#METABOLOMICS WORKBENCH micaelaroy_20211228_054040_mwtab.txt DATATRACK_ID:3014 STUDY_ID:ST002038 ANALYSIS_ID:AN003315 PROJECT_ID:PR001288 VERSION 1 CREATED_ON January 3, 2022, 8:03 am #PROJECT PR:PROJECT_TITLE Irradiation causes alterations of polyamine, purine and sulfur metabolism in red PR:PROJECT_TITLE blood cells and multiple organs PR:PROJECT_SUMMARY Investigating the metabolic effects of radiation is critical to understand the PR:PROJECT_SUMMARY impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic PR:PROJECT_SUMMARY stem cell transplantation in the clinic or in laboratory studies), space travel, PR:PROJECT_SUMMARY and exposure to environmental radiation. In patients undergoing hemopoietic stem PR:PROJECT_SUMMARY cell transplantation, iron overload is a common risk factor for poor outcomes. PR:PROJECT_SUMMARY Previous studies assert that both irradiation and iron independently modulate PR:PROJECT_SUMMARY tryptophan and indole metabolism of the microbiome, which may in turn impact PR:PROJECT_SUMMARY host immune response. However, no studies have interrogated the multi-organ PR:PROJECT_SUMMARY effects of these treatments concurrently. Herein, we use a model that PR:PROJECT_SUMMARY recapitulate transfusional iron overload, a condition often observed in PR:PROJECT_SUMMARY chronically transfused patients with thalassemia, sickle cell disease, or PR:PROJECT_SUMMARY myelodysplastic syndrome. We applied an omics approach to investigate the impact PR:PROJECT_SUMMARY of both iron load and irradiation on the host metabolome. Our results revealed PR:PROJECT_SUMMARY dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen, PR:PROJECT_SUMMARY and liver energy and redox metabolism. Increases in polyamines and purine PR:PROJECT_SUMMARY salvage metabolites were observed in organs with high oxygen consumption PR:PROJECT_SUMMARY including the heart, kidney, and brain. Irradiation also impacted the metabolism PR:PROJECT_SUMMARY of the duodenum, colon, and stool, suggesting a potential effect on the PR:PROJECT_SUMMARY microbiome. Iron infusion affected the respose to radiation in the organs and PR:PROJECT_SUMMARY blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism, PR:PROJECT_SUMMARY and affected glucose, sulfur (especially methionine and glutathione systems) and PR:PROJECT_SUMMARY tryptophan metabolism in the liver, stool, and brain. Together, the results PR:PROJECT_SUMMARY suggest that radiation impacts metabolism on a multi-organ level with a PR:PROJECT_SUMMARY significant interaction of host iron status. PR:INSTITUTE University of Colorado Anschutz Medical Campus PR:LAST_NAME Roy PR:FIRST_NAME Micaela PR:ADDRESS 13001 E 17th Pl, Aurora PR:EMAIL micaela.roy@cuanschutz.edu PR:PHONE 9259977554 #STUDY ST:STUDY_TITLE Irradiation causes alterations of polyamine, purine and sulfur metabolism in red ST:STUDY_TITLE blood cells and multiple organs (Duodenum) ST:STUDY_SUMMARY Investigating the metabolic effects of radiation is critical to understand the ST:STUDY_SUMMARY impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic ST:STUDY_SUMMARY stem cell transplantation in the clinic or in laboratory studies), space travel, ST:STUDY_SUMMARY and exposure to environmental radiation. In patients undergoing hemopoietic stem ST:STUDY_SUMMARY cell transplantation, iron overload is a common risk factor for poor outcomes. ST:STUDY_SUMMARY Previous studies assert that both irradiation and iron independently modulate ST:STUDY_SUMMARY tryptophan and indole metabolism of the microbiome, which may in turn impact ST:STUDY_SUMMARY host immune response. However, no studies have interrogated the multi-organ ST:STUDY_SUMMARY effects of these treatments concurrently. Herein, we use a model that ST:STUDY_SUMMARY recapitulate transfusional iron overload, a condition often observed in ST:STUDY_SUMMARY chronically transfused patients with thalassemia, sickle cell disease, or ST:STUDY_SUMMARY myelodysplastic syndrome. We applied an omics approach to investigate the impact ST:STUDY_SUMMARY of both iron load and irradiation on the host metabolome. Our results revealed ST:STUDY_SUMMARY dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen, ST:STUDY_SUMMARY and liver energy and redox metabolism. Increases in polyamines and purine ST:STUDY_SUMMARY salvage metabolites were observed in organs with high oxygen consumption ST:STUDY_SUMMARY including the heart, kidney, and brain. Irradiation also impacted the metabolism ST:STUDY_SUMMARY of the duodenum, colon, and stool, suggesting a potential effect on the ST:STUDY_SUMMARY microbiome. Iron infusion affected the respose to radiation in the organs and ST:STUDY_SUMMARY blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism, ST:STUDY_SUMMARY and affected glucose, sulfur (especially methionine and glutathione systems) and ST:STUDY_SUMMARY tryptophan metabolism in the liver, stool, and brain. Together, the results ST:STUDY_SUMMARY suggest that radiation impacts metabolism on a multi-organ level with a ST:STUDY_SUMMARY significant interaction of host iron status. ST:INSTITUTE University of Colorado Anschutz Medical Campus ST:LAST_NAME Roy ST:FIRST_NAME Micaela ST:ADDRESS 13001 E 17th Pl, Aurora, CO 80045 ST:EMAIL micaela.roy@cuanschutz.edu ST:PHONE 303-724-3339 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-1 SUBJECT_SAMPLE_FACTORS - 2 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-2 SUBJECT_SAMPLE_FACTORS - 3 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-3 SUBJECT_SAMPLE_FACTORS - 4 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-4 SUBJECT_SAMPLE_FACTORS - 6 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-5 SUBJECT_SAMPLE_FACTORS - 7 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-6 SUBJECT_SAMPLE_FACTORS - 8 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-7 SUBJECT_SAMPLE_FACTORS - 9 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-8 SUBJECT_SAMPLE_FACTORS - 10 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-9 SUBJECT_SAMPLE_FACTORS - 11 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-10 SUBJECT_SAMPLE_FACTORS - 13 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-11 SUBJECT_SAMPLE_FACTORS - 14 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-12 SUBJECT_SAMPLE_FACTORS - 15 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-13 SUBJECT_SAMPLE_FACTORS - 16 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-14 SUBJECT_SAMPLE_FACTORS - 17 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-15 SUBJECT_SAMPLE_FACTORS - 18 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-16 SUBJECT_SAMPLE_FACTORS - 19 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-17 SUBJECT_SAMPLE_FACTORS - 20 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-18 SUBJECT_SAMPLE_FACTORS - 21 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-19 SUBJECT_SAMPLE_FACTORS - 22 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-20 SUBJECT_SAMPLE_FACTORS - 23 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-21 SUBJECT_SAMPLE_FACTORS - 24 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-22 SUBJECT_SAMPLE_FACTORS - 25 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-23 SUBJECT_SAMPLE_FACTORS - 26 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-24 SUBJECT_SAMPLE_FACTORS - 27 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-25 SUBJECT_SAMPLE_FACTORS - 28 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-26 SUBJECT_SAMPLE_FACTORS - 29 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-27 SUBJECT_SAMPLE_FACTORS - 30 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-28 SUBJECT_SAMPLE_FACTORS - 31 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-29 SUBJECT_SAMPLE_FACTORS - 32 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-30 SUBJECT_SAMPLE_FACTORS - 33 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-31 SUBJECT_SAMPLE_FACTORS - 34 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-32 SUBJECT_SAMPLE_FACTORS - 35 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-33 SUBJECT_SAMPLE_FACTORS - 36 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-34 SUBJECT_SAMPLE_FACTORS - 37 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-35 SUBJECT_SAMPLE_FACTORS - 38 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-36 SUBJECT_SAMPLE_FACTORS - 39 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-37 SUBJECT_SAMPLE_FACTORS - 40 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-38 SUBJECT_SAMPLE_FACTORS - 41 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-39 SUBJECT_SAMPLE_FACTORS - 42 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-40 SUBJECT_SAMPLE_FACTORS - 43 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-41 SUBJECT_SAMPLE_FACTORS - 44 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-42 SUBJECT_SAMPLE_FACTORS - 45 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-43 SUBJECT_SAMPLE_FACTORS - 46 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-44 SUBJECT_SAMPLE_FACTORS - 47 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-45 SUBJECT_SAMPLE_FACTORS - 48 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-46 SUBJECT_SAMPLE_FACTORS - 49 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-47 SUBJECT_SAMPLE_FACTORS - 50 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-48 SUBJECT_SAMPLE_FACTORS - 51 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-49 SUBJECT_SAMPLE_FACTORS - 52 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-50 SUBJECT_SAMPLE_FACTORS - 53 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-51 SUBJECT_SAMPLE_FACTORS - 54 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-52 SUBJECT_SAMPLE_FACTORS - 55 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-53 SUBJECT_SAMPLE_FACTORS - 56 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-54 SUBJECT_SAMPLE_FACTORS - 57 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-55 SUBJECT_SAMPLE_FACTORS - 58 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-56 SUBJECT_SAMPLE_FACTORS - 59 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-57 SUBJECT_SAMPLE_FACTORS - 60 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-58 #COLLECTION CO:COLLECTION_SUMMARY At day +4 post irradiation, mice were euthanized and tissue was collected, CO:COLLECTION_SUMMARY weighted, and stored at -80C until further processing. CO:SAMPLE_TYPE Duodenum #TREATMENT TR:TREATMENT_SUMMARY After one week of acclimatization in a pathogen-free facility, cohorts of mice TR:TREATMENT_SUMMARY were retro-orbitally infused with phosphate buffer saline (PBS) or 12.5 mg of TR:TREATMENT_SUMMARY iron dextran (Henry Shein Animal Health, Dublin, OH), twice a week for 2 weeks TR:TREATMENT_SUMMARY for a total of 50 mg of iron. After 2 days of rest, mice were then divided in TR:TREATMENT_SUMMARY groups and irradiated with 7, 8, 9, 10, 11 Gy of C-137 (n=5 per group). Total TR:TREATMENT_SUMMARY dose was split in 2 doses 3 hours apart. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Tissue was extracted in 1mL of methanol:acetonitrile:water (5:3:2, v/v/v).29 SP:SAMPLEPREP_SUMMARY After vortexing at 4°C for 30 min, extracts were separated from the protein SP:SAMPLEPREP_SUMMARY pellet by centrifugation for 10 min at 10,000g at 4°C and stored at −80°C SP:SAMPLEPREP_SUMMARY until analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 (150 x 2.1mm, 2.6 um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Samples (10uL injection for cells, 20uL injection for SUPs) were introduced to MS:MS_COMMENTS the MS via electrospray ionization with the MS scanning in full MS mode (2 MS:MS_COMMENTS µscans) and ddMS2 (top15) over the range of 65-950 m/z. Technical replicates MS:MS_COMMENTS were injected every six to twelve samples to ensure instrument stability (Nemkov MS:MS_COMMENTS et al., 2019). Metabolites were manually selected integrated with Maven MS:MS_COMMENTS (Princeton University) in conjunction with the KEGG database. Peak quality was MS:MS_COMMENTS determined using blanks, technical mixes, and 13C abundance. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area top MS_METABOLITE_DATA_START Samples 1 2 3 4 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Factors Treatment:Saline | Radiation Dose:no irradiated Treatment:Saline | Radiation Dose:no irradiated Treatment:Saline | Radiation Dose:no irradiated Treatment:Saline | Radiation Dose:no irradiated Treatment:IV iron | Radiation Dose:no irradiated Treatment:IV iron | Radiation Dose:no irradiated Treatment:IV iron | Radiation Dose:no irradiated Treatment:IV iron | Radiation Dose:no irradiated Treatment:IV iron | Radiation Dose:no irradiated Treatment:Saline | Radiation Dose:Gy7 Treatment:Saline | Radiation Dose:Gy7 Treatment:Saline | Radiation Dose:Gy7 Treatment:Saline | Radiation Dose:Gy7 Treatment:IV iron | Radiation Dose:Gy7 Treatment:IV iron | Radiation Dose:Gy7 Treatment:IV iron | Radiation Dose:Gy7 Treatment:IV iron | Radiation Dose:Gy7 Treatment:IV iron | Radiation Dose:Gy7 Treatment:Saline | Radiation Dose:Gy8 Treatment:Saline | Radiation Dose:Gy8 Treatment:Saline | Radiation Dose:Gy8 Treatment:Saline | Radiation Dose:Gy8 Treatment:Saline | Radiation Dose:Gy8 Treatment:IV iron | Radiation Dose:Gy8 Treatment:IV iron | Radiation Dose:Gy8 Treatment:IV iron | Radiation Dose:Gy8 Treatment:IV iron | Radiation Dose:Gy8 Treatment:IV iron | Radiation Dose:Gy8 Treatment:Saline | Radiation Dose:Gy9 Treatment:Saline | Radiation Dose:Gy9 Treatment:Saline | Radiation Dose:Gy9 Treatment:Saline | Radiation Dose:Gy9 Treatment:Saline | Radiation Dose:Gy9 Treatment:IV iron | Radiation Dose:Gy9 Treatment:IV iron | Radiation Dose:Gy9 Treatment:IV iron | Radiation Dose:Gy9 Treatment:IV iron | Radiation Dose:Gy9 Treatment:IV iron | Radiation Dose:Gy9 Treatment:Saline | Radiation Dose:Gy10 Treatment:Saline | Radiation Dose:Gy10 Treatment:Saline | Radiation Dose:Gy10 Treatment:Saline | Radiation Dose:Gy10 Treatment:Saline | Radiation Dose:Gy10 Treatment:IV iron | Radiation Dose:Gy10 Treatment:IV iron | Radiation Dose:Gy10 Treatment:IV iron | Radiation Dose:Gy10 Treatment:IV iron | Radiation Dose:Gy10 Treatment:IV iron | Radiation Dose:Gy10 Treatment:Saline | Radiation Dose:Gy11 Treatment:Saline | Radiation Dose:Gy11 Treatment:Saline | Radiation Dose:Gy11 Treatment:Saline | Radiation Dose:Gy11 Treatment:Saline | Radiation Dose:Gy11 Treatment:IV iron | Radiation Dose:Gy11 Treatment:IV iron | Radiation Dose:Gy11 Treatment:IV iron | Radiation Dose:Gy11 Treatment:IV iron | Radiation Dose:Gy11 Treatment:IV iron | Radiation Dose:Gy11 L-alanine 175450700 181705300 164120600 220766100 267960600 107960800 169740200 325276600 122192300 122340000 177479000 132059400 178681000 126572400 202946100 144896200 149378000 107403100 173749900 141440500 157558100 107486500 127495200 178423800 109071200 96361280 132775700 184966400 218546100 234330000 158953400 100670200 157775900 179616000 196619300 142129500 292243500 97865770 248759500 219528400 168012500 190906600 228889000 164790300 187610600 169223000 141740400 232795300 158304100 134364200 80235450 92733530 127766600 190809500 145420300 182817700 126315300 102522200 L-arginine 22079720 17523820 38326360 69530390 89401770 1439440 24041390 251013500 21404700 14175020 73628810 12139950 30649740 11696790 47218830 8994271 18110500 5824782 60139080 21838640 19472190 10624810 15422160 93024900 27959610 7139854 17356430 49933630 27798720 106857400 37180970 3690029 17901530 12185620 61569580 11603980 143180300 1620618 85133370 75997400 47087940 22093070 57182980 32883440 87007020 10773330 18988390 69944090 71503460 18760730 2235091 2605925 9720558 39625800 22795120 44631460 10408400 12293810 L-asparagine 9716349 6928442 9035079 9859117 13972180 2860850 7661038 15482630 4510237 5596408 6924638 4173785 8724355 6896430 10036960 6942516 5404480 3123032 9279378 6948638 7022726 2817406 4908382 9371484 4618924 3612968 5315348 11949150 13585750 14130060 7306514 3176185 5869660 6702552 12017360 6932048 17622600 2031169 17552570 16617320 8250820 8714430 14219360 9304549 9678110 3948707 6762146 15862010 11460110 5379922 1972913 2281643 5074610 10675540 9231583 11739940 5094188 4989665 L-aspartate 14526960 14714260 14621960 16178960 23173570 8235924 12942740 20230340 10998770 11233860 10402590 8931229 14245050 10691100 14009690 10810800 9514597 5344238 14517450 12227670 11395870 9284072 8890689 14566400 8578625 6700322 10303060 14868890 17757130 19385470 13725760 7179006 10121000 12259470 19402880 9903115 24265420 4212314 22129600 22378270 12229480 13759970 16981420 13719640 13782220 10961170 10221670 18491950 14627140 9605349 5894158 4518154 8254148 13897700 13282280 13428920 6792462 8849311 L-cysteine 15199460 6275120 3095751 11108390 10388490 6334308 9010036 26057230 5641446 10551920 27422370 10190760 12213700 6735934 18229820 11087730 7816194 5410258 14003560 7230696 7766536 2470515 6443648 19665760 12634530 7925682 7271622 9490001 11173520 18879090 11970000 4796188 6459974 7475024 5066838 6071926 14657140 4152555 18976470 32858530 13312250 8551077 14109870 9875907 16976170 11402540 15134320 19735170 27070360 9376093 6489432 7084104 6909796 9059627 13232350 12737330 12349340 8357934 L-glutamate 114344000 96604820 111251900 100543300 173765000 56792720 99111430 178647000 78713220 111859000 111744500 87374470 112058800 105629800 132676100 104769800 85898340 63026070 131957000 98751980 105508400 57080240 68095860 107347600 76156830 73270410 74696870 106555500 165316900 144913500 115932600 60132820 69011660 107578600 151044200 74148950 160077200 59374400 203569700 156177100 106538500 115942000 164774400 124500500 124611900 95084250 106004200 141047000 141388100 87703580 58809840 59341200 79927030 117557700 90578070 137218500 104275900 81161820 L-glutamine 52858160 36116530 41141320 