#METABOLOMICS WORKBENCH juliehaines_20251202_073101 DATATRACK_ID:6801 STUDY_ID:ST004414 ANALYSIS_ID:AN007382 PROJECT_ID:PR002788 VERSION 1 CREATED_ON December 2, 2025, 10:17 am #PROJECT PR:PROJECT_TITLE Altered Hepatic Metabolism in Down Syndrome PR:PROJECT_SUMMARY Trisomy 21 (T21) gives rise to Down syndrome (DS), the most commonly occurring PR:PROJECT_SUMMARY chromosomal abnormality in humans. T21 affects nearly every organ and tissue PR:PROJECT_SUMMARY system in the body, predisposing individuals with DS to congenital heart PR:PROJECT_SUMMARY defects, autoimmunity, and Alzheimer’s disease, among other co-occurring PR:PROJECT_SUMMARY conditions. Here, using multi-omic analysis of plasma from more than 400 people, PR:PROJECT_SUMMARY we report broad metabolic changes in the population with DS typified by PR:PROJECT_SUMMARY increased bile acid levels and protein signatures of liver dysfunction. In a PR:PROJECT_SUMMARY mouse model of DS, we demonstrate conservation of perturbed bile acid metabolism PR:PROJECT_SUMMARY accompanied by liver pathology. Bulk RNA-sequencing revealed widespread impacts PR:PROJECT_SUMMARY of the Dp16 model on hepatic metabolism and inflammation, while single-cell PR:PROJECT_SUMMARY transcriptomics highlighted cell types associated with these observations. PR:PROJECT_SUMMARY Modulation of dietary fat profoundly impacted gene expression, bile acids, and PR:PROJECT_SUMMARY liver pathology. Overall, these data represent evidence for altered hepatic PR:PROJECT_SUMMARY metabolism in DS that could be modulated by diet. PR:INSTITUTE University of Colorado Anschutz Medical Campus PR:LABORATORY Lab of Angelo D'Alessandro in collaboration with labs of Kelly Sullivan and PR:LABORATORY Joaquin Espinosa PR:LAST_NAME Haines PR:FIRST_NAME Julie PR:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA PR:EMAIL julie.haines@cuanschutz.edu PR:PHONE 3037243339 #STUDY ST:STUDY_TITLE Plasma metabolomics characterization of the impact of high fat diet on the Down ST:STUDY_TITLE syndrome mouse model Dp16 versus WT mice ST:STUDY_SUMMARY WT or Dp16 mice were fed control or high-fat diet for 8 weeks beginning at 28 ST:STUDY_SUMMARY days of age. Plasma was obtained at sacrifice and metabolites and oxylipins were ST:STUDY_SUMMARY measured by mass spectrometry. HFD-fed Dp16 animals revealed a strong ST:STUDY_SUMMARY dysregulation in bile acid metabolism not seen in HFD-fed WT animals. ST:INSTITUTE University of Colorado Anschutz Medical Campus ST:LAST_NAME Haines ST:FIRST_NAME Julie ST:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA ST:EMAIL julie.haines@cuanschutz.edu ST:PHONE 3037243339 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:GENDER Male and female #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 - 1 Genotype:Dp16 | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-1 .raw SUBJECT_SAMPLE_FACTORS - 2 Genotype:WT | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-2 .raw SUBJECT_SAMPLE_FACTORS - 3 Genotype:Dp16 | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-3 .raw SUBJECT_SAMPLE_FACTORS - 4 Genotype:WT | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-4 .raw SUBJECT_SAMPLE_FACTORS - 5 Genotype:Dp16 | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-5 .raw SUBJECT_SAMPLE_FACTORS - 6 Genotype:Dp16 | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-6 .raw SUBJECT_SAMPLE_FACTORS - 7 Genotype:Dp16 | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-7 .raw SUBJECT_SAMPLE_FACTORS - 8 Genotype:WT | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-8 .raw SUBJECT_SAMPLE_FACTORS - 9 Genotype:Dp16 | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-9 .raw SUBJECT_SAMPLE_FACTORS - 10 Genotype:Dp16 | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-10 .raw SUBJECT_SAMPLE_FACTORS - 11 Genotype:WT | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-11 .raw SUBJECT_SAMPLE_FACTORS - 12 Genotype:Dp16 | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-12 .raw SUBJECT_SAMPLE_FACTORS - 13 Genotype:Dp16 | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-13 .raw SUBJECT_SAMPLE_FACTORS - 14 Genotype:Dp16 | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-14 .raw SUBJECT_SAMPLE_FACTORS - 15 Genotype:WT | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-15 .raw SUBJECT_SAMPLE_FACTORS - 16 Genotype:WT | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-16 .raw SUBJECT_SAMPLE_FACTORS - 17 Genotype:Dp16 | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-17 .raw SUBJECT_SAMPLE_FACTORS - 18 Genotype:Dp16 | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-18 .raw SUBJECT_SAMPLE_FACTORS - 19 Genotype:WT | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-19 .raw SUBJECT_SAMPLE_FACTORS - 20 Genotype:Dp16 | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-20 .raw SUBJECT_SAMPLE_FACTORS - 21 Genotype:Dp16 | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-21 .raw SUBJECT_SAMPLE_FACTORS - 22 Genotype:Dp16 | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-22 .raw SUBJECT_SAMPLE_FACTORS - 23 Genotype:WT | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-23 .raw SUBJECT_SAMPLE_FACTORS - 24 Genotype:WT | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-24 .raw SUBJECT_SAMPLE_FACTORS - 25 Genotype:WT | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-25 .raw SUBJECT_SAMPLE_FACTORS - 26 Genotype:WT | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-26 .raw SUBJECT_SAMPLE_FACTORS - 27 Genotype:Dp16 | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-27 .raw SUBJECT_SAMPLE_FACTORS - 28 Genotype:WT | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-28 .raw SUBJECT_SAMPLE_FACTORS - 29 Genotype:WT | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-29 .raw SUBJECT_SAMPLE_FACTORS - 30 Genotype:Dp16 | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-30 .raw SUBJECT_SAMPLE_FACTORS - 31 Genotype:WT | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-31 .raw SUBJECT_SAMPLE_FACTORS - 32 Genotype:Dp16 | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-32 .raw SUBJECT_SAMPLE_FACTORS - 33 Genotype:WT | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-33 .raw SUBJECT_SAMPLE_FACTORS - 34 Genotype:WT | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-34 .raw SUBJECT_SAMPLE_FACTORS - 35 Genotype:Dp16 | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-35 .raw SUBJECT_SAMPLE_FACTORS - 36 Genotype:Dp16 | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-36 .raw SUBJECT_SAMPLE_FACTORS - 37 Genotype:WT | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-37 .raw SUBJECT_SAMPLE_FACTORS - 38 Genotype:WT | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-38 .raw SUBJECT_SAMPLE_FACTORS - 39 Genotype:WT | Diet:HFD | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-39 .raw SUBJECT_SAMPLE_FACTORS - 40 Genotype:WT | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-40 .raw SUBJECT_SAMPLE_FACTORS - 41 Genotype:WT | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-41 .raw SUBJECT_SAMPLE_FACTORS - 42 Genotype:Dp16 | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-42 .raw SUBJECT_SAMPLE_FACTORS - 43 Genotype:WT | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-43 .raw SUBJECT_SAMPLE_FACTORS - 44 Genotype:Dp16 | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-44 .raw SUBJECT_SAMPLE_FACTORS - 45 Genotype:WT | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-45 .raw SUBJECT_SAMPLE_FACTORS - 46 Genotype:Dp16 | Diet:Control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=CA24_35-46 .raw #COLLECTION CO:COLLECTION_SUMMARY Blood was collected from mice via a cardiac puncture post euthanasia into CO:COLLECTION_SUMMARY lithium heparin tubes (Sarstedt). Plasma was isolated from whole blood via CO:COLLECTION_SUMMARY centrifugation for 15 minutes at 700g, then the supernatant was isolated and CO:COLLECTION_SUMMARY spun again for 15 minutes at 2100g. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY WT or Dp16 mice had ad libitum access to either a low-fat diet (6 kcal% fat, TR:TREATMENT_SUMMARY D12450J, Research Diets, New Brunswick, NJ) or high-fat diet (60 kcal% fat, TR:TREATMENT_SUMMARY D12492, Research Diets) for 8 weeks, beginning at 28 days of age. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma specimens were thawed on ice then a 10 µL aliquot was diluted with 240 µL SP:SAMPLEPREP_SUMMARY cold 5:3:2 methanol:acetonitrile:water. Samples were vortexed for 30 minutes at SP:SAMPLEPREP_SUMMARY 4 degrees. Insoluble material was then pelleted by centrifugation (18,000 g, 10 SP:SAMPLEPREP_SUMMARY min) then supernatants were collected. SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Negative C18 metabolomics CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 (150 x 2.1 mm, 1.7 µm) CH:SOLVENT_A 95% water/5% acetonitrile; 1 mM ammonium acetate CH:SOLVENT_B 95% acetonitrile, 5% water, 1 mM ammonium acetate CH:FLOW_GRADIENT 0-0.5 min 0% B, 0.5-1.1 min 0-100% B, 1.1-2.75 min hold at 100% B, 2.75-3 min CH:FLOW_GRADIENT 100-0% B, 3-5 min hold at 0% B. CH:FLOW_RATE 0.45 mL/min CH:COLUMN_TEMPERATURE 45℃ CH:SAMPLE_INJECTION 10 µL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 120 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The mass spectrometer was run independently in positive and negative ion mode, MS:MS_COMMENTS scanning using full MS from 65-950 m/z at 70,000 resolution. Electrospray MS:MS_COMMENTS ionization was achieved with 45 Arb sheath gas, 15 Arb auxiliary gas, and 4 kV MS:MS_COMMENTS spray voltage. Calibration was performed prior to the run using the PierceTM MS:MS_COMMENTS Positive and Negative Ion Calibration Solutions (Thermo Fisher Scientific). Run MS:MS_COMMENTS order of samples was randomized and technical replicates were injected after MS:MS_COMMENTS every 10 samples to assess quality control. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples 8 19 23 24 25 37 40 41 43 45 2 4 11 15 16 26 28 29 31 33 34 38 39 6 7 17 18 20 21 22 42 44 46 1 3 5 9 10 12 13 14 27 30 32 35 36 Factors Genotype:WT | Diet:Control | Sample source:Plasma Genotype:WT | Diet:Control | Sample source:Plasma Genotype:WT | Diet:Control | Sample source:Plasma Genotype:WT | Diet:Control | Sample source:Plasma Genotype:WT | Diet:Control | Sample source:Plasma Genotype:WT | Diet:Control | Sample source:Plasma Genotype:WT | Diet:Control | Sample source:Plasma Genotype:WT | Diet:Control | Sample source:Plasma Genotype:WT | Diet:Control | Sample source:Plasma Genotype:WT | Diet:Control | Sample source:Plasma Genotype:WT | Diet:HFD | Sample source:Plasma Genotype:WT | Diet:HFD | Sample source:Plasma Genotype:WT | Diet:HFD | Sample source:Plasma Genotype:WT | Diet:HFD | Sample source:Plasma Genotype:WT | Diet:HFD | Sample source:Plasma Genotype:WT | Diet:HFD | Sample source:Plasma Genotype:WT | Diet:HFD | Sample source:Plasma Genotype:WT | Diet:HFD | Sample source:Plasma Genotype:WT | Diet:HFD | Sample source:Plasma Genotype:WT | Diet:HFD | Sample source:Plasma Genotype:WT | Diet:HFD | Sample source:Plasma Genotype:WT | Diet:HFD | Sample source:Plasma Genotype:WT | Diet:HFD | Sample source:Plasma Genotype:Dp16 | Diet:Control | Sample source:Plasma Genotype:Dp16 | Diet:Control | Sample source:Plasma Genotype:Dp16 | Diet:Control | Sample source:Plasma Genotype:Dp16 | Diet:Control | Sample source:Plasma Genotype:Dp16 | Diet:Control | Sample source:Plasma Genotype:Dp16 | Diet:Control | Sample source:Plasma Genotype:Dp16 | Diet:Control | Sample source:Plasma Genotype:Dp16 | Diet:Control | Sample source:Plasma Genotype:Dp16 | Diet:Control | Sample source:Plasma Genotype:Dp16 | Diet:Control | Sample source:Plasma Genotype:Dp16 | Diet:HFD | Sample source:Plasma Genotype:Dp16 | Diet:HFD | Sample source:Plasma Genotype:Dp16 | Diet:HFD | Sample source:Plasma Genotype:Dp16 | Diet:HFD | Sample source:Plasma Genotype:Dp16 | Diet:HFD | Sample source:Plasma Genotype:Dp16 | Diet:HFD | Sample source:Plasma Genotype:Dp16 | Diet:HFD | Sample source:Plasma Genotype:Dp16 | Diet:HFD | Sample source:Plasma Genotype:Dp16 | Diet:HFD | Sample source:Plasma Genotype:Dp16 | Diet:HFD | Sample source:Plasma Genotype:Dp16 | Diet:HFD | Sample source:Plasma Genotype:Dp16 | Diet:HFD | Sample source:Plasma Genotype:Dp16 | Diet:HFD | Sample source:Plasma L-alanine 1754010 1675831 1450729 1752159 1893856 1574521 2147559 1708216 1784194 1985668 2033460 1335424 1390697 1418715 1582959 1567438 1780125 1788982 1774691 1736076 1633079 1139285 1772410 1771445 2217958 1600361 1434590 1900183 1909163 2076864 1632594 1499560 2658313 2621451 1956069 1546180 1511195 1245837 1734135 2663304 1912338 2027759 1492789 1779899 1446752 1133410 L-asparagine 976188 976598 846842 1103636 1418967 1268237 913504 1001292 1535885 1265825 871195 1333308 1211120 1040751 927170 847605 1322332 1722933 1271057 1559968 1184356 985122 1382940 1613948 1507242 1356978 1133342 1284731 1320453 1292172 1061079 1362911 3337223 1838770 1329777 1552930 1867406 1627928 993494 1985619 1391686 1835292 1256153 1644014 1398383 1630910 L-aspartate 610397 495568 681241 940395 1087024 741920 806834 646625 942269 846854 793694 509414 739914 686220 806160 742108 713597 1055280 527455 811260 555178 557113 619752 632166 808972 464759 443045 526323 566254 744362 380016 719563 635050 760083 605285 676038 570670 418872 715239 910494 707123 684609 680497 553100 383217 557371 L-glutamate 3183700 2743366 2072881 3780698 3698629 2077877 2513765 2199153 3660755 4153704 3724470 2366385 