C00711 525 BJEPYKJPYRNKOW-UHFFFAOYSA-N lyxitol 573587 217 C00532 439255 HEBKCHPVOIAQTA-IMJSIDKUSA-N lysine 663483 156 C00047 5962 KDXKERNSBIXSRK-YFKPBYRVSA-N linolenic acid 780376 108 C06427 5280934 DTOSIQBPPRVQHS-PDBXOOCHSA-N linoleic acid 777414 150 C01595 5280450 OYHQOLUKZRVURQ-HZJYTTRNSA-N leucine 346101 158 C00123 6106 ROHFNLRQFUQHCH-YFKPBYRVSA-N lauric acid 547840 117 C02679 3893 POULHZVOKOAJMA-UHFFFAOYSA-N lactic acid 217657 191 C01432 612 JVTAAEKCZFNVCJ-UHFFFAOYSA-N lactamide 265698 232 94220 SXQFCVDSOLSHOQ-UHFFFAOYSA-N isothreonic acid 489385 292 C00639 151152 JPIJQSOTBSSVTP-GBXIJSLDSA-N isoleucine 359251 158 C00407 6306 AGPKZVBTJJNPAG-WHFBIAKZSA-N isocitric acid 617338 245 C00451 5318532 ODBLHEXUDAPZAU-ZAFYKAAXSA-N hypoxanthine 619128 265 C00262 790 FDGQSTZJBFJUBT-UHFFFAOYSA-N hydroxylamine 253158 146 C00192 787 AVXURJPOCDRRFD-UHFFFAOYSA-N histidine 663790 154 C00135 6274 HNDVDQJCIGZPNO-YFKPBYRVSA-N hippuric acid 636836 206 C01586 464 QIAFMBKCNZACKA-UHFFFAOYSA-N hexuronic acid 667373 160 152867 IAJILQKETJEXLJ-UHFFFAOYSA-N hexitol 704741 217 C00392 453 FBPFZTCFMRRESA-UHFFFAOYSA-N heptadecanoic acid 751309 117 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N glycolic acid 227636 177 C00160 757 AEMRFAOFKBGASW-UHFFFAOYSA-N glycine 368707 248 C00037 750 DHMQDGOQFOQNFH-UHFFFAOYSA-N glycerol-alpha-phosphate 590747 357 C03189 754 AWUCVROLDVIAJX-UHFFFAOYSA-N glycerol 344466 205 C00116 753 PEDCQBHIVMGVHV-UHFFFAOYSA-N glyceric acid 377495 189 C00258 439194 RBNPOMFGQQGHHO-UWTATZPHSA-N glutaric acid 421596 261 C00489 743 JFCQEDHGNNZCLN-UHFFFAOYSA-N glutamine 600315 156 C00064 5961 ZDXPYRJPNDTMRX-VKHMYHEASA-N glutamic acid 529100 246 C00025 33032 WHUUTDBJXJRKMK-VKHMYHEASA-N glucose-6-phosphate 810287 387 C01172 439427 NBSCHQHZLSJFNQ-VFUOTHLCSA-N glucose 659798 319 C00221 64689 WQZGKKKJIJFFOK-VFUOTHLCSA-N glucoheptulose 828606 217 C02076 5459879 HSNZZMHEPUFJNZ-SHUUEZRQSA-N gamma-aminobutyric acid 364801 102 C00334 119 BTCSSZJGUNDROE-UHFFFAOYSA-N fumaric acid 390016 245 C00122 444972 VZCYOOQTPOCHFL-OWOJBTEDSA-N fucose 578299 160 C02095 439650 SHZGCJCMOBCMKK-FPRJBGLDSA-N fructose 639442 307 C02336 439709 RFSUNEUAIZKAJO-ARQDHWQXSA-N dodecanoic acid, isopropanol ester NIST 536494 200 UJPPXNXOEVDSRW-UHFFFAOYSA-N diacetone alcohol NIST 208867 115 31256 SWXVUIWOUIDPGS-UHFFFAOYSA-N cystine 804619 218 C01420 595 LEVWYRKDKASIDU-UHFFFAOYSA-N cysteine 500158 220 C00097 5862 XUJNEKJLAYXESH-REOHCLBHSA-N creatinine 502599 115 C00791 588 DDRJAANPRJIHGJ-UHFFFAOYSA-N