#METABOLOMICS WORKBENCH juliehaines_20251202_073101 DATATRACK_ID:6801 STUDY_ID:ST004414 ANALYSIS_ID:AN007383 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 Positive 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 water, 0.1% formic acid CH:SOLVENT_B acetonitrile, 0.1% formic acid CH:FLOW_GRADIENT 0-0.5 min 5% B, 0.5-1.1 min 5-95% B, 1.1-2.75 min hold at 95% B, 2.75-3 min CH:FLOW_GRADIENT 95-5% B, 3-5 min hold at 5% 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 POSITIVE 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-arginine 2557348 2060032 1892494 2811445 1789946 2457514 2633413 2152718 2394873 2595793 2604385 3244004 2130057 2048745 2113235 2638407 2322357 3465185 2985696 2345432 2505814 2054866 1026330 2356435 3074723 2347686 1811517 2628883 2173279 2418336 2604452 2623000 823725 2722009 2342704 2185563 1892055 1998621 2486903 3554540 2006463 2893179 3416710 2330638 3382914 2022663 L-cysteine 6071 15480 19892 17273 22835 28476 24089 36537 18934 34649 11883 23205 18028 15816 28180 30873 24386 15382 16066 23540 30535 29757 25227 7231 17200 23379 15992 13549 26986 23860 28988 24758 6877 22893 14756 6889 16205 7156 14602 11615 25873 22259 28329 22510 36388 14427 L-histidine 1510066 1621159 1486991 1726471 2175861 1945977 1930554 1797346 1317666 1762401 1378722 1722694 1538807 1438734 1560475 1452759 1601109 1853718 1179257 1957749 1641615 1668292 1524795 2309490 1792956 1631748 1292496 1454088 929482 1348458 1463139 1619032 2430821 1975834 1832537 1640647 1441470 1792877 1684804 3112489 1587179 2566836 1438112 1701860 1447426 1718029 L-leucine/isoleucine 19822584 18921120 17157198 18047334 25132728 19918170 13641909 22552742 13797663 21592642 13924316 24778026 26516624 17578090 20173620 17986310 22101598 23874030 12918667 22268664 24003790 25431856 18083458 21888122 27570734 12670856 13400133 18763072 16806448 16612651 19196750 19927026 18639926 22010106 14767064 20539836 23010266 18205532 25728614 33095770 14228099 21587524 13119827 21161916 14841132 17216610 L-lysine 7253597 9775066 7051412 7638876 10231163 9868158 8908809 6917975 7985452 8178647 7378731 7735828 5271185 5232175 5545907 8846069 9587049 9741437 7654528 5406078 8370559 5526837 5241056 6669130 8424303 5647935 5834044 8040658 5856142 6769218 7278533 7802288 6389862 6369140 6200602 5727083 4532516 3683069 6885740 9594544 4341217 7658974 8250675 7929684 8358061 4122468 L-methionine 3803426 5401860 3748033 4865903 4968059 3470983 6057794 3659659 4050298 5338658 4238452 3939753 3251355 3401141 3822501 5651818 5896460 4763257 3961005 3068714 4479747 3355247 3377658 4417869 4776286 3875943 2819561 4714454 5121555 4718867 4087250 3942304 4768188 5369805 3697464 2936149 2444670 2683617 5641580 7038600 4338076 4354460 4023304 3539308 3052094 2741846 L-proline 7740702 12531545 9005383 10326746 15394868 14925921 23379118 10302307 9940764 19422730 13590656 9746147 8830641 11800731 11871261 17442514 18151520 14338281 9660647 22667984 17904936 10072185 11004813 27258784 16865630 12604973 7084568 13033441 14250400 10734099 12558973 11845159 17004462 31083310 17718412 14093719 9291317 8108328 18141442 42595920 21042606 40162612 12738932 13722789 13377725 11015113 L-threonine 2152711 2183411 2054974 2398411 2979745 2134210 3179701 2715423 1253613 3301284 2204887 2039723 1723461 1679372 2247980 2905621 3171031 2658209 2011904 1515510 2675789 1624870 1979761 2190020 2424795 1824860 1593547 2812618 2722378 2477805 2320705 2798144 1914501 1812586 1355641 1444650 1167412 1266838 2492436 2713308 1730759 2486910 2742744 1936063 2618540 1362794 L-tryptophan 175047520 186416176 154020928 172618320 242543984 197485104 134324448 150068864 198061488 141043536 183827840 170075440 0 187162672 177947472 140202528 169643456 172794832 196904064 169063088 141806544 136566944 163582512 230397232 142277632 196562416 218860032 190946560 153192144 