3208648 2398089 4221595 4428708 3991369 3502771 2024025 3930230 2768968 2703501 3860204 3199278 3666467 2487438 2747603 3016656 2847164 3643572 1751277 3763232 3766444 5264743 4048120 3878069 3110270 3413636 3531636 5314514 4505684 5275556 3430769 2933128 2286670 3156866 L-glutamine 7314314 7886745 7586134 6846902 8132592 6781096 7859412 6683080 9041748 7286318 6615399 8418748 6056926 5973456 6152462 5700322 5200934 7074890 7214037 6573348 7617713 7971995 7744032 7096105 7804952 6580289 6313630 7509000 6452062 6127118 6780184 7285012 11282323 6876870 6865912 7192812 6212469 7458278 4830588 8125479 6808496 7469813 6949852 5384495 5679803 6624928 glycine 408594 390963 506118 439876 545491 376373 477401 363194 421418 514656 431493 399965 383341 363193 343331 250668 331731 369872 341416 394292 342419 330367 329513 348006 452246 322338 270193 413570 442145 406134 302705 345449 458824 378275 366721 374941 373073 310794 305775 389156 444794 271286 403469 293821 345733 293036 L-phenylalanine 2071996 2039225 1966681 2210372 2192620 1984479 2030239 2239591 1891429 2026227 2085940 1850468 2511206 2303148 2118941 2475595 2217692 2209949 1994161 2708284 2542728 2341675 2420874 2743975 2201831 1895970 1918579 1889912 2117809 2208025 2114691 1883037 2701913 3503243 2904151 2478109 2447157 2502870 2347473 4080295 2441227 3033233 2172672 2496505 2399566 2153740 L-serine 1172274 1064282 1117581 1098785 1161410 1120975 1595659 1032029 918902 1569369 1084336 1295231 968743 947033 1000028 1175504 1324602 1310355 1158985 1061504 986205 882017 1094335 1340696 1275685 1040525 829207 1049085 1154486 1192945 837852 1031749 1542819 1649557 1335369 1219638 936143 1131971 1061165 1918232 1356588 1137344 1276788 734387 1019833 1050336 L-cystine 524489 666306 612323 672841 473010 418269 649929 534786 1071594 891241 532041 1166272 345328 275259 415438 870929 1086567 397943 742799 346247 407091 530965 470423 359890 452297 497243 596623 912194 531737 729884 1158645 702137 313615 563776 278048 159053 340897 410142 539318 490598 270609 779427 640695 807499 838167 490311 CMP 6033 21589 165818 10986 2919 4365 0 5831 0 4276 16414 42853 9486 5980 0 11675 19867 15549 27948 15242 7457 9813 6636 23703 6291 9592 28593 20631 19880 16750 14622 25075 12239 0 23458 9259 7496 0 5652 0 3229 10319 22482 3676 18919 5143 dCMP 24419 141330 32730 32766 49031 71324 10557 22475 8772 32443 19379 87127 15669 46543 29322 20559 45506 165631 92685 60393 18741 38920 15775 27107 12142 45670 85887 106164 52562 53725 102171 175191 47545 92965 115483 117332 27903 41146 49402 32082 71043 249572 130309 165761 140451 99168 dTMP 33629 148088 898199 49345 68899 108676 331076 41619 518102 76519 84623 269490 67733 65934 40927 109645 118549 465088 166502 190661 69175 60324 62662 151149 58082 71457 142611 158302 140024 106059 99554 138887 79423 264448 234280 202069 68857 44177 46385 160758 87135 281151 191224 154295 115274 89199 Thymidine 134957 181215 307900 211572 324550 186233 76249 162206 275506 303918 208889 420703 137190 162121 144297 210955 181291 380195 237129 177919 122013 87764 124475 258058 161770 350286 280815 309109 233419 186278 114903 235771 466388 268846 249802 296442 336094 197275 193062 145869 333256 81320 274595 274857 228629 310531 Thymine 55082 74578 64212 32686 83677 178344 104189 114299 65617 133182 98516 45696 95297 47910 40508 76809 61064 75201 67049 55325 60151 90118 40136 79080 76987 124732 61501 110680 51201 52897 31768 75302 44088 57481 63970 63983 115531 59769 49075 63493 75433 114301 102898 65086 112481 41813 UDP 1764073 2011455 2017688 2594233 2419037 2709033 2424111 2482521 2363018 2968176 2392901 2652161 2894223 2656712 2844423 1915302 2353549 2559063 2609210 2657119 2354228 2823288 2673891 2025418 2647595 2287145 2674134 2439804 2439722 2453111 2353234 2649509 2669904 2369213 3088612 2583993 2180914 1948315 2021162 2632634 2543358 2645637 3023282 2368910 2266039 1853853 Uracil 371983 257579 289329 329138 292723 339524 160991 275489 240963 286081 277356 195650 332244 199510 235090 370862 382004 414065 301259 459507 363354 345059 396689 505579 374705 320028 264844 275182 272916 316900 229516 275067 517606 479184 407681 527848 509893 336400 209834 331349 480290 445374 395752 405375 350523 426050 Inosine 1095284 946218 710685 567228 997352 1185384 557281 787267 823501 867065 1294453 959655 940697 826019 826419 1508386 1490897 1729376 1035712 1279290 1371629 831057 996730 937709 921817 847113 528605 791439 687541 923133 1110702 679359 562648 1323697 971616 1214973 766745 785917 938013 1066979 1080646 1733837 1238517 1574219 969115 1080993 Hypoxanthine 6764149 6652726 9189751 8615754 6020218 5430399 7491070 5463016 5598389 5540706 9485081 5572253 7302224 8973713 9739779 9867293 13264991 7012370 6881910 5343668 5349626 6539682 9636056 4723416 4965710 5663219 6199877 6883712 11179717 10934101 4750780 6411998 5148254 6227616 6813596 5934103 8417739 8715781 12807584 6252034 9380641 8152532 5548471 6467778 4484297 5411712 (S)(+)-Allantoin 1689516 1449713 1781089 1059025 1420784 949050 974423 1197155 1843112 1051800 1100902 1031431 1726085 1213490 1014709 923872 1114510 1230820 1429337 879397 722104 1215359 1580981 1371560 1189086 1646417 1429196 1424709 1366126 1059417 1587276 1468952 1588005 805001 920455 940921 2325815 1520276 871156 810768 922978 614079 1083399 1391193 1545770 1330076 Urate 15603953 20105704 16629688 20157366 23658718 24634502 14881555 27063782 16163777 16098387 20803168 13666587 21650834 23691306 26275082 14279848 18089780 24728006 23375814 24294152 22394240 24466226 24118582 16646601 25458016 23146918 22275056 19027074 22627338 15677091 21381026 25014294 22307222 19557660 25929190 20196646 16604477 13895715 12411861 17972574 18790434 21861378 21592654 21147696 21760142 18085332 5-6-Dihydrothymine 255084 282109 245046 226184 268170 318036 333386 189131 243228 327415 246292 239410 140599 224784 189572 161807 195412 203738 201426 214866 288202 289319 228224 176802 256680 293253 241898 213843 164356 189099 229346 174481 296940 170934 220178 235110 221835 244653 201239 246412 136154 226244 256757 139644 125901 258596 ADP-D-ribose 92516 120601 159681 140038 138821 121176 223622 141202 102494 126542 132907 113145 62563 141679 83347 169822 194855 176789 135086 125206 102105 118572 107053 161035 102317 116716 80446 168412 151077 151964 118666 125896 151241 136781 32855 89703 59145 51553 159379 185618 78399 81830 130478 118801 77231 80017 Phosphate 63687692 29149414 56744916 42613900 44113932 46284192 42891440 43782908 47570716 46404064 47988148 51744688 51203764 49214348 46386260 50763124 50443660 49248784 54587136 58506948 50019788 51399788 53305472 57098516 46202180 46355084 57076564 45051456 43961916 49603660 32553030 43858424 63646032 