conduritol-beta-epoxide minor 675635 318 9989541 ZHMWOVGZCINIHW-SPHYCDKFSA-N citrulline 621404 157 C00327 9750 RHGKLRLOHDJJDR-BYPYZUCNSA-N citric acid 617342 273 C00158 311 KRKNYBCHXYNGOX-UHFFFAOYSA-N cholesterol 1076014 129 C00187 5997 HVYWMOMLDIMFJA-DPAQBDIFSA-N capric acid 452386 229 C01571 2969 GHVNFZFCNZKVNT-UHFFFAOYSA-N beta-sitosterol 1128225 129 C01753 222284 KZJWDPNRJALLNS-VJSFXXLFSA-N benzoic acid 338990 179 C00180 243 WPYMKLBDIGXBTP-UHFFFAOYSA-N aspartic acid 480387 232 C00049 5960 CKLJMWTZIZZHCS-REOHCLBHSA-N asparagine 553078 188 C00152 6267 DCXYFEDJOCDNAF-REOHCLBHSA-N arachidonic acid 834339 91 C00219 444899 YZXBAPSDXZZRGB-DOFZRALJSA-N aminomalonate 455754 218 C00872 100714 JINBYESILADKFW-UHFFFAOYSA-N alpha-ketoglutarate 507392 198 C00026 51 KPGXRSRHYNQIFN-UHFFFAOYSA-N Alpha-D-Galactose 649148 204 C00738 206 WQZGKKKJIJFFOK-UHFFFAOYSA-N alloxanoic acid 584472 331 94146 BXTYRIKKNHXERN-UHFFFAOYSA-N allantoic acid 647797 428 NUCLJNSWZCHRKL-UHFFFAOYSA-N alanine-alanine 522546 116 C00993 5484352 DEFJQIDDEAULHB-IMJSIDKUSA-N alanine 244189 116 C00041 5950 QNAYBMKLOCPYGJ-REOHCLBHSA-N adenosine-5-monophosphate 1038688 169 C00020 6083 UDMBCSSLTHHNCD-KQYNXXCUSA-N aconitic acid 586815 229 C00417 643757 GTZCVFVGUGFEME-IWQZZHSRSA-N acetophenone NIST 238615 105 C07113 7410 KWOLFJPFCHCOCG-UHFFFAOYSA-N 6-deoxyglucose 573663 117 C08352 441480 SHZGCJCMOBCMKK-DVKNGEFBSA-N 4-hydroxybutyric acid 325027 233 C00989 10413 SJZRECIVHVDYJC-UHFFFAOYSA-N 3-ureidopropionate 554966 161 JSJWCHRYRHKBBW-UHFFFAOYSA-N 3-hydroxybutyric acid 278829 191 C01089 92135 WHBMMWSBFZVSSR-GSVOUGTGSA-N 3,6-anhydro-D-galactose 590619 231 C06474 16069996 WZYRMLAWNVOIEX-BGPJRJDNSA-N 2-ketoisocaproic acid 310761 89 C00233 70 BKAJNAXTPSGJCU-UHFFFAOYSA-N 2-ketoglucose dimethylacetal NIST 456913 234 159630 DCNMIDLYWOTSGK-HSUXUTPPSA-N 2-hydroxyglutaric acid 506306 247 C02630 43 HWXBTNAVRSUOJR-UHFFFAOYSA-N 2-hydroxy-2-methylbutanoic acid 264833 145 95433 MBIQENSCDNJOIY-UHFFFAOYSA-N 2-deoxytetronic acid NIST 390517 117 192742 UFYGCFHQAXXBCF-UHFFFAOYSA-N 2-deoxytetronic acid 433456 189 150929 DZAIOXUZHHTJKN-UHFFFAOYSA-N 2,4-diaminobutyric acid 441621 100 C03283 134490 OGNSCSPNOLGXSM-VKHMYHEASA-N 2,3-dihydroxybutanoic acid NIST 384796 292 250402 LOUGYXZSURQALL-UHFFFAOYSA-N 1-monoolein 952623 129 5283468 RZRNAYUHWVFMIP-KTKRTIGZSA-N 1,5-anhydroglucitol 633969 217 C07326 64960 MPCAJMNYNOGXPB-SLPGGIOYSA-N 2,5-dihydroxypyrazine NIST 397526 241 23368901 USHRADXTTYICIJ-UHFFFAOYSA-N METABOLITES_END #END