184396880 171193264 197900400 181382736 169648368 146343472 165905840 95794680 0 0 166087120 163213536 308488704 206539504 195800016 282112288 163495408 L-tyrosine 3861527 7433959 4748138 5979322 6214501 3767560 4877949 5104418 5344472 6635718 5820158 5799692 5854217 5411641 8971355 7893678 9600845 8104310 4738636 4276480 6130209 4685082 5556090 8840823 7466870 5603570 4508246 6180938 6068524 7520074 5394356 4902817 11562760 12698483 10551234 6379428 5940902 5218451 7665526 14624416 10090377 3205533 6081043 6456497 1540724 6135385 L-valine 39847112 45545312 32138648 38323728 46602304 48993900 50686308 45154708 36454172 57115088 39513460 47751584 46389604 43846036 46878064 44735416 50444276 51888256 36546960 71681448 43406844 54684432 36772332 45944256 49997356 27240394 35535744 40521104 42079952 33619100 36426388 39394784 36449724 64742540 34204972 44504996 47904688 39731444 50761440 80581576 49066960 92798632 43024364 47270820 46871568 42117772 Guanine 161185 243001 171194 9677 221930 163239 273356 163870 180143 235625 183126 175651 150251 58465 180167 87401 277661 203012 79381 13176 197438 145782 111376 214204 208652 25800 79782 234157 221461 209412 177375 149704 201418 239505 168937 44752 95624 4321 257037 333513 183261 69226 106310 65875 147292 83220 Cytidine 142597 195397 195988 165081 176064 128644 147158 232155 129055 217888 159355 119716 222521 133263 157424 163022 163879 95236 94802 116393 240801 171198 132159 151484 174228 84423 94665 121323 114299 110557 109016 75849 114773 100804 69693 114601 131004 152614 108784 140825 147528 65570 129879 60735 83431 80248 Cytosine 369292 497735 419950 374265 363219 365088 342788 474294 333490 566951 411116 339935 392212 347011 442198 460240 483139 357816 285690 318962 456609 468617 351423 393284 408555 290088 275270 385311 434266 279164 327937 302493 314041 296550 202130 384853 376365 261350 331897 367139 395106 263847 309500 212009 277076 286845 IDP 8777 47143 7475 9353 3702 6106 4062 4995 31316 11413 18896 6931 31294 22740 30128 29313 19322 20165 13111 4434 18657 22234 19607 16937 12752 12452 22267 18880 22333 25538 41154 26453 24130 61395 46039 30628 19318 20593 25512 17266 37912 18332 17223 37920 19608 37026 Xanthine 0 0 140635 258171 1502837 4757 0 758820 97403 285537 111952 0 4559 163372 359757 0 2585 56008 5048 204308 245808 1042966 0 0 198268 2205 2861 71095 189858 106328 330132 28693 0 526858 339815 65952 119670 2980 9591 264961 309712 0 1907 79341 182363 182746 Allantoate 318731 424872 517780 320221 722039 395069 420486 390432 280848 296559 338813 397258 321807 249623 300471 380226 472651 432167 305970 444694 342362 353969 578424 401249 371479 299536 221885 359043 161378 237432 231213 306463 811918 278561 279841 308067 272733 338156 315790 521196 248419 589775 318975 426102 385265 346459 2',3'-Cyclic CMP 24542 17355 16229 24741 31566 31763 8450 41177 23616 35110 13508 29474 31978 29182 28035 18026 10454 14155 15661 14999 20884 16823 18889 19282 27730 19779 28821 25601 25258 20461 16221 21693 23425 8343 8208 18681 8118 9284 18707 23418 22025 29259 16683 29579 15952 31203 Pyridoxal 49675 168068 70483 82808 134728 153672 97484 83896 100753 98933 114996 79411 112181 93726 106555 97538 59554 141710 75816 103247 111026 95996 134735 89070 93790 105409 119073 99725 78287 79238 169665 92929 53456 112158 51931 130040 77506 52309 113116 118855 92785 169784 112442 123409 199194 110322 Nicotinamide 805487 1436708 1061033 915215 980909 1282019 1395395 1499011 644561 933441 710600 960333 997501 827578 816363 960406 1054911 1182521 1206797 958861 1148224 1535568 1279153 782474 641777 546722 616451 869897 531894 466238 809784 389801 487605 729863 588762 696413 861808 735443 873314 617021 492637 720420 592263 1276311 868850 820929 D-Glyceraldehyde 3-phosphate/Glycerone phosphate 59687 53712 22604 33564 72207 55812 31409 50214 36158 51439 22773 38690 46900 