44684984 46420928 57876000 64977140 61285460 48170444 45978004 58148084 51453396 47796556 44971020 51495068 61773024 Diphosphate 3311555 654882 2509969 1475524 2127888 2443227 1386288 2008299 1798235 1836935 1920352 1894439 2657002 2264538 2266909 2156886 2635447 2613929 2618777 3662722 2394098 2436822 2913279 2708253 1665637 2291933 2731879 1493481 1861687 2488351 856045 1848762 2938856 2100460 2426971 2785705 3840709 3678814 1820460 2068064 2164371 2896423 2387123 1986639 2798855 2992457 D-Glucose 45523676 42903440 40989680 46810416 55374508 49005364 29900720 75752104 47390356 45802412 38086564 32720512 52381044 49561104 55310476 46496416 46936108 48643148 37200992 46036444 51395648 54496940 55564032 45096692 40732036 52610992 50299212 42890744 44133348 49205184 47728768 41105268 31266602 42782428 42086852 49396236 46429860 48109004 48996892 47529428 58720528 60497004 40511872 57708208 53312164 45815972 D-Glucose 6-phosphate 315014 541999 797559 373257 1205164 656128 560866 569987 417916 331943 429915 255840 424953 452808 506717 574097 1187947 865290 576145 514380 739569 684355 840379 378338 440550 381771 306769 342776 502019 531661 400390 324933 299933 408565 431998 355034 369417 467343 734560 452012 394139 680014 362102 702633 378872 515912 1-3-Bisphosphoglycerate 29160 38530 11479 30768 125211 15423 34340 46492 26110 20916 6955 29815 40510 56865 82453 19749 43204 28713 2439 5520 23954 9227 55317 9614 24039 31564 9795 23642 63981 37014 16637 35522 40228 12951 15478 17831 50173 51722 63600 17107 13348 12864 20691 21096 1595 21811 2/3-Phospho-D-glycerate 106207 71072 138186 92080 213605 173859 88878 105952 68569 70711 195346 148898 129914 249201 262624 324396 729008 322968 219654 228373 138583 169896 262058 56618 91045 128427 58676 60711 165401 227617 46144 78155 45933 297499 258104 220219 260301 359321 850836 174528 173982 159733 179512 130352 72789 157899 Phosphoenolpyruvate 42506 47175 80729 69563 105087 110341 69612 72151 25202 12354 118779 96950 47631 96829 120350 214803 644974 306723 165810 88754 86306 82172 198564 27866 44438 49329 12078 16076 121845 99950 19932 35248 40667 171416 116862 76349 153744 144540 501363 100355 102116 114074 97388 88320 44240 105182 Pyruvate 8135358 8134468 5954194 5857867 4792283 9839189 6504084 4526891 8042972 6528112 13002155 9286509 5997035 9069587 7622756 13685407 12041467 11353609 10972517 11113029 10265579 8773289 7106949 9139641 7955424 7238701 5887032 9336521 7839813 7633436 8234050 5988334 5483827 11078348 10224392 11361051 6897728 6910080 9428760 9147248 8550525 14110161 11796933 10593360 8869373 8451409 Lactate 133975832 146622480 116062688 136468560 135516240 177564560 131695512 146465424 129335576 155684144 156258096 94796904 141480384 146223888 134746688 218269808 195621184 178341840 154352080 195187248 160015360 180232128 157893424 175865456 218036800 189284304 127275160 132708504 155134336 176176752 192092848 144982720 116356168 194832256 187100528 159003856 107303704 127282456 162737344 203873936 138385424 204086000 143446160 173269920 169437040 148593472 Maltose 241589 316438 311658 322130 324005 320084 322348 239084 319218 323905 322118 290123 390702 344603 331595 231628 288204 329827 332667 347382 315742 326942 347242 282843 323964 369496 328632 317787 334494 368224 341524 345074 317040 248327 342556 326249 250573 191668 221942 353777 313890 313186 323048 269902 152447 240262 Maltotriose 151159 168180 206793 169408 159788 184219 161835 167843 175261 165047 170210 115835 184334 181603 161363 181339 171028 188529 161822 108001 150438 153411 160160 157797 159173 196426 178771 151699 183681 167658 146451 128544 191154 118726 123236 184494 135342 112777 180105 190316 166628 138958 179546 159792 194265 108537 Mannitol 563811 763122 536729 526989 515509 573598 574703 462793 464790 524928 1015334 704752 436194 588093 589468 1380190 1288753 1200069 1115107 2125843 811267 596034 680320 813759 594388 471027 348134 665237 635641 644762 581158 446825 1128637 1146294 798407 673780 638746 634855 768540 1151505 823112 1727784 986606 1300145 998682 554562 D-Ribose 1520486 1621441 1482402 1627782 1845319 1818538 1037255 2456323 1765888 1732946 1387515 1107639 1922902 1584890 2053205 1565927 1737231 1728327 1295692 1482589 1839019 2008055 2061694 1529176 1665947 1861617 1823555 1632353 1667246 1864468 1823351 1686748 1114746 1481130 1346742 1550348 1452564 1669632 1785845 1785110 2048654 2239089 1500087 2108620 1783519 1271637 D-Rhamnose 1320840 1170632 1221156 1351419 1127229 1404312 1224361 1197346 1316975 1352120 962324 650586 937946 928398 970212 894858 984457 821859 908408 141665 907760 944112 1072069 997873 1371969 1961122 1778515 1467614 1818302 1743098 1844524 2134738 860863 507675 762287 536084 934951 617559 971962 199154 771991 159862 663823 1260198 959522 688767 D-Arabitol 61801 101514 70969 59809 78361 69231 45331 61294 90900 50022 96486 24753 121931 88702 58303 105731 26821 80804 77256 74792 113528 57289 76501 58870 93386 58059 51389 63109 59134 62231 53733 106467 112926 90102 98742 101448 93452 54344 49847 81968 123718 72946 80823 42766 71752 61270 Citrate 88736136 123309576 87317144 90051392 85405096 81156488 65958016 80336744 101934880 81592536 86718176 94631616 92959192 99763456 99858264 111054744 98181736 99042088 97599208 69188216 94677368 83967928 103967520 97280472 81432968 100341912 101300216 91197440 103150976 108811000 117507000 106530904 86709560 113398488 111809240 112520856 97813224 89361384 113653784 112631464 101339800 93493320 92576800 121521032 96432640 92963360 2-Oxoglutarate 9426397 9768403 4768716 8262096 5353714 3867590 6673214 6498700 5068870 8781196 10027617 4709086 7605916 9309538 8120594 12741187 7898316 4712166 4206933 6594723 8908749 6419438 8625722 9301551 5321266 8072595 8646510 7155756 8477827 9837185 6254266 7519796 8052084 12553672 10038905 10949215 10963449 10883713 11260299 12984683 12528181 9201060 4834190 7809866 7040230 14078115 2-Oxoglutaramate 143126 246171 199705 135487 195234 215003 198576 115194 256653 234771 274895 205878 264357 275536 258204 223234 300263 223826 232265 272545 188579 235084 257784 194781 266868 307301 211092 191758 264859 210053 238819 266122 509395 317792 258603 266831 221545 120318 206208 240029 179960 306005 130812 294353 253941 272483 Succinate 25749984 30440696 27874742 29084902 48588132 42713836 16900870 40700596 27673096 29689472 19413106 17494872 29208896 25628054 25667978 25857984 32553376 41986960 38905476 27319362 31943366 31341352 32552810 25010790 30846506 31229918 34245996 21923046 21822986 28133858 26556296 30468214 25861218 24921894 27154088 29287286 24637878 28021088 19288146 20856550 25102208 24914954 33183344 37054172 33765308 30329826 Fumarate 6406488 4018096 4188113 3934382 