61250160 91037470 16386920 42998920 100215200 29029650 32044300 55425870 26209910 47663970 35976840 67070540 27250440 34152670 27473450 64067330 39041490 39170760 51706460 25928430 67534820 27625810 24121380 33669000 76454590 59462830 68114940 41493410 10848380 27664580 54040530 77748960 31156810 98142080 6894268 89972820 90209540 48345660 40160790 71156180 55088320 64574930 48777290 41459800 91594530 65454640 32918770 8673612 10144400 23515390 59681460 45527500 62930130 34443680 61195040 glycine 23179970 18552050 18207890 22091950 27016290 15091010 18861400 30184760 15542500 20003130 20853740 19065770 21582930 17808720 26389960 23249350 18200310 15419150 22223220 18713140 19424240 11908100 14919370 21088070 14409420 14897040 16520940 22592630 27850630 22058660 17877880 13189080 17505070 21674640 26059080 15777360 29320270 13434260 27505060 27633390 21869400 24331350 28482550 22424630 21489570 22228980 19792830 23800300 21637970 17743550 12388040 13753120 17486420 20105630 20437680 22029350 20351240 19052050 L-histidine 27947700 21330860 23084610 37510150 49785010 8821575 24930890 70216590 14650170 19683270 24722220 14691440 26924100 17238150 32506290 15470000 19100100 10560900 30937310 23544170 18400970 9148519 14543200 33627560 16233900 10909550 18892460 33794570 35288280 45215320 26187290 12164980 21399820 24796530 43018600 19932610 70829820 8309362 62095470 51743870 30196980 30627610 43574990 35071820 35479620 13729430 20249480 47290750 36896440 15876760 7278978 9491723 16891350 34355170 26307110 30679450 13984580 20451110 L-leucine/isoleucine 1003839000 553701400 878098400 1051934000 1713443000 327854300 740240800 1956731000 596561200 556394400 947056100 526258600 1104657000 672509600 1047965000 549305100 664490200 270563900 1092894000 815096600 681123000 264384200 544874600 1158958000 589384300 422419200 533060000 1060873000 1112052000 1554086000 991299600 417781800 570928800 694489700 1451636000 669671600 1745874000 238642600 1413039000 1605805000 857443300 727598500 1233094000 910934700 1343230000 342446700 626915800 1524782000 1386810000 638826600 210118700 262610600 366243600 1185888000 744782800 847504200 480928400 571353500 L-lysine 68675160 62444010 68248540 128106100 164951900 18538290 57015950 263606300 53533230 53896470 93168820 40077280 79273760 38934280 92027640 34144020 53851620 21920740 96541310 63133220 55749730 18469180 49567920 91255360 51138080 23815330 48402340 89545500 118629600 168617400 85542660 31014470 54667400 49096160 124039700 50576130 212350000 21364950 182597500 156094100 89242740 66376820 129767400 88616810 144593000 28886380 51915940 128711400 117921700 42681560 15346390 21275190 36071330 88103160 69155450 83016140 30342750 48211410 L-methionine 161082500 82748070 151554500 159927200 198448400 53581830 117953700 241107700 95180890 92217050 149081100 83969830 158143100 101720200 161442200 88390530 98862120 49161680 170889400 121406000 106325300 43565560 87015930 186936300 96062530 64041580 75753860 153734800 174781600 223742200 157184300 69561830 82900650 111086500 210148300 101874700 226641900 44347680 214414400 242193600 131154000 110878200 192801900 146781500 198765400 56872280 96518090 226961200 211174500 102404000 38229580 49513840 59112670 169036900 107416200 136115500 76975240 86352200 L-phenylalanine 253610900 146059200 236563400 301189900 377714000 71259480 184517100 520623800 160820500 174302900 265863800 120583800 244764800 146992900 240114000 138480900 147581400 64445590 266955000 180841000 147203800 75634390 144841900 340735400 166563200 94815380 126589800 280924200 259486200 386629300 214687400 88563270 129735400 172944500 329725000 148004300 381958600 48408540 366802300 398506700 245490000 128744500 308985400 256826500 334383900 82140780 167959400 341790700 318413100 147617100 49227070 57864910 97435240 261518800 187467300 269470300 121859600 113153000 L-proline 425933700 346749300 307751100 397260600 649031600 206410400 310988800 397144300 244689100 275289500 257048200 208124000 346301900 278144000 325377400 318898000 262838500 186893200 372004500 327987700 250212600 104307400 198168600 256736300 189684300 170858700 218773100 262773500 592260800 535462000 286899800 197015300 287734600 347251100 540386100 294169100 512557500 164257700 506927000 509301100 241184000 387340400 406959500 379540500 309720000 254011300 324042700 501593700 431200800 245211300 180454500 188419200 260876700 438577600 369558400 360533200 267486400 272127000 L-serine 16671520 10508940 16778820 15312820 24423290 5299152 11749380 23786170 8763927 10553420 12403640 7592152 14111940 11533420 15594610 12650500 8347050 4799384 16940100 10897760 11944300 5040946 9323659 18210590 8446257 6079040 9105189 19648950 21147080 21914780 13796940 6223532 8079162 10237670 21437880 9971243 24611260 4797564 30385510 26771150 14434970 12888260 24323910 15344120 16951260 5494558 11728720 27951030 18441530 9326438 3378706 4508606 7949056 16812220 14312660 18008640 8839312 8827768 L-threonine 40917820 33006720 42098300 41887710 71345260 14204020 34425740 86157270 23742410 28784210 39500230 22529860 42350970 29296390 45030810 27407400 25100370 15970230 49108050 29749630 35223270 13851610 23068330 45538490 21253720 14197880 21756360 53182400 54939850 65168540 39410930 19670350 30066060 32992330 60404420 30161380 77258890 12858840 86497720 72158880 39884640 40063320 67650490 42723530 47751430 18182480 32112430 75195350 53731630 28196750 9959297 14200710 25555860 48455000 36612950 51678200 23705210 28143350 L-tryptophan 78254820 64976020 69801810 146036500 181448300 25865080 78660570 316919600 51162850 62793440 104968000 37298270 98809410 57722610 113534200 51137190 61196140 29405080 99470540 71800590 74989140 26893110 45060320 127006200 51893870 31646370 58267600 96207110 150710700 168487800 81396630 39638000 60303020 72539750 147593200 63257780 209478600 22739150 167254000 153616700 88535450 101663100 109991200 