45229 61419 38264 28957 37777 24211 29570 49326 31746 62381 55724 38049 37202 41418 50747 36702 31537 25244 60102 105741 35546 34952 51276 43668 41919 20660 35419 27923 41151 48131 42900 60943 104760 Glutathione 105585 97987 105429 75763 113475 130110 65038 125062 119607 134874 30171 77163 73464 57754 55355 84022 76480 96883 93278 85116 99310 99244 104756 71271 92948 87274 75071 105406 79573 86512 107435 129598 93162 100867 76682 82679 63682 49714 58199 77031 67111 84845 119119 70016 51460 132739 gamma-Glutamyl-Se-methylselenocysteine 125538 133559 167423 123992 227747 142869 145828 137364 92239 102757 123912 137236 124258 78461 96047 113713 171289 178453 108227 165709 132803 116617 199063 144731 125749 124281 71537 110169 55384 93627 85216 106234 293407 109374 91113 110874 122336 117673 121551 181770 90256 219800 107558 136227 122260 115519 gamma-L-Glutamyl-D-alanine 92645 200940 87990 123326 141895 200830 179225 204635 230607 214164 150404 116075 173093 145983 198363 205267 168260 172856 107739 194029 184938 149786 158423 181522 213770 133179 87744 209427 182842 180972 283952 267000 152897 373133 165217 152010 126259 82916 212500 452364 189951 436779 145227 176071 175048 119690 L-Homocysteine 14648 16568 23823 14054 32650 38006 16374 29646 35655 43328 5006 36761 32153 5219 12481 17504 12721 20751 26208 28468 18344 29457 31566 9492 20674 8578 6056 42198 7136 4942 37783 22154 37796 7004 7516 25724 16256 11911 12471 9262 13175 32120 21575 15049 26687 16419 5'-deoxy-5'-methylthioadenosine 326994 305346 416594 339972 422723 242002 267996 270363 417527 361216 408974 261439 0 410495 371901 396910 325165 338586 372168 361216 340348 369941 330791 266538 282651 281739 220066 309783 398230 398291 364129 378867 334950 388991 359799 272641 301552 0 0 270520 341249 382902 370671 357759 450910 232982 10-Formyltetrahydrofolate 3109 0 16906 21241 0 8014 14223 20694 0 4056 14506 2865 0 14914 12941 12874 5069 4289 6538 24698 0 25801 17021 0 0 8651 0 0 8070 12311 0 8793 9574 2830 2907 7015 22243 0 0 11372 24020 35958 3187 0 42321 7989 Ornithine 609798 848923 924047 665759 1276775 729361 806509 661834 573843 582250 592313 729077 462671 500432 603875 569039 1010860 865988 614539 680507 670442 606891 1130553 751028 726324 578774 439169 653711 340717 444611 446424 514466 1292193 572654 637347 619901 660674 462042 361007 937770 421685 1050380 635818 763230 732939 621861 L-Citrulline 758336 858448 869834 751974 827688 1025489 974183 849083 630121 866382 705082 795997 735729 738824 900623 1001466 880888 933413 982778 848940 949469 704259 824818 899689 756419 926426 843103 823935 924296 796065 1047847 1015144 1009545 1189859 905744 958637 727795 629897 814984 1375391 913283 1470545 970853 837245 1070529 713641 N1-Acetylspermidine 69380 114813 80198 83191 100168 88235 56309 55805 112968 54250 62340 106275 89030 56010 56413 48010 60044 105016 102195 123693 64841 70406 72078 75462 95799 103543 75723 113989 93468 79172 82412 116640 194628 72568 79871 110457 109735 54982 49965 97401 68425 124300 126597 101157 156079 132637 alpha-D-Glucosamine 1-phosphate 41004 40654 23969 37701 38403 31674 18605 20462 26383 20546 28509 40723 43208 40157 45502 29004 33283 44356 25329 38853 23804 43618 33265 23426 34613 35283 21696 48010 30546 22741 35625 42408 43949 44962 36288 45147 45893 29429 57311 84243 41352 54330 42673 64164 33911 73188 Homocarnosine 24456 11406 24098 24218 5709 6698 6385 16254 10670 18338 19810 7241 31881 21838 24173 19003 24210 17984 6401 18203 9641 25921 22716 29857 24844 18749 15521 8446 27605 24819 10554 22553 25014 17571 27982 16429 11353 31902 25187 24288 18149 21666 12899 16511 7183 10192 Carnosine 14953 30491 23512 12232 29720 8714 8949 12261 23408 15287 19861 22617 18768 16482 18540 13220 21064 28733 19312 14520 11934 11621 10309 20695 17898 26243 31171 34460 9343 8350 28857 44739 18470 16423 23400 22225 17309 11186 