4155427 3885182 2302720 5549066 4647469 6833786 4916868 5367100 7355959 5234893 5021335 3379376 3097037 5678770 5228766 3645664 5837971 5577876 4410311 5018198 4741737 4821569 5093599 3539363 2048622 3020051 3658556 2705916 3395791 5052276 3578781 5538823 4830557 4794785 2210146 5408720 3885867 4365842 4852214 6100637 6138497 6054636 Malate 35097008 59340928 28021562 29304838 35012048 28405190 27745526 34414464 29190662 30990138 33052438 20052718 30881494 33376758 31450086 43410456 41343416 33587428 28417370 27581022 34594924 26685558 35635360 31277136 26720688 36579068 32151998 27056118 28614550 29294926 41617744 31974882 41120880 44268580 39162052 34443508 31322902 27991266 38038796 43912548 39703216 31820762 33782384 32718522 30233530 41835252 Oxaloacetate 105552 142074 102992 112056 156328 130155 102760 149268 160109 136651 129974 105413 121719 148975 122347 156855 107169 104123 130818 102662 136509 124996 151614 140276 119701 110738 107014 115126 129147 156402 151682 121569 143082 165174 162177 132920 108177 120825 147606 133461 163415 111352 126064 212205 91819 175892 2-Hydroxyglutarate/Citramalate 3055836 4190435 2597934 2902547 3474443 3025468 1739240 2464764 3855813 2715617 3196697 2807640 3045333 3399153 3120293 3840952 3101001 3420732 2554829 3152469 3268561 2898287 3721587 2786055 3397567 4195206 3909873 4220348 3663819 4040277 3972526 4478225 3355972 3053117 3290372 3505740 2884311 3550867 4134293 3356543 3702368 4420515 2285473 4158331 3043195 4447560 Itaconate 1729567 2286739 1538453 2264539 1899319 1918318 1076215 1308545 2282035 1706918 2340484 2070980 2840066 2127623 2371321 2254024 2188744 2159436 1991323 1810325 2280037 1964362 1944133 2083544 1885084 2116838 2450622 2525594 2133387 2098237 2305578 2660801 1800935 2640836 2918592 2565807 2514422 2260909 2479331 2384747 2532817 2039897 1999503 2678325 2193616 3082013 6-Phospho-D-gluconate 147374 151490 44653 74820 94014 60585 67898 84453 54510 68754 88099 25385 74618 58288 95289 116227 100613 94798 66330 84091 79965 65956 104575 90246 64104 94269 83489 56608 41438 46183 109114 87504 128886 172586 100932 83133 142804 101806 91273 136592 119663 70633 86062 84611 92363 137322 Sedoheptulose 1-phosphate 314154 398566 295984 350828 374357 289339 263679 273441 415690 219752 348716 330405 373969 355997 334673 375507 302465 342441 350909 333733 367706 311072 352957 353006 350531 262033 309003 387422 373408 317133 390654 464305 327439 388988 400575 358882 416697 265161 432835 477005 298860 428331 322283 426345 457419 463002 D-Ribulose 5-phosphate 305136 241498 667164 435930 2117295 399006 547824 1351269 408785 286459 296602 197725 411535 405476 532583 452165 478478 340753 351986 309044 316271 411254 517685 250393 287922 263343 213793 203868 438524 492289 249363 332152 239412 311066 263976 274735 501883 482984 454078 290800 286374 229130 303106 270003 199148 356157 Glutathione disulfide 412047 782645 1948481 767616 1440972 1350129 1162410 2204156 1027098 971131 528313 560666 463729 838586 1233079 1145245 1666611 1552825 958146 1083604 661623 786406 937763 808561 656010 1134103 480060 513247 712346 741782 1020919 1158149 614671 937405 1135318 749516 550659 580329 1064607 698123 562735 1413213 1120087 1165026 886128 824829 5-Oxoproline 2664614 2848423 2494575 3344326 1966629 2252972 2268992 1601811 2511568 2097845 3210530 2978299 1614408 2001414 1885273 3701393 4456635 3887840 3058718 3536230 2726762 1590338 2165238 3238097 2595307 1650700 1661633 2699654 2659979 2478628 1941764 2369350 2765149 3878185 3698560 3321431 2369258 1791198 2585816 2652319 2697163 3808010 3957589 2998287 2138296 2113241 S-Glutathionyl-L-cysteine 3551345 5178066 6428896 5602420 6416524 6148986 5176269 8191242 6358084 6992352 4294819 4749284 3819589 4812811 5419729 6116932 6545528 5424427 5482832 5444632 4921133 5694096 5072465 4313426 4468538 4946165 4001527 5244717 4651241 5687784 6543818 7002360 2523329 4994445 5024943 3113509 2997344 2736219 4743162 5156464 3745158 6486788 5497918 7305134 6530693 3636811 Cys-Gly 206609 74656 128594 122299 157789 142244 123105 263106 135575 340836 209852 245803 271535 202790 148554 121258 90419 215499 196346 143293 217104 152780 168602 201623 246028 112361 165984 130361 64674 123275 145267 83764 41175 132700 129380 190156 251260 133051 0 136190 181269 177123 163256 214493 253793 228717 Ascorbate 136342928 43350396 80496088 89196448 78703576 89146608 56068624 131614680 88437016 163438368 102980200 146965104 180468912 124731040 128116832 77371880 62988428 128924056 121097000 95244200 145665216 133141472 118704056 110754152 112491096 90898600 107675456 80481016 35697220 71542808 74488520 60250516 64387372 83635224 92960056 122173608 130799936 99003160 9734715 122585024 99501224 106674072 105506432 165047872 137833264 139679760 Dehydroascorbate 4367319 5504762 3971247 5184579 4539370 4101408 2738942 3949658 5433040 4383764 5786763 5406600 6964827 5657654 5712151 6061208 4714012 4654110 5223374 3917614 5114200 5142445 4856643 4840070 4172675 5315255 5761112 5670318 4954855 4886680 5640804 5965250 4093996 6841222 6951904 6022058 6377946 5348934 6061126 6326046 6131170 4698890 5092463 6265792 5352724 7478490 (5-L-Glutamyl)-L-glutamine 1245963 1504588 1218112 1039396 1561115 1645135 1291754 1550657 2476665 1509086 1104896 1480105 1306124 1134312 1497773 1484408 1184252 1311589 1252094 1208007 1467500 1437271 1798349 1587767 1120076 1592010 1034148 1459878 1166367 1165568 1925735 2064087 1605166 1838171 1682476 1369736 1117686 1232763 1386011 1954104 1504430 1856154 1401327 1391912 1275394 1332043 5-L-Glutamyl-taurine 56032 32326 49930 46141 70018 32461 66348 66852 134834 27272 110722 44009 101383 71466 99960 73413 58562 39206 91246 51846 50858 24296 75334 61184 77759 51905 26483 77197 98408 74070 60539 86424 66066 41428 95090 36433 52927 28739 97955 89985 84511 21898 51250 58972 74211 83846 N-Acetylneuraminate 288758 433457 362164 213602 278603 238125 265853 297453 404993 348915 331698 257073 250398 301318 406679 434139 432640 522043 435454 286144 311969 262697 225261 282123 209252 257630 212979 303623 360215 381803 308271 385226 285469 399977 349826 275355 341663 324088 457263 415910 363971 293980 322556 328805 316976 299756 N-Glycoloyl-neuraminate 168732 181555 318395 173460 200670 174404 182949 186953 210658 161156 286159 153939 69366 143973 180498 159580 200430 224289 201119 144817 172824 190738 177674 175945 207871 110592 93747 163891 220513 219922 157335 146039 140588 130031 161723 81573 143277 169426 210568 129746 146978 217786 137881 159626 119526 141075 1-4-beta-D-Xylan 1715935 2071932 1747853 1868663 2010919 2139466 1421564 2805155 2156351 1970589 1535647 1411370 2012270 1876493 2429873 1790757 1638660 2060714 1564802 2094361 2129716 