105611500 131007500 43065230 62981180 138131200 130776200 52137980 26811120 28453180 50543970 111302300 69988300 112655600 50129160 72421370 L-tyrosine 154444000 118475400 143010400 174907200 172088700 42498530 117191600 298381700 93063640 85771580 168362800 77887660 163982800 85845880 178818600 71544680 110789200 40410480 163642500 118418900 110079100 48001440 89634260 200055800 97471810 56329260 78855260 155845200 159212500 225297900 136486100 55193500 104899400 114644900 206385400 98292220 262997400 30145450 205658000 209117800 133722700 108481000 176430500 155215600 195168500 91613700 93156670 205611100 196951400 111775600 30340140 38726080 74301500 159246300 103357500 124869600 75522940 91811210 L-valine 490151500 343884900 419486600 523008500 703473600 261751400 413576700 679243500 362012800 364654000 376985800 328767800 549880100 355601300 434816900 376570600 345717200 264436300 521716800 451323000 406844000 378853900 331895800 602521300 335857100 271272800 341112800 552065000 615343800 751469600 527900700 291184400 383835400 410299200 566978000 417833900 764972500 187984900 759596800 752894500 462701900 479537700 672028100 505485700 609300000 449087600 379409000 705074900 660582900 390196600 322645300 273529000 329665400 521412600 431065000 453567900 313667300 332310600 L-cystine 587662.8 68640.9 2071430 292507 1593139 247665 209953.9 1416346 325259.7 645020.2 398909.4 702495.8 229948.1 52836.19 489120.8 758191.2 113973.9 98111.21 545086.4 191690.6 272395.1 84102.12 156833.2 658902.7 375924 148638.8 126465.9 196487.4 374809.7 865235.5 626907.4 86344.66 225046.1 247547.6 2364373 71537.73 746055.3 81571 1121226 1254626 590954.9 76358.52 1267268 506065.3 1076202 609997.5 442154.8 678075.5 499446.8 306653.3 161434.7 195431.5 199593.3 186972.8 408025.2 771893 584227.4 481235.5 Adenosine 23741830 26855120 5385796 9308692 2561725 35924490 28452250 1577917 16333840 13008100 3078591 5271202 20648860 29175820 7727146 23866430 36110500 64597100 15141780 24577770 27649130 12175880 13587280 1688970 31100760 46737620 27436660 37098430 42831690 14161990 24429830 40029740 33125020 16613190 6183014 57396740 7619306 64633790 9077081 7749658 10440140 21777190 10996390 11567280 16865320 9005566 12511270 12004240 11946320 34753980 47407480 58709820 43041600 44035900 41115120 14207550 29555780 15744490 Adenine 3514700 3495317 1474334 2356059 1492341 5282466 3522162 650604.3 3220225 2257854 1043744 1135859 3437336 4761943 2146799 3578951 4666804 6511992 2810313 4482608 4694384 3355047 3315016 1035349 2642736 5670588 3869560 4079614 4442974 2260497 2908301 4993126 4852914 2814742 1529885 5423187 1532041 5260766 2590329 1652228 1889330 4429125 1765858 1635694 2416868 3201227 2376198 1519469 2816203 3151159 5393276 5483786 6660314 4169819 4441486 2685250 2837700 3778060 Guanine 5609488 2544355 5356376 6298706 7327870 1152274 2571208 7776184 3010175 3011163 5255414 2237659 4986827 2337698 4471512 2695377 2432294 2161819 5721994 3365346 2899170 1426389 2708092 6418526 2946841 2585584 2332113 5020997 4811280 7448014 5341052 1681310 2757773 3580777 6958406 2705659 7228548 2299355 8557943 8204116 3700864 2633147 7052606 5037952 7138794 1637985 2575409 7910730 7191028 3624732 1700456 2760209 1803641 5350532 3501489 6152926 2224385 2321924 dCMP 49528.22 8786.946 34269.48 25333.05 79042.77 26906.03 0 57446.33 39453.97 125166.9 44123.3 89091.09 31715.69 13172.27 51231.07 41085.84 27807.98 6679.395 175124.8 42760.96 20585.01 6158.018 89286.34 132770.9 67733.63 28182.67 20795.71 11029.04 0 57007.67 85881.31 13507.14 2765.153 16311.7 50189.67 3526.108 13817.37 7636.541 46161.68 85119.54 153972.6 3045.109 65464.67 15895.73 82320.54 17639.78 22656.55 7266.217 124031.2 62200 14253.9 26995.91 11513.33 11209.53 27824.28 9731.677 26981.7 2855.223 Cytidine 1125444 1078375 116760.9 1023521 502250.4 266921 1075654 7824616 432574.4 510650.7 1643875 1672940 2040765 461602.7 1918501 711265.9 1832073 924233.5 702233.8 860983.4 773693.5 576520 418222.5 1152248 632731.4 1374606 1262604 2105763 1090520 1151382 631569.7 419562.2 1310564 937907.2 1095343 620095.2 2896429 441401.3 912504.1 423240.4 1264482 1758081 844718 1115274 940782.7 2588264 918077.2 721840.8 1200503 839979.5 287639.7 876430.2 766777.3 1375762 698664.8 829598.2 1589064 785460 Cytosine 978653.2 839843.8 251626.4 956573.8 722174.5 201087.8 670545.4 4368964 312435 401233.3 1134573 836535.1 1165977 525717.2 1200720 689047.6 1071308 674353.8 509310.8 777898.5 845092.7 535402.2 371017.9 785472.2 541445.4 966750.5 902497.8 1624248 802836 934075.5 655496.4 386804 939760.5 749873.3 1160353 475113.5 1922833 342293.7 913533.8 478965.1 1155191 1274350 871131.1 1017714 708348.8 2666790 1056323 843925.9 1144436 651180.7 292098.1 483902 573274.2 1329416 639801.8 948591 871015.9 902034.8 Hypoxanthine 61097480 35266440 10584960 35497120 18352260 24437630 53218370 29127170 50358030 67004350 52674180 186632100 51598860 34145720 66529010 65178560 64344980 47564880 56147800 41430760 52577440 58912370 37631470 83513930 64870970 70814360 59126480 49804680 62144700 36381300 59903400 40590900 55886000 67371580 27966190 72690940 47688510 53808660 25108900 65707900 97388020 46146490 42278170 64186360 51911910 116356200 79817100 52619330 47131930 54119020 47128660 152161500 46979140 76368990 87745880 74967870 115835900 67657020 Xanthine 17287970 11809160 13514740 12418280 17780410 7271188 20733610 6623724 14772330 31347270 13478720 28713500 18730590 9475169 17775990 12684960 13311430 6224838 17303210 12386100 12931020 5811952 16289840 18599860 17395020 11975600 12346370 10456490 20260470 17583630 20759710 15953380 12425360 13112870 15432090 10507830 13441940 10884180 20474910 40214430 20959770 12228920 17703940 19939260 24035820 15138360 15190640 11915830 22274920 7822144 8605484 16647670 8089106 12067500 14849180 24229630 13841130 11709880 Allantoate 647141.9 469036.1 932241.9 541628.3 675921.9 249802.8 521125.2 276327.1 