21212 10600 18516 10638 17175 32640 20965 25387 5-Guanidino-2-oxopentanoate 53695 82665 58290 57456 68557 81684 81856 64688 40892 73333 80442 61232 50055 82040 98972 87313 69924 80483 51372 105216 86262 79133 59494 58837 92779 49352 53350 71435 95876 67534 59317 55841 61349 82803 87683 67966 73664 41135 44381 102246 121688 109453 73438 66568 64225 62570 Creatine 27262950 28284014 23277392 23037634 31814696 17667426 12842805 18734278 31717642 19578210 31810226 29247802 32803648 23550784 31662902 18399336 35547468 26329800 30469042 20186210 16163439 19433694 17904056 23912502 28921302 21853986 17890478 26786942 16567012 20388042 22862266 19367594 16590068 20768074 23361558 25983350 24210414 19336286 18862946 30062654 34165764 32187224 26555406 24501914 28494632 19463484 N-Acetylornithine 16028 65263 54770 46378 59004 72843 83329 75782 52951 81796 47585 46772 58050 43754 100445 70737 60687 56953 48962 215416 57454 52586 39389 69904 31884 56991 47422 59954 63727 46782 47292 54883 91370 61712 35067 28318 38741 15793 61943 56568 52972 187500 37787 31565 16078 39057 Guanidinoacetate 182943 151232 85172 169618 232784 175979 165552 149529 139087 227830 160658 135657 148320 110144 196384 170760 226950 168237 120460 372497 167094 149102 184730 361115 199260 216176 186076 230542 183017 135066 138618 308954 680106 370715 164330 396811 327672 273407 168649 450928 349871 527924 215770 195913 245189 356204 trans-4-Hydroxy-L-proline 617753 285600 407120 626768 378940 377065 796854 601393 185358 731938 322402 240261 313910 346202 426255 437081 490024 240240 268459 335465 415412 414989 405200 497979 580961 360088 218520 289507 509482 412447 284866 283901 537658 329985 264445 204328 380583 188220 243526 317702 388286 377772 287030 214163 287506 227684 5-6-Dihydrouracil 158890 276924 111065 282147 394616 320660 74955 219269 351031 200516 159470 217862 154571 172721 209269 147556 205341 375408 304398 296848 174212 232540 304462 231594 292374 282348 247053 282491 261680 232542 282752 350266 605737 292914 158689 259639 419488 169943 63085 201405 230556 267469 263184 501021 379200 416405 Pantetheine 177348 226824 208134 222528 120535 97089 423055 217985 167713 259839 148035 47755 0 212162 149135 190263 188522 87621 184390 273688 187798 237128 149911 226681 184172 112535 213569 108673 327634 215436 158499 181667 191009 253070 314359 151410 158501 0 0 263862 358603 397785 154824 108900 525308 147178 Hypotaurine 5799 7039 17851 5913 15740 11018 27671 31356 13060 25451 8800 6348 5459 4999 18069 26355 22261 7146 3673 83009 7434 9026 4421 43013 6993 7180 7151 6346 9560 4092 4982 9096 54390 87097 43196 65836 39277 41502 8761 65297 59807 72997 12416 3635 3997 49735 L-Methionine S-oxide 232454 317820 218345 237898 342064 242916 235434 229007 276886 228883 213360 284062 253109 228294 213592 244053 255449 260323 273961 199297 224241 222714 222240 222643 228747 269623 261920 297624 239064 283328 282491 309795 274028 303125 210270 225240 207588 231249 220179 258252 247246 201085 242141 279478 185307 248143 5-Hydroxyindoleacetate 121527 230153 123187 206932 135753 112780 173754 113434 201768 129939 172369 147646 0 184319 158560 192378 136164 136513 132779 201642 137770 99854 146082 297941 156633 198535 116586 175394 208641 214187 302015 232619 188249 338531 192055 167128 200267 0 0 461107 233459 358849 132565 211461 177523 148275 Indole 4967395 5109692 4600406 4938226 6914678 5291882 4102316 4397343 5757372 4244881 5286317 4811377 0 5300896 5173688 4048100 4392679 4966791 6074833 4632929 4054200 3680726 4897633 6602428 4393306 5908124 6118908 5254020 4173728 5147590 5011461 5295053 5210973 5135343 4743476 5284086 2830376 0 0 4863496 4671359 7954153 6099780 5705217 8337896 4923859 Indole-3-acetaldehyde 492085 588697 449197 546582 747443 585243 453407 487289 652664 455531 569614 466655 0 576745 585100 425494 486480 525643 614646 521947 