2290998 2298009 1721210 1915858 2141490 2118058 1970754 1880327 1919452 2014743 1743680 1256336 1578366 1833413 1964467 1851204 1823490 1883523 2142846 2225118 2752723 1679914 2535845 2160055 1754743 UDP-N-acetyl-D-glucosamine 16643 72221 52709 69169 54638 67704 167994 0 60785 94636 77059 63749 43825 84569 65112 120872 84966 103328 69283 97884 96054 28523 73035 124141 73146 81530 25289 70986 57504 82028 88222 80511 130850 179434 146031 85246 38422 35650 74858 141442 95717 147334 115928 73759 71331 44501 Glycolate 805591 987319 1033616 1059426 812310 1481767 1271939 790053 1196611 1262922 1052740 953976 1637924 1694073 1033659 1026928 1250664 963183 1154159 1183759 955960 1389303 950417 984213 1508682 1056386 891941 1246489 1033021 850031 1073440 1112272 870342 920245 1533144 1031581 1130571 1120048 977103 1243781 1155115 1221575 1019407 737774 1141188 1169181 Creatinine 118235 180532 191176 135785 185127 114560 116930 157084 162737 154435 165333 192697 155171 137322 117078 156417 179818 196697 164788 78760 107162 69244 105187 164490 151747 116468 177231 186660 135444 135766 203444 162784 241027 170252 162179 141645 191403 165782 113298 104957 179750 86287 110862 141757 214787 174744 4-Acetamidobutanoate 820027 316604 582219 818217 514448 452851 370416 1090191 329243 597715 238847 324125 502208 326215 354625 279930 280136 296940 252623 190535 224120 382522 256209 425956 841966 529484 474829 246048 588264 882906 270819 367474 371393 187314 262303 232120 340600 274499 163090 116466 165433 200401 257497 369789 407942 232061 N-Succinyl-L-glutamate 5-semialdehyde 241424 290068 206361 214818 332066 257679 384810 248800 205644 280285 260046 188643 156406 196149 229211 418519 376309 427507 268233 241069 298361 106971 204765 273131 282080 254802 306328 279068 268816 327273 343845 231480 279144 221852 134769 208330 122115 125959 375198 306656 187677 184409 255246 328146 300960 219150 Taurine 3808117 3950502 4416236 4136934 4399908 3740118 3427190 3230227 4728819 3126972 5355202 3291472 4627433 4556920 5814406 4248079 5536231 6072676 4536910 4057471 4721998 4648026 5543254 3068465 5609054 2812093 2265725 3687174 4754572 3801142 3159716 3223569 3392929 4898430 3776737 4375546 3935849 4493466 3864651 5300364 4909083 4598440 4338931 4168525 3042284 3920505 Indole-3-acetate 35404 52673 34700 27464 52582 48240 29322 27998 50645 34189 49923 61238 33018 44885 40118 36417 32701 59031 43562 41155 29488 29367 52239 43492 35805 51822 55017 59803 31185 40312 44833 53689 42076 48715 47448 68707 22779 25654 48305 56321 49067 58110 58395 78015 55490 53925 Indolepyruvate 459714 920814 352638 333514 756085 692578 344743 316186 855210 344267 646138 926571 529602 600244 499919 604214 547466 1179232 934095 507498 411258 330548 620505 641166 444530 977052 1088339 1073445 591280 560149 676829 821635 564965 835323 728635 1048843 463709 507667 796126 861759 658561 969327 794724 1433791 1065990 1092668 quinolinic acid 120145 247516 197827 120202 203903 319767 156384 430616 308149 195261 292133 251065 370315 265357 289892 163258 222373 163971 226370 267695 160128 268638 192616 181496 167981 309069 221378 210375 314270 254966 448502 344825 173302 145937 367073 255226 228594 162782 178130 83159 200002 168728 250549 222293 252570 263860 Anthranilate 9701 13436 24382 14545 32684 14080 29392 0 10726 8978 13996 11994 20318 19783 27173 48810 100542 50591 0 18024 15579 10592 41374 0 7944 22384 15792 15539 48942 13677 19085 13265 38303 13961 32960 19566 22159 11424 117523 19007 9832 13155 18148 13429 10252 14468 2-Aminomuconate 743141 271778 539291 421931 524791 454193 479383 584285 383398 441765 420924 310371 388756 406005 311651 695749 621361 546144 403607 373262 394046 391060 562737 766113 428738 547839 404667 349117 439686 608756 372212 356159 610233 707278 374889 456923 631182 545822 738054 561990 655612 361004 450637 434082 521711 533998 Tryptamine 92003 107366 71457 93429 139973 105688 77451 79684 103827 75461 80672 103994 75090 79230 78086 73795 74923 98773 76939 60661 82225 60342 85949 111859 95130 99699 103337 90053 81449 109870 80407 92320 78162 91705 77601 95160 64691 71476 93217 89398 79943 103161 101789 91168 98499 89654 2-Oxoadipate 2251897 3695737 1389802 2554132 2030156 1604551 1697478 1576344 2426069 1883710 1603409 2116937 1984631 1515135 1838400 2389660 1499885 2400649 1179698 1175644 1690121 1304418 1863600 2455095 2727048 2608753 2776518 2450134 2915598 2893574 2126475 4468658 3999935 1137610 1931279 873765 1603046 1769778 2517505 2071441 1576190 1147734 1820153 1767075 1656907 1276976 Glycerol 3-phosphate 2497837 3417739 1876541 2127639 2346250 2026431 1676002 2047388 2135527 1731380 4034160 3580628 1813901 2818307 2558072 5532823 5266340 3687394 4203263 2702197 3333523 3154577 2532537 2259755 2972593 1812423 1592111 3755557 2700454 3076455 2509217 2356555 1174567 2593185 2996429 2696587 1966607 2123956 3404756 1779054 2525938 2956801 4364725 3647664 3271150 2200017 Sphinganine 1-phosphate 313478 357680 397559 300376 427603 420875 287989 323404 349858 281262 419081 462914 349030 433008 446175 494129 406375 593284 482406 408954 361364 369606 459413 351665 232988 410129 512753 368025 235892 446016 329358 374443 523311 496368 465077 699171 437388 317985 404629 364077 437645 380799 461027 557672 440832 521574 AcCa 20:4 249961 365998 327728 274491 262962 339836 413567 460825 398662 423177 1286197 1517930 1101750 1293013 1171260 1510639 1308305 1254254 1644964 1681978 1123786 1062087 1277090 378741 273267 401131 349542 289944 200935 244107 253964 327362 428642 1858452 1602693 2007091 959073 814166 804317 1828757 1136703 1063514 1488877 1003874 960972 1086688 Hexanoic acid (caproate) 240550 394258 208190 269392 284811 261761 312161 270519 199147 246773 193017 223896 256446 223330 207968 239537 213830 128101 209468 236720 264648 240834 231913 197267 257619 283363 288795 303212 264729 243447 246918 352872 268662 204933 190728 214442 249991 250426 207909 249580 201486 288286 235580 210940 266630 248611 Heptanoic acid 350748 455316 385421 368301 436194 484523 468018 409669 406294 379684 401687 408256 412556 463499 434184 404375 409114 396835 402107 387156 435305 472021 410997 364213 443900 399632 373977 472950 424016 322456 449369 476082 380540 456727 427405 369952 361289 330904 388403 431782 386506 435932 445298 361770 378737 355027 Nonanoic acid (pelargonate) 12989184 14273643 12387879 14532136 13177325 13480917 14720512 13837789 14961391 12716636 12863315 13759208 14355512 13040469 13513729 12951576 12773419 13357201 12863817 13063255 13290888 14001207 12516795 13548188 15576352 14186836 12494111 15922869 14860576 13625873 15031115 14811533 13508080 13203707 13943499 13405011 13309261 11127427 13564887 13848435 13456805 15232792 