483765.2 905123.3 454552 368685 425611.6 548924.1 472836.5 422037.8 268945.7 148659.4 469131.4 437674.2 270738.8 126405.6 398916 570634.1 471320.9 254046.7 274802.7 329007 752859.1 833044 571507.3 420132.2 300716.3 392820.2 952309.8 468691.6 315583.2 271303.5 870314.2 1053546 562225.9 312541.2 875879.9 784808.2 563405.4 161083.6 458141.4 882810.7 456755.8 390136.6 191185.7 193904.5 259866.8 377977 267228.9 679846.4 311824.9 579219.8 5-Hydroxyisourate 5403350 3197239 3133712 5531624 6726980 1956195 4065715 8491687 2464905 2648650 4922853 2059551 4208826 3239960 6644148 2930652 3275762 2814292 5010162 3722721 3507900 5574664 2711727 4871168 2457641 2538299 3451485 6257576 5328384 4729946 2975912 1135013 2816405 5372584 6241852 2951554 7744548 853854.3 7868916 7172574 4048717 4220980 7386286 4765792 5519250 5671410 4158461 7433562 5200132 3392345 898114.5 1091796 2413696 4958522 4315876 5492026 3842605 5627998 5-6-Dihydrothymine 1554979 1695130 2302365 1683693 2181219 1563472 2283388 854956.2 918327.8 2313918 1513902 2618492 2389326 1740675 2104710 2453716 1808230 2628756 1216719 1541647 2126296 419718.2 1104577 1077735 1061656 1086508 816157.3 914356.2 5144382 3627434 3699856 3291290 1912515 1191094 243507.5 1308496 868746.8 3247381 3280371 2589013 2141572 3158434 6045776 1811076 1850630 645473.2 2033453 1662032 3552385 1762533 1401662 2648468 2521440 1648743 1342149 641822.4 1125055 169868.4 Nicotinamide 93035850 79367380 77873160 55823780 64985860 112865900 87514040 26681380 93412320 99792540 50008800 150187900 77542420 74266230 57332240 108821300 85530500 83409400 76568470 76961280 80920570 71348090 72308220 59267080 94915900 114008700 81223320 67622200 92018370 86645100 103668700 105242500 88100280 68732040 61931760 111363500 49468990 108692300 70173430 78303810 95050310 59182480 72635020 99664580 86633080 61229650 83987610 91121310 80407740 99345850 128433800 137072700 75774150 95809270 93101060 78773310 104465800 93837250 NAD+ 339608.2 250599.4 381168 496600 259128.2 571167.3 358719.5 339310.1 397036.8 29856.78 870662 4803.062 1131510 1011634 511461.8 41262.22 551283 859719.8 546323.8 915664.5 575761.4 601489.6 781889.2 294161 223639.1 333992.6 320038.4 594991.1 196282.2 49105.22 137298.5 326525.8 496337 1078206 43298.86 302073.6 422252.5 343162.5 69380.04 96285.16 70704.07 703613.1 91777.56 173509.3 191705.3 344025.9 151202.4 26457.15 124516.7 452817 308831.2 150065.6 523532.9 188610 238156.1 40259.79 46632.55 368142.1 6-Phospho-D-gluconate 1335521 1577590 1214435 731739.8 1222067 2565384 1265892 53397.68 1940617 1349188 508573.1 2576659 901879.8 973915.3 617219.2 2280123 1080945 1277485 991259.8 1344290 1190512 1241481 1491585 583320.6 1250726 1648290 1242695 689275.5 1770397 775587.9 1579520 1279101 1462091 881038 777916.8 965311.3 353387 1356882 570638.1 752312.7 880109.9 936403 1167762 1031039 813286.5 656451.7 1380793 436423.9 802696.7 1691104 2191778 1459672 1439072 760084 1065817 847541.9 1353148 1140295 Cys-Gly 984060.2 1020308 427287.2 1130884 179429 898658.6 793497.5 2058566 657513.8 490989 1333027 980925.8 1141084 763200.8 1222352 713881.5 1050713 1272014 751046.4 999958.9 1089586 759077.5 694234.8 653165.2 825110.2 1511260 1057585 1067230 656108.9 620822.6 695810.5 810291.2 943668.8 1215961 289423.5 1282390 1053207 815464.1 396824.7 496160.8 1416728 1282252 418840.7 571598.4 588595.8 927420.5 965889 559754.8 1285364 760136.5 1072825 871105.9 1256993 939676.4 1074367 805850 872163.6 782647.1 gamma-Glutamyl-Se-methylselenocysteine 81584.09 45580.14 142240.3 61022.3 96632.05 46292.36 58579.3 12116.58 99030.22 191394.7 63467.91 57988.64 43753.17 99595.29 53079.67 30364.17 45000.59 32778.21 94572.29 68524.24 39118.53 13797.2 62333.09 77886.48 78135.84 46318.64 28086.52 37553.11 118420.6 113576.1 73009.52 79928.91 49152.64 47839.05 148674.7 63674.94 17859.99 34071.86 91483.87 132331.3 86259.88 45451 87793.8 115576.8 74971.84 12394.03 64103.51 97215.75 53863.88 59723.42 26530.32 30233.97 36480.78 42350.41 30774.61 93821.23 55909.11 75609.19 gamma-L-Glutamyl-D-alanine 2069933 1237099 1827998 2494429 2656905 1116274 1835058 8814097 1750940 2729371 2744276 2813744 2141173 1550140 2705203 2738432 1628500 1127873 2915273 1782070 1848764 1027819 2063921 2138656 1683856 1739547 1467764 2200707 2319334 2222837 1634637 863376.5 1775931 1888690 2485282 1764289 3984815 881727.1 1690341 2250839 2426396 1565659 2770108 2435136 2834471 3161151 2600714 1940842 2628499 1886140 863368.4 2293884 2200358 2548157 2896621 3057464 2303952 2170112 gamma-Glutamyl-gamma-aminobutyrate 250738.2 443691.9 423276.5 1573961 683867.6 145423.9 305132.7 1676053 335748.8 322109.7 1095266 530495.5 977687.9 129681.7 677015 222091.4 408601 189501.3 276670.6 212577.9 384945.1 274265.2 217281.5 573400.2 258240.1 200394 306492.7 540586.6 366748.2 683570.8 518757.5 148850.8 449518.8 243511 483575 335656.3 1208640 147723.9 382689.7 554277.6 813559.2 372928.6 581742 610763.5 903354.3 304518.5 488937.2 345475.1 643880.3 258579.1 190802.1 129246.1 303822.3 603189.5 298592.1 500550.9 204278.5 280978 gamma-L-Glutamylputrescine 420835.1 648192 607359.8 2735725 2550645 12942.94 720538.2 12967720 683082.1 72654.2 3801283 303592 1448376 159619.8 2702183 95622.94 934908.1 105283.9 1608155 584075.6 608817.6 191300.1 308279.2 3502803 850879.5 230057.3 1023418 2650243 628924.7 3489079 1266954 36501.65 615569.2 355408.3 1788856 405498 7605656 16204.29 1534539 1567164 2058394 519967.1 2277371 952750.2 4119565 286931.3 769759.8 2673098 2683059 314521.8 54310.86 27445.46 188413.8 1216276 488221.7 944022.3 155682.7 197187.4 (5-L-Glutamyl)-L-glutamine 1442497 584443.4 948656.2 1589081 2074162 344248.7 888441.4 4056124 671659.6 852028.2 1451592 1106280 1349429 861122.2 2348393 1223627 1005335 394353.5 2491042 935806.5 788621 462677.2 914016.2 2311192 1071309 845706.8 865346 1997570 1474939 1695046 1027860 296136.2 737025.7 993236 2017545 634244.9 3288534 216302.9 