430973 419097 514535 825204 418913 655360 744064 603070 461535 575860 538862 548291 563472 625333 483599 599907 307924 0 0 532028 509235 834022 676844 605247 751880 474745 Indoxyl 189956 568875 126538 211094 397370 363368 214040 187607 288904 286589 187855 600175 0 254983 256430 151950 151166 227195 485309 214327 208355 175818 186803 398572 166125 472576 707607 621061 308434 272807 428463 438886 245040 164378 198690 468725 146978 0 0 295456 293830 228289 386780 560980 685572 279983 6-Hydroxykynurenic acid 90658 42812 119761 42945 72507 111514 73590 41560 68169 75735 58370 29511 0 95396 69193 39783 87638 131261 102436 52649 40292 18095 41236 105687 92969 118102 94711 22567 76237 81576 41819 59290 188262 96603 110022 43336 63591 0 0 49951 91860 67228 102255 59679 100934 23830 5-hydroxytryptophan 573083 398127 446740 508008 719597 532705 438449 446657 514523 382877 474845 342640 0 538391 428932 458427 431504 535131 470629 433005 296667 243163 341970 618861 342959 586119 613705 419910 392924 508384 450555 596511 656814 413439 450924 412733 295934 3743 0 443750 422797 838070 666329 560304 810931 376386 N-formyl kynurenine 507001 259147 401556 393473 481662 445951 385074 356313 427169 270909 455120 245031 0 553983 377393 362224 316258 408045 502656 224763 306144 283594 323373 503029 206060 421739 458347 299604 371469 534842 408439 419136 455653 312122 334905 460937 201111 0 0 311859 313792 503651 564564 428620 615712 340792 Picolinic acid 1140167 1388508 915360 977660 1366489 957462 695670 759194 945736 792121 953863 1138798 1066230 1081290 1212300 843819 1393903 1508960 820194 957756 1058633 1262848 1253892 907173 1135157 1436299 1083376 1374260 916386 1218597 870805 1292556 1510562 1474856 1376345 1121602 1528309 875850 1278466 1476776 1112457 1579877 1144797 1908298 1715465 1978042 Kynurenate 343380 174944 442052 166921 255249 388206 161200 257090 154769 253188 381833 189124 0 363278 277465 236333 317777 334630 297579 144259 113933 180374 185997 322486 491391 461048 296789 163558 304583 259057 242485 277129 174776 312715 371570 204255 222980 6564 0 292659 223323 323570 291508 286556 328874 163843 3-Methyleneoxindole 9683553 10607056 9385394 10379721 13903045 11193416 8708867 9119326 12385620 8621639 10618953 9461213 0 11225385 10390203 8489806 9210915 10605085 12448352 9677055 8181425 7595717 9892949 13802103 8677772 12327855 12534091 10961685 8179520 10354888 10210471 11301608 10672675 10201556 9924087 10796740 5780760 0 0 9931392 9536177 16279749 12623809 11754356 17494310 10053154 N-Methylethanolamine phosphate 105896 194297 119204 160831 200808 181875 82809 233060 172946 200935 104412 144625 113154 186578 156882 155615 242466 175911 137847 219173 218869 187425 115110 224066 141661 223779 133941 118229 103271 108619 132029 205908 185159 184316 159018 299701 210699 195927 133755 297280 273242 630134 211421 236809 197767 243361 Sphingosine 136002 105149 159293 216292 134999 190258 155523 118191 142226 102810 171037 65264 0 110253 125335 168140 120589 140963 116402 448713 89120 100855 151025 129197 144314 150400 135142 129088 117773 281785 156064 173861 143616 158232 114953 141247 161620 0 0 205520 153628 553943 124668 192556 354056 251855 Acetylcholine 898694 994466 792248 865094 1501755 1140768 770654 881044 1204899 1050758 868931 1103308 1192897 894057 1155621 689155 956160 863465 843711 990394 787189 1061242 794604 932938 1103961 1044258 699827 1012070 996915 726220 838480 958715 1597022 699616 795931 1446654 990417 900292 751952 1103811 1308920 1071494 1108927 1157037 1199546 1611889 Choline 10866124 10875635 9098676 9164205 7984560 7243700 7053978 7638145 3352841 6267654 15229675 18546724 16821442 9036083 13971776 19763466 23277234 16982342 13753099 13674160 14715039 15952987 11501437 12644152 13720753 9369925 5772967 15378111 8637797 10660188 9266109 10375397 7829602 12115345 13389259 18459162 