14320332 13001623 12535484 11551436 Decanoic acid (caprate) 11560629 14340133 12462201 15053461 12776389 13549123 14156156 10738707 15219272 13851339 13524944 14008659 15566437 13252923 14679923 10965779 12652205 14299483 13153088 12842472 14903640 13713115 13611800 11510492 13626643 12394936 13151576 15013819 13500725 13215027 12878155 15563324 18097254 12953036 14472933 15779135 12501125 9857717 10997487 13738069 11126012 13811653 15185025 14847136 12000883 10572533 Dodecanoic acid (lauric acid) 10881187 24899834 14682564 22357006 15286168 16735744 14499404 11977509 20063448 12039492 10532479 15987541 15902301 11653969 18440954 12829029 11804027 14994283 12783005 10706400 14500548 12042775 13627399 10830852 17632276 13791940 17072594 19956258 12827204 13044504 12567107 21134942 28201866 12142359 14304377 19257904 10929624 9789689 8281288 10092581 10048627 11397936 15393632 15403464 10891424 9113438 Tetradecanoic acid (myristic acid) 102647080 159631408 94475904 148987120 100057256 121104320 98731512 84552104 121984864 73906232 55230032 87922368 73089208 76388728 87240304 70865376 69909320 77583064 72474728 53971684 72702440 56741548 60880676 75428280 110723784 100833408 120866504 119555368 99182976 100952768 77138240 141963328 150770960 70865864 70821640 107426432 59208004 57075668 42728636 53613460 48983924 58065168 76540200 84178952 55868800 54440580 Hexadecanoic acid (palmitic acid) 550928448 708123456 516346720 580329600 566340288 598373120 490963680 465577216 557725568 410148608 501798496 610644800 516076800 536445856 516423648 632313024 577310464 566960960 651250112 459901696 570181824 469432736 537292608 432325536 571157184 442871008 500443808 586565440 537362752 494107488 508780704 589288128 502982016 476780032 497448544 591387456 430509984 509440608 419834912 463183744 428942496 561933504 563447552 571481536 469884064 438496608 Octadecanoic acid (stearic acid) 124386600 199942528 143275824 153580336 169836080 199533504 151480224 125390496 163569904 113671520 211760816 228851008 192482384 206877040 202255696 245247536 201238784 248038384 258223984 182261200 232264752 196942384 196753392 125208984 146029072 142555472 165101232 187399424 136626768 148367696 140759472 192518720 152641296 189747984 206483760 255046080 172889680 193767680 185459984 169815568 166802512 221677008 234801296 241045888 202124240 192967632 Tetradecenoic acid (myristoleic acid) 23601374 37699544 30636362 41970672 19254784 23346826 19224346 17704814 35924956 14510751 13025533 26506784 28989616 16812510 35049208 16901956 18016166 19213054 20275682 16700685 21872984 15710075 20828338 11503728 18879462 14099431 28126566 46142964 16385976 24255590 18464846 34920288 45059584 19656470 16414728 39960448 23906488 22989656 10191343 12054816 13203453 17171512 23296662 27333136 15321679 20042098 Hexadecenoic acid (Palmitoleic acid) 453974912 508210336 450899744 487464192 357588192 372002656 341173600 368148064 371250432 272138240 170393040 223644784 200672896 205111120 200246320 217207376 198879664 203665920 252202352 159421136 187527168 173268944 193917008 245596160 377409696 285661920 373119712 483002624 305360672 376125792 244213632 435117600 527504928 173524400 157986384 226515264 166962064 151745088 99029640 124013736 106522024 207997952 192998016 196319232 160332208 137360240 Octadecenoic acid (Oleic acid) 517723008 768550336 524284576 570825472 508758176 651507136 525477728 494189920 541656256 397345760 474098144 573243840 473191424 501033120 499926688 597149632 557303744 587137856 709134656 482188768 509855392 504352000 510699424 360779936 506052992 473481344 574808640 670218560 521204832 521649632 508371808 622122176 513230944 537983040 460060640 659135680 465630496 559709440 406345568 410772992 367700640 681885888 565774272 607737344 510073504 500657152 Linoleic acid ((9Z,12Z)-Octadecadienoic acid) 350464928 504866048 429881056 401319008 418560800 447562976 437123488 425866400 455498880 328682880 474164480 607332608 468946016 440881504 415267328 531001184 639522688 543963520 652332096 414809504 516547104 527290880 479624096 361711264 413749760 279616352 356418400 447062528 372486176 362812704 343297952 462387744 495938304 474489344 495167328 594909888 407729280 453650176 422433408 354296096 322533632 477271776 603454528 484626176 452560256 389857184 a-Linolenic acid (Octadecatrienoic acid) 47324236 71731112 58924988 65532756 61377404 80665064 79493000 68872592 68395192 57076204 59911916 88414296 77011584 69513224 73187704 81863712 87445608 78860936 86910016 49822028 80819768 76902560 66622112 56594784 67701104 48297636 54319780 63382992 61576428 56163060 47199296 85607200 112044376 64771728 67493512 97484936 65990256 52913716 43458116 48265628 41397068 53949600 84221312 76111776 56950772 49924860 Arachidonic acid (Eicosatetraenoic acid) 85109256 206166272 154510912 149442112 172370080 130391400 181909232 129018560 156115344 112910432 225737136 244631040 185130672 196679344 181917520 221239040 187313472 214584272 278240480 123926712 216898032 193475120 225455568 114294504 120354112 131570088 139274000 221880272 119951480 116964032 135613104 158805952 158445360 124308200 110342936 213153392 115537592 124322776 107697128 115674760 120022440 156102912 266978352 184693696 201587840 143657088 Docosahexaenoic acid 95415576 184929104 111012536 128791960 151215392 138595248 100124600 110227232 137678112 104604552 136390128 159655040 168690800 123143832 124789640 153383040 152338016 119443928 226271408 105555584 150285840 144474544 159521984 112752712 100078632 102875304 116790080 181903232 91105048 98913848 142615856 128086984 119607896 98123672 85831968 153881360 95709248 90881912 94328608 93365400 81139168 118971872 164002416 163533232 146793008 107497176 Dodecanedioic acid 755473 762012 438392 641755 552542 584004 282247 635976 407634 651339 818517 673073 814605 790241 861946 836328 799460 435917 712137 670852 828125 824345 709527 718482 640017 667960 755064 682112 699106 722731 635308 732856 677367 659772 727586 982634 850729 808470 797914 667727 897874 691343 735829 650452 775967 1092354 Eicosapentaenoic acid 9489148 13503587 16964698 15337364 15938861 15847552 11397229 12215128 13757729 10132586 14422869 13210349 16949424 15131424 14345449 15874535 14688551 12153333 21909534 6636968 17291070 20086678 23498566 7828683 10758519 10106933 7854498 14115611 8559084 11180313 13360248 11895980 6136309 6989683 5416154 10733742 7448056 8802691 8923719 6969750 7595162 7991936 12635731 12561603 11221359 6772498 (8Z-11Z-14Z)-Icosatrienoic acid 22460182 37582416 30767032 26791200 26170480 26380856 27201128 32249818 21824648 21645816 26724298 24245264 26815216 27342394 21154058 34831220 29051790 27066536 36634960 21795198 30022640 26277400 32858038 