1881858 2104903 1927334 766707.4 2120187 1339105 2266713 2146613 1631297 2141872 2713163 680021.1 229474.3 436184.9 833678.7 1832145 2654122 2590058 1901718 3207430 L-Homocysteine 203964.8 69099.35 55219.72 126466.8 74498.1 213080.8 21049.82 135991.1 272596.3 276636.5 194877.4 228925.9 331983.4 89836.06 111669.2 285764.8 382653 85270.59 389524.7 268580 36954.07 60232.41 386621.2 379273.9 346223.9 320409.8 99639.74 196033.9 102497.1 226321.7 184875.7 263281.2 227365.6 191882.9 333814.2 97839.41 248485.8 74609.36 111756.5 143697.3 191730.6 189492.6 89252.57 200954 289770.8 235179.5 101584.4 22108.82 135624.2 234251.6 227976.8 202658.5 103684.3 209360.8 181090.4 413591.1 208955.2 268494.1 Dimethylglycine 5358132 7268958 5175206 4824611 20655600 7370574 7507588 3266585 9619131 10511560 4427266 15972140 7403092 10040490 5754884 16215990 7360738 10573550 13914960 12318160 13008500 2596858 8760748 4960860 6977972 8327490 4922950 18266130 13431510 13606710 11263260 11340230 8355570 8603763 14695530 7539376 5832534 11625340 11011110 8081116 12084670 10277250 9357241 14737000 9498877 3015075 11588500 12926180 9904518 15582840 7449124 12526860 7098244 24853650 11844040 6145196 9179482 4928838 Phosphoserine 1158996 916944 794463.5 941730.9 1013952 607948.4 781950.7 938850 1004672 1174154 881440.1 938553.2 848125.8 858809.4 1021240 1113982 773203.2 664485.1 952051.3 1102494 936397.6 658077.2 1054238 945684.7 1045993 679970.1 819666 988073.8 1236342 986226.5 1184980 792212 802294.2 1131538 947348.8 812390.7 967205.8 731815.7 863672.4 995915.3 1070785 1064724 1162880 1125221 1056048 943146.8 982219.7 814654.2 935607.9 830067.2 785231.2 722238.7 941442.3 870765.7 940468.8 1092267 1095457 861829.8 S-Adenosyl-L-homocysteine 336462.9 396422.8 248989.4 155363.6 106375.5 257407.4 309371 79332.23 271134.4 594438.5 332941.3 511811.7 263920.3 241440.5 182426.1 274618.1 216288.9 325329 345038 287551.6 377196.5 256513.9 300352.3 254603.5 252975.1 452744 96709.49 167696.3 350805.5 143914.5 77666.64 332207.2 291728.8 225009.3 201971.8 233324.4 51900.2 272620.7 42197.87 374089.2 349985.1 610232.7 220679.5 134911.4 194201.7 396883.6 352981.9 69128.46 310650.7 324606 364612.9 329011 299188.7 104515.9 327235.7 408926.3 622743.3 383439.1 S-Adenosyl-L-methionine 155815.5 256915.4 152698 298699.5 185540.6 81938.04 122337.7 202051.9 60972.89 112702.7 106495.1 115511.1 108644.3 153784.3 152747.5 121756.8 149728.5 168859.5 119170.2 102397 109283 104901.3 142587.2 155084.3 130947.6 139537.9 203731.9 193040.1 149281.3 158593.6 96710.29 144993.6 128602.2 76069.52 151210.5 87287.13 186836.2 79524.99 180145.2 92503.77 37955.69 185748.8 132130.2 104026.4 122342.2 73150.82 55428.34 135896.8 133490.8 101959.2 95962.5 78815.35 108940.6 162170.4 196615.5 106800.4 25408.8 125151.8 Ornithine 13712850 10031340 16934330 16821050 28192670 3937917 12662590 13280210 8742891 13027370 13180190 8423220 12180130 8665771 12460000 7000496 6777078 3107678 13237160 9103187 7504734 1739505 8786721 12001240 8138082 3945980 6646394 10011980 24831740 23441060 15693340 7275080 7761178 10011530 21314280 9267471 20479370 4438468 36705940 32113610 12503570 10749730 23174070 18197350 19192920 4397576 7863994 24278390 12964200 6548226 3135439 4346232 5520276 13925160 8891949 15977520 5361647 9917272 L-Citrulline 17133130 11744610 12464540 8236610 10480520 13779960 13830290 6980512 10049650 12745530 6276770 8360814 13795060 14427720 4555732 11267650 10807650 11812920 12951510 10075370 10444420 3199545 10031190 5141372 9866781 7132492 7732306 16744200 14528790 11344200 13066070 11052510 12802500 10870860 11359580 16920030 10715010 10797510 13892310 9443444 7613010 12610310 8207054 11173590 7979388 4875360 9669702 17251270 12532350 9650632 11246820 11497300 10614010 13271940 11485480 9074501 7093640 5411404 Argininosuccinate 502145 522589.7 416891.7 1004656 879027.9 52740.88 381933.5 1489998 241068.6 190012.3 725143.3 244060.8 667623.5 248640.5 854862.5 228352 402199.8 86043.33 543053.1 441928.7 450271.1 206216.4 244527.3 632178.7 276314.3 148718.9 298056.1 634670.8 533645.1 787958.7 618433.2 97386.35 471902.4 356659.3 666179.8 324384.2 1408815 13672.86 902280.9 499623.8 423610.2 637665.7 735748.7 493129.2 465654.3 486459.6 466956.6 610367.8 460894.5 506146.9 70677.62 79791.27 281877.1 524516.4 387298.3 452228.3 291054.8 222255.4 Putrescine 199884.8 268551.9 322859.9 196502.7 312532.6 179336.7 200204.2 85425.48 145240.2 320381.9 448629.7 231242.2 277975.3 174764.4 215929.5 176876.3 208932.7 172664.1 381042.6 259417.9 206076.2 136731.5 416690 415165.5 354983.2 254193.7 233694.1 319823.9 228982.1 384130.2 268758.5 249984.2 272954.9 103949.6 207360.5 188770.9 190537.7 249467.1 295896.5 366493.6 319106.5 179140.8 360150.6 222798.2 433622.8 96635.24 300480.8 338385.6 481345.1 261851.6 301766 334244 290592.9 351730.7 332516 341615.1 245309.6 194727.2 Spermidine 1833346 749584.5 1962236 2442290 2798854 573438.2 1172872 14578440 978323.4 1428518 3389743 1941722 2244477 875603.1 2190496 845101.2 1084709 1495123 2188663 992795.5 892599.2 771877.8 1526345 3147498 1155803 1191697 1098618 2105686 1224500 3566768 1688875 973720.9 846652.7 542777.9 2870637 820415.2 4233696 926307.2 2082181 3075650 1951557 1477655 2639519 1680936 3038406 962549.4 1122609 3202119 1508324 1211425 837538.4 1282005 1049097 1519581 1872508 2494745 1027957 1028895 Carnosine 230033.5 278479.5 247807.7 1141640 709012.9 59900.36 334588.6 3148799 272207.6 96486.91 833951.3 183673.9 573462.9 81375.09 683876.4 101610.6 331327.1 69084.54 478049.8 254218.6 252034 149433.1 193428.5 717316.9 279702.1 115924.5 315896.3 701625.9 285521.2 1064418 321639 43570.87 258632.2 173056.3 596779.1 172546 2280312 45468.48 381833.8 454419.6 633309.2 307051.4 589814.9 339207.9 1068260 186588.4 260040.9 617159 724970.8 153622.5 67182.36 44324.94 125438.1 403990.7 234136.1 306509.9 110292.7 166803.3 Creatine 1015290000 1004684000 871493700 971995700 