19953334 11682195 14030700 15325253 14447044 22573096 20417890 13770405 19640386 14336776 L-Carnitine 24323136 21171790 21385604 27877502 38306752 30415202 37240176 26381434 14900472 34010948 26155000 21141646 23917702 26518512 27191510 21580814 26638864 28711234 26561706 32494000 24403426 32228806 29148030 20560714 24032832 35727888 26230322 26100170 21682122 20971432 15996635 23365210 20076074 22247328 17339812 26547040 19132112 22574466 23445560 21854040 28786838 45089868 26311112 25329800 27473440 36962456 AcCa 2:0 31832062 41142372 30870000 41433860 51078300 42413376 29432496 49476624 51606380 45892332 32431138 53445088 41325300 43810220 47447492 35152200 39961440 44457988 45008096 48106528 31721126 45930164 35311904 21807602 25921670 35116080 61592468 50980948 29043258 28892406 45300020 51553328 46269996 39890484 26419462 55004576 35819536 39172776 27111706 34647544 36155164 58679088 46262900 57146848 43610268 52338988 AcCa 3:0 1229121 1710727 770450 1606843 2101083 1101679 720232 1229282 1518801 2068170 1711189 1081199 1912624 2391997 2586070 1631038 1976482 2841913 1416287 2156437 2105774 2014125 2036985 1604203 1314035 1869259 1702769 1342622 965973 1196826 1612403 1194748 1734866 2270413 1767081 2578172 1712476 1849661 1607201 2356781 2679236 2154627 2801146 2537658 2182590 3007735 AcCa 4:0 7083006 19576166 6011775 8934067 9700067 14285591 18973418 13626620 8979357 9181913 4988256 5328226 42329 6671521 5309456 9090860 5162213 7396124 8623069 14278408 7147936 4999092 7035022 7824138 8452843 11606399 21322498 11343056 12040524 9924727 6689200 11895540 6188522 7179810 6792511 8824167 2565997 34800 35437 7198372 7702478 46933168 11113812 16750587 25280742 7539076 AcCa 4:0-OH 383571 325548 219015 474710 563676 348044 252796 551952 600747 476703 334705 571261 732938 506842 643183 437434 519067 401519 321640 514455 448705 679647 549217 269225 301869 291465 469305 621801 339411 304312 426391 598121 751016 548990 336760 702179 516572 664152 288885 374574 413232 712030 318987 713048 436990 776111 AcCa 4:0-DC 11116 58036 16989 15596 27620 19156 7170 32396 40563 25221 34915 24513 20414 9870 10974 23484 54751 21984 32430 9688 30007 34577 34049 5831 7619 6707 4374 31541 16129 20766 33607 28160 5251 10091 7362 13140 17505 5999 30323 17404 28365 10628 38803 19299 4843 25665 AcCa 5:1 62883 70226 89423 84389 77984 37892 80175 96365 44404 252409 99813 47323 0 112399 100954 106139 90547 74088 16674 145255 45067 87139 54940 110473 125152 61937 87852 73965 104323 87568 48244 60347 73539 111685 125094 126745 113783 0 0 140877 144562 254540 62459 106142 87638 112714 AcCa 5-OH 143908 129098 105556 143944 179705 173027 80256 147112 186197 207143 145391 211876 137350 135080 135436 136494 164517 207520 156035 151876 147242 181606 141029 143447 153785 170913 168888 200734 137175 152353 155456 237841 186885 181149 133876 210886 119646 105996 106247 129444 170118 132663 180478 215328 163406 220413 AcCa 6:0 448628 1520214 418775 950507 958873 1272246 1060802 1178908 1251218 731978 644631 827586 0 539617 703991 689983 383898 689615 539672 1103658 453845 401136 663858 874647 883237 1507901 2027923 1948710 1402949 1084586 756317 1274972 1100121 878163 976963 1248965 571547 0 0 932334 590316 3308988 528747 2214388 866166 764591 AcCa 6-DC 8613 29206 8061 11295 51774 9904 6032 24933 50024 14141 32208 51105 38187 24860 40382 32248 62761 36247 55897 15988 37025 70847 49005 37868 21466 26696 8172 39658 13976 5809 29919 52362 74633 28674 9141 35205 27805 27856 12264 23052 18338 20491 31166 19067 20233 41594 AcCa 8:0 228251 524843 221537 432332 371863 400542 236221 427592 662982 288659 261128 388710 0 320594 335899 387270 270304 396264 340365 385927 320479 302990 418038 261907 275667 536863 773513 726920 465905 311779 357275 721337 629290 414853 459986 601364 431564 0 0 324837 268769 1110491 395083 914904 490693 472619 AcCa 8:1 70006 