20482266 21537822 17565434 22467984 30201264 18858318 24841312 24410606 24816960 20038858 20632478 17407624 30674954 17492316 25896618 21143414 21163712 17805666 32026848 27139686 27570376 25159536 16422197 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid 16356235 27268512 16417868 16771488 20511376 17557622 16423140 18159370 15321797 13549349 14088536 24671238 15680704 14360544 14598555 17851098 18153382 19401184 22213200 7837556 16543619 14827864 15336065 27332096 20238822 17399310 20251422 23864808 16590332 17930090 13815340 20375002 34428604 13564076 12034215 30374126 22220738 18436042 8566692 12547592 15300345 12069152 18134346 19536654 20407710 21981170 Biliverdin 41398 113466 69517 58559 56955 48972 64227 56676 29517 44375 18343 28164 14815 25320 46787 20141 17599 30085 46657 33234 15877 17602 44945 54285 44664 60669 63393 56187 23048 29988 60205 50793 205329 50513 40452 84608 30876 7557 38689 47551 14126 14010 43427 11590 48277 34243 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID Pathway m/z r.t. L-alanine C00041 Amino acids 88.0404 0.6220 L-asparagine C00152 Amino acids 131.0463 0.6000 L-aspartate C00049 Amino acids 132.0303 0.5750 L-glutamate C00025 Amino acids 146.0459 0.5750 L-glutamine C00064 Amino acids 145.0619 0.6050 glycine C00037 Amino acids 74.0247 0.6290 L-phenylalanine C00079 Amino acids 164.0717 1.0140 L-serine C00065 Amino acids 104.0353 0.6100 L-cystine C00491 Amino acids 239.0159 0.6010 CMP C00055 Nucleotides 322.046783 1.751 dCMP C00239 Nucleotides 306.05246 1.769 dTMP C00364 Nucleotides 321.044281 1.756 Thymidine C00214 Nucleotides 241.08284 0.648 Thymine C00178 Nucleotides 125.03566 0.592 UDP C00015 Nucleotides 402.999512 0.694 Uracil C00106 Nucleotides 111.02002 0.639 Inosine C00294 Nucleotides 267.072296 0.608 Hypoxanthine C00262 Nucleotides 135.029968 0.591 (S)(+)-Allantoin C02350 Nucleotides 157.036972 0.637 Urate C00366 Nucleotides 167.021072 0.607 5-6-Dihydrothymine C00906 Nucleotides 127.051277 0.613 ADP-D-ribose C01882 Nucleotides 558.059082 0.643 Phosphate C00009 Phosphates 96.969566 0.584 Diphosphate C00013 Phosphates 176.935883 0.58 D-Glucose C00031 Glycolysis 179.056046 0.619 D-Glucose 6-phosphate C02965 Glycolysis 259.022461 0.561 1-3-Bisphosphoglycerate C00236 Glycolysis 264.951904 0.534 2/3-Phospho-D-glycerate C00631 Glycolysis 184.985657 0.543 Phosphoenolpyruvate C00074 Glycolysis 166.975143 0.54 Pyruvate C00022 Glycolysis 87.008781 0.612 Lactate C01432 Glycolysis 89.024406 0.6 Maltose C00208 Other sugars 341.109161 3.725 Maltotriose C01835 Other sugars 503.162415 2.118 Mannitol C00392 Other sugars 181.071381 0.633 D-Ribose C00121 Other sugars 149.045624 0.66 D-Rhamnose C01684 Other sugars 163.061234 0.63 D-Arabitol C01904 Other sugars 151.061157 0.64 Citrate C00158 TCA cycle 191.019623 0.559 2-Oxoglutarate C00026 TCA cycle 145.014221 0.559 2-Oxoglutaramate C00940 TCA cycle 144.030396 0.596 Succinate C00042 TCA cycle 117.019394 0.569 Fumarate C00122 TCA cycle 115.003761 0.596 Malate C00149 TCA cycle 133.014191 0.558 Oxaloacetate C00036 TCA cycle 130.99855 0.563 2-Hydroxyglutarate/Citramalate C02630 Alternative Carboxylic acids 147.029846 0.56 Itaconate C00490 Alternative Carboxylic acids 129.019409 0.56 6-Phospho-D-gluconate C00345 Pentose Phosphate Pathway 275.021362 0.518 Sedoheptulose 1-phosphate C06222 Pentose Phosphate Pathway 289.037201 0.546 D-Ribulose 5-phosphate C00199 Pentose Phosphate Pathway 229.011795 0.567 Glutathione disulfide C00127 GSH homeostasis 611.144592 0.541 5-Oxoproline C01879 GSH homeostasis 128.035278 0.592 S-Glutathionyl-L-cysteine C05526 GSH homeostasis 425.080475 0.564 Cys-Gly C01419 GSH homeostasis 177.031387 0.594 Ascorbate C00072 GSH homeostasis 175.024918 0.594 Dehydroascorbate C05422 GSH homeostasis 173.009186 0.554 (5-L-Glutamyl)-L-glutamine C05283 Gamma-glutamyls 274.104462 0.568 5-L-Glutamyl-taurine C05844 Gamma-glutamyls 253.049973 0.572 N-Acetylneuraminate C00270 Aminosugars 308.098724 0.591 N-Glycoloyl-neuraminate C03410 Aminosugars 324.09375 0.585 1-4-beta-D-Xylan C02352 Aminosugars 131.035049 0.622 UDP-N-acetyl-D-glucosamine C00043 Aminosugars 606.074402 0.635 Glycolate C00160 Aminosugars 75.008781 0.6 Creatinine C00791 Arginine and proline metabolism 112.051704 0.639 4-Acetamidobutanoate C02946 Arginine and proline metabolism 144.066589 0.642 N-Succinyl-L-glutamate 5-semialdehyde C05932 Arginine and proline metabolism 230.064697 0.613 Taurine C00245 Sulfur metabolism 124.007355 0.607 Indole-3-acetate C00954 Indole and Tryptophan 174.056046 1.694 Indolepyruvate C00331 Indole and Tryptophan 202.050888 1.696 quinolinic acid C03722 Indole and Tryptophan 166.013931 0.606 Anthranilate C00108 Indole and Tryptophan 136.040466 1.892 2-Aminomuconate C02220 Indole and Tryptophan 156.028168 0.616 Tryptamine C00398 Indole and Tryptophan 159.092636 1.672 2-Oxoadipate C00322 Indole and Tryptophan 159.029907 0.56 Glycerol 3-phosphate C00093 Glycerophospholipid biosynthesis 171.006409 0.575 Sphinganine 1-phosphate C01120 Sphingolipid biosynthesis 380.255859 3.584 AcCa 20:4 ac125 Carnitine and fatty acid metabolism 446.335785 2.687 Hexanoic acid (caproate) C01585 Saturated Fatty acids 115.076515 1.767 Heptanoic acid C17714 Saturated Fatty acids 129.092163 1.831 Nonanoic acid (pelargonate) C01601 Saturated Fatty acids 157.123459 2.103 Decanoic acid (caprate) C01571 Saturated Fatty acids 171.139053 2.191 Dodecanoic acid (lauric acid) C02679 Saturated Fatty acids 199.170258 2.388 Tetradecanoic acid (myristic acid) C06424 Saturated Fatty acids 227.201508 2.646 Hexadecanoic acid (palmitic acid) C00249 Saturated Fatty acids 255.232742 3.025 Octadecanoic acid (stearic acid) C01530 Saturated Fatty acids 283.264435 3.577 Tetradecenoic acid (myristoleic acid) C08322 Monounsaturated Fatty Acids 225.185852 2.449 Hexadecenoic acid (Palmitoleic acid) C08362 Monounsaturated Fatty Acids 253.217117 2.692 Octadecenoic acid (Oleic acid) C00712 Monounsaturated Fatty Acids 281.248413 3.068 Linoleic acid ((9Z,12Z)-Octadecadienoic acid) C01595 Poly-unsaturated Fatty Acids 279.232758 2.746 a-Linolenic acid (Octadecatrienoic acid) C06427 Poly-unsaturated Fatty Acids 277.217499 2.541 Arachidonic acid (Eicosatetraenoic acid) C00219 Poly-unsaturated Fatty Acids 303.233154 2.653 Docosahexaenoic acid C06429 Poly-unsaturated Fatty Acids 327.233124 2.558 Dodecanedioic acid C02678 Poly-unsaturated Fatty Acids 229.144531 1.766 Eicosapentaenoic acid C06428 Poly-unsaturated Fatty Acids 301.217529 2.486 (8Z-11Z-14Z)-Icosatrienoic acid C03242 Essential fatty acids 305.248779 2.829 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid C16513 Essential fatty acids 329.248779 2.754 Biliverdin C00500 Hemolysis markers 581.240601 1.867 METABOLITES_END #END