129472 73520 84954 104046 111873 70844 93055 164737 117207 105759 132390 0 103000 131650 111823 142352 106575 109725 125828 110068 99620 110477 112332 84086 93979 183090 153042 111003 86267 153708 154198 171478 140037 119169 223677 102821 0 0 114503 122111 195369 78483 148542 91633 132367 AcCa 10:1 90407 277511 194513 160918 195764 210763 129422 202451 245093 157977 192579 229911 0 213733 211978 217735 190424 219293 262277 215756 164755 150101 172427 211033 146052 187318 294954 244343 135819 155182 134532 288459 302154 190612 273742 298788 205661 0 0 144912 171579 357838 290119 277187 323841 341446 AcCa 12:0 177168 415143 217919 299202 258523 204170 174417 236810 482499 218748 198839 355821 0 203618 274691 271802 285770 299012 255310 312630 198997 253990 278821 152108 116211 183368 459892 463638 193682 241632 271667 491189 535389 218263 294442 416284 301775 0 0 181376 199125 502754 295097 457650 423520 374297 AcCa 12:1 96511 226053 139166 149147 138038 244490 67730 178492 290464 149241 116308 298930 0 151584 223864 141267 137852 229283 222145 182005 167524 121741 191676 96140 61409 141668 323763 323483 100280 112295 149822 265962 390948 131835 144753 288803 147838 0 0 103673 109412 239835 333746 252554 336320 314081 AcCa 14:0 302836 587412 188871 332270 317303 350935 185091 339411 542173 431354 200615 321477 0 191198 250072 392799 361610 316136 295911 435692 210459 257772 384241 301268 155706 229487 476869 514717 188966 251601 437961 643259 749026 243801 388909 390766 340037 0 0 136809 253411 459645 218094 508743 475169 513860 AcCa 14:1 511850 1044005 567489 765322 861241 467678 411891 689143 1322685 526842 366233 634801 0 424743 550750 556210 548825 558785 611134 755310 439248 431905 590896 313855 219227 605883 1111833 1209726 439573 565754 902757 1104684 1408448 557059 568456 1094131 598801 0 0 338419 358987 807664 692368 985507 842124 940487 AcCa 16:1 399413 604946 354180 538376 368228 231644 275724 419778 598936 258703 193397 244470 0 247529 274935 182432 301638 201009 363257 414380 251797 209125 357475 243239 155904 222130 396966 471106 210189 388833 470626 665551 607713 122568 269068 358722 259819 0 0 126385 157017 290098 214449 535473 411085 342058 AcCa 18:2 169723 150161 161320 173728 159801 99575 119492 209122 283054 132653 237320 158056 0 190729 219245 245288 264410 190211 243529 338952 329103 228705 228712 160790 82168 98296 168759 168869 114495 145020 156359 200580 353075 166762 363692 395380 225866 0 0 168583 148553 498526 277211 304032 393470 313818 Butanoic/Butyric acid 150798 114747 130624 119666 99311 121277 105695 94717 125844 107859 102148 118767 108202 99263 107708 105675 121718 86795 98887 82668 126872 102983 118192 103976 108395 109776 121629 123180 128002 116644 115292 117596 137318 113793 120415 124670 104853 91964 106299 96931 115684 117156 112306 96452 99669 114238 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID Pathway m/z r.t. L-arginine C00062 Amino acids 175.1185 0.6300 L-cysteine C00097 Amino acids 122.0270 0.6560 L-histidine C00135 Amino acids 156.0764 0.6080 L-leucine/isoleucine C00123 Amino acids 132.1016 0.6920 L-lysine C00047 Amino acids 147.1124 0.6150 L-methionine C00073 Amino acids 150.0580 0.7800 L-proline C00148 Amino acids 116.0707 0.6660 L-threonine C00188 Amino acids 120.0655 0.6420 L-tryptophan C00078 Amino acids 205.0966 1.7250 L-tyrosine C00082 Amino acids 182.0807 0.7930 L-valine C00183 Amino acids 118.0863 0.6770 Guanine C00242 Nucleotides 152.054214 0.78 Cytidine C00475 Nucleotides 244.091827 0.666 Cytosine C00380 Nucleotides 112.05072 0.682 IDP C00104 Nucleotides 429.022583 0.779 Xanthine C00385 Nucleotides 153.040268 0.789 Allantoate C00499 Nucleotides 177.061081 0.618 2',3'-Cyclic CMP C02354 Nucleotides 306.048523 0.717 Pyridoxal C00250 Nucleotides 168.065109 0.674 Nicotinamide C00153 Nucleotides 123.055206 0.793 D-Glyceraldehyde 3-phosphate/Glycerone phosphate C00118 Glycolysis 171.005112 0.587 Glutathione C00051 GSH homeostasis 308.089935 0.667 gamma-Glutamyl-Se-methylselenocysteine C05695 Gamma-glutamyls 313.033234 0.61 gamma-L-Glutamyl-D-alanine C03738 Gamma-glutamyls 219.096878 0.67 L-Homocysteine C00155 Serine biosynthesis and one-carbon metabolism 136.042526 0.675 5'-deoxy-5'-methylthioadenosine C00170 Serine biosynthesis and one-carbon metabolism 298.095734 1.712 10-Formyltetrahydrofolate C00234 Folate pool (One carbon metabolism) 474.171661 1.708 Ornithine C01602 Urea cycle 133.096909 0.595 L-Citrulline C00327 Urea cycle 176.102539 0.643 N1-Acetylspermidine C00612 Polyamines 188.175171 0.642 alpha-D-Glucosamine 1-phosphate C06156 Aminosugars 260.04834 0.58 Homocarnosine C00884 Arginine and proline metabolism 241.128754 0.621 Carnosine C00386 Arginine and proline metabolism 227.113174 0.603 5-Guanidino-2-oxopentanoate C03771 Arginine and proline metabolism 174.086899 0.675 Creatine C00300 Arginine and proline metabolism 132.076508 0.656 N-Acetylornithine C00437 Arginine and proline metabolism 175.107407 0.675 Guanidinoacetate C00581 Arginine and proline metabolism 118.061119 0.65 trans-4-Hydroxy-L-proline C01157 Arginine and proline metabolism 132.065384 0.65 5-6-Dihydrouracil C00429 Panthothenate metabolism 115.050293 0.672 Pantetheine C00831 Panthothenate metabolism 279.132996 1.701 Hypotaurine C00519 Sulfur metabolism 110.027115 0.694 L-Methionine S-oxide C02989 Sulfur metabolism 166.052811 0.777 5-Hydroxyindoleacetate C05635 Indole and Tryptophan 192.067734 1.751 Indole C00463 Indole and Tryptophan 118.065147 1.731 Indole-3-acetaldehyde C00637 Indole and Tryptophan 160.075256 1.722 Indoxyl C05658 Indole and Tryptophan 134.059769 1.797 6-Hydroxykynurenic acid C08480 Indole and Tryptophan 206.044144 1.73 5-hydroxytryptophan C00643 Indole and Tryptophan 221.091537 1.719 N-formyl kynurenine C02700 Indole and Tryptophan 237.086258 1.722 Picolinic acid C10164 Indole and Tryptophan 124.040642 0.582 Kynurenate C01717 Indole and Tryptophan 190.049332 1.743 3-Methyleneoxindole C02796 Indole and Tryptophan 146.059647 1.725 N-Methylethanolamine phosphate C01210 Glycerophospholipid biosynthesis 156.041748 0.635 Sphingosine C00319 Glycerophospholipid biosynthesis 300.288696 1.995 Acetylcholine C01996 Glycerophospholipid biosynthesis 146.117188 0.67 Choline C00114 Glycerophospholipid biosynthesis 104.107208 0.643 L-Carnitine C00318 Carnitine and fatty acid metabolism 162.112015 0.648 AcCa 2:0 C02571 Carnitine and fatty acid metabolism 204.122391 0.676 AcCa 3:0 C03017 Carnitine and fatty acid metabolism 218.13797 0.675 AcCa 4:0 C02862 Carnitine and fatty acid metabolism 232.15361 1.707 AcCa 4:0-OH HMDB13127 Carnitine and fatty acid metabolism 248.148483 0.67 AcCa 4:0-DC HMDB13133 Carnitine and fatty acid metabolism 262.127838 0.672 AcCa 5:1 HMDB02366 Carnitine and fatty acid metabolism 244.153503 1.741 AcCa 5-OH ac107 Carnitine and fatty acid metabolism 262.164062 0.675 AcCa 6:0 HMDB00756 Carnitine and fatty acid metabolism 260.184814 1.778 AcCa 6-DC ac109 Carnitine and fatty acid metabolism 290.158752 0.679 AcCa 8:0 HMDB00791 Carnitine and fatty acid metabolism 288.215851 1.832 AcCa 8:1 ac111 Carnitine and fatty acid metabolism 286.200287 1.808 AcCa 10:1 CID57357170 Carnitine and fatty acid metabolism 314.231445 1.862 AcCa 12:0 HMDB02250 Carnitine and fatty acid metabolism 344.278412 1.945 AcCa 12:1 HMDB13326 Carnitine and fatty acid metabolism 342.262787 1.917 AcCa 14:0 HMDB05066 Carnitine and fatty acid metabolism 372.311676 1.987 AcCa 14:1 HMDB13329 Carnitine and fatty acid metabolism 370.293945 1.963 AcCa 16:1 HMDB06317 Carnitine and fatty acid metabolism 398.325134 2.006 AcCa 18:2 HMDB01064 Carnitine and fatty acid metabolism 424.340454 2.02 Butanoic/Butyric acid C00246 Saturated Fatty acids 89.060143 0.784 METABOLITES_END #END