1262699000 905989600 1014700000 980495600 771234600 872288100 793712700 1134371000 918663200 921662100 1063336000 1265984000 1032717000 1017300000 1078227000 1086624000 942885700 812075200 801735700 718754200 894422500 1033532000 845791800 1446339000 1176646000 1513230000 1035625000 924256400 1064929000 1015472000 997034000 965010400 1095998000 878235700 1330085000 1136154000 1195529000 1019861000 1372701000 1306054000 1327054000 946518100 1354891000 1194914000 1237775000 939067200 982850800 916563600 1244432000 1159589000 1392133000 1141210000 1278860000 931870000 Creatinine 3667790 4798134 3790869 4133513 4926662 3011759 3587569 3956305 3017236 3764687 4180780 4396830 3595756 3743693 3975103 3893507 3641902 3420090 4150694 3758457 4175266 3069741 3001960 3670052 3247180 3350488 3055454 4562790 4403508 4721724 4609602 3776788 4339418 4131961 3956514 3724262 3387855 3909863 4542436 4292680 4285294 4575412 4693984 4182926 4246884 4158936 4399466 4226816 5016536 4011124 3542525 3719386 5046582 4431800 4153659 4192291 3662968 3126573 4-Acetamidobutanoate 400247.8 270547.5 219587.8 328005.3 405640 119363.5 315322.8 498459 223399.6 219108.7 267585.8 316102.4 218244.3 313367.5 542969.1 195721.5 306523.9 322231.6 114733.8 207179.1 310877.6 194009.6 78575.71 250399.5 224590.8 262101.4 326580.3 382989.5 488275.6 340006.5 350813.1 240005 361412.8 390431.5 321593.4 118847 508516.2 257538.2 351823.8 317999.6 382666.2 147131.1 508184.3 243132.5 129995.2 424581.2 248347.2 233635 395035.6 279454.7 262241 283615.7 223754.6 158475.1 221397.1 376544.2 313679.6 289954.9 N-Acetylornithine 3149958 2946437 2997759 9143269 4092865 1335689 3247405 15773450 2650467 1213438 8452531 2382199 4537690 1197086 4758514 1366968 3083897 1503314 2362491 2226287 2227129 2197913 1683665 4600810 2155059 1932436 2561005 4446124 1954674 6241574 3266358 670910.2 2582860 3591439 2629863 2429185 10965390 1074092 2021836 2866560 4464958 3429822 3712099 3565632 7087468 4505866 3161602 3459799 3603414 2602156 782712.3 925119.1 1639858 2989583 2431710 2518132 1483630 2055117 Guanidinoacetate 12403920 18315760 1322595 45633430 4882878 833583.3 10667880 62271540 1692890 937875.5 24826810 5048382 13169910 980139.9 19795190 889797.2 12267890 4951026 4558780 11949500 11874910 4993128 2027076 5544370 2133003 5129240 8469225 10159960 7514810 11731480 6215374 1683986 24356040 14318210 6500938 1581577 39699610 1267509 5014133 8302666 16050410 44920980 11821860 12772260 5262048 23114340 8968661 5343048 16109080 18185310 3133410 2624909 12476800 7984836 5735574 27672870 10003380 26587100 Hypotaurine 2462399 1574394 1434089 3349335 1594513 1553014 1780875 2644486 1621262 1756326 6173564 2321264 2486401 1702020 3386656 1502272 2930594 3095107 1634180 2535739 2363416 2542009 1442556 3363794 2635846 2136610 1971298 4815663 2304556 2837412 2401612 2552398 3031846 6032506 1595029 5477708 4303888 2117338 2910070 1462926 3334044 4029609 1742655 5253436 2198957 8841499 2973784 2977548 2492546 3413026 2298090 3256629 3502118 2688991 3185059 4002172 3286224 4725644 L-Methionine S-oxide 360654.5 463605.6 489113.5 560321.5 638670.6 96879.04 351712 312406.8 118647.8 366730 225261.3 92382.6 374962.8 291434.8 288981.3 300352.2 152912.8 126757.5 410858.1 276543.1 224855.8 111312.6 275510.7 233172.2 104386.2 54250.76 99331.77 172898.9 433552.6 536131.8 365666.1 184396 131742.7 128937.6 349782.8 338023.2 358607.6 101406.5 609910.9 282014.6 272768.8 575762.8 792123.1 462930.3 243169.3 62892.72 115628.6 332914.5 426343.4 198870.3 47836.39 168446 194251 328980.9 300093.3 241449.1 46240.41 44589.14 5-Hydroxyindoleacetate 225385.7 492015.2 268674.4 808623.7 1367839 137948.2 488818.8 1112372 289333.1 262121.3 591008 484076.2 829546.2 219043.8 470319.8 397109 510869.2 138698.3 366699.1 380291 476034 150937.9 295970.3 278176.5 255526.5 200899.3 332919 559532.9 471003.7 679781.1 315686.5 216382 393741.9 288432.6 355699.7 290965.7 922912.9 152801 295193.9 250067.8 328574.2 719802.1 425832.5 450614.3 390915.7 192362.5 209053.7 310031.3 330276 204840.3 216122.8 464953.5 385194.9 714735.5 308133.2 252402.5 201333.4 181083.4 Indole 723485.8 625947.1 686732.3 1613678 1897269 243491.2 772845.5 3459229 499518.2 601424.2 996512.3 370307.3 1043039 525101.2 1189678 397496.3 625554.2 265160.7 1077455 732597.2 737991.4 217026.6 459918.2 1269687 558023.2 308395.5 517279.8 949962.2 1633546 2019458 814448.9 354113.8 578415 755839.3 1542810 618112.3 2347971 214760 1718733 1639058 934507.6 1009926 979107.3 983832.8 1292159 439742.8 524927.4 1277584 1425662 448270.7 237431.9 267718.6 476902 1083200 639168.9 1058263 367942.1 637779.3 Indole-3-acetaldehyde 1468074 923282.3 1407940 645812.7 844110.2 1832306 959667.5 16047.34 1095514 1056986 1457570 123009.3 1813603 2110021 1103803 941877.2 1520980 1028495 2023901 1455939 1811368 1451703 2220730 1403506 1680873 1077307 1512283 1668603 1669054 1478072 1611818 2198414 1561698 1380226 1546908 1914826 498875.8 2160600 1996315 1550370 536621.1 1292205 1775183 985956.2 1683358 309613.8 1219690 1008459 1606018 1202915 2836447 1544823 1602141 1945794 1201878 1478184 1567947 1452931 Indole-3-acetate 1491940 1370167 1037923 1756502 1523374 1559504 1694790 1366579 1413941 2044968 944660.3 1689472 1812996 1754293 1290735 1545898 1617838 1508764 776278.3 1955809 1788572 1081045 1104265 1242687 1600706 1662513 1566146 1448505 1993480 1468370 1608920 1951728 1676173 1782226 1384087 1531028 1397182 1799417 1284576 1416991 1060015 1836798 1398352 1370449 1185921 2007604 1497243 1356752 1773879 1730012 1844970 1945392 1872224 2015019 1652134 1788794 1803262 1915989 Indoxyl 51962.99 147909.7 65113.08 101989.9 76202.48 109521.9 177515.1 230995.5 237054.6 89123.09 65405.62 283596 143316.1 64386.94 60888.58 80846.85 180664.2 189131.8 32067.08 163728.9 173759.2 114077.7 172715.8 26556.34 103837.2 101039 103921.3 213444.9 34346.48 263313.2 295292.4 234955.7 207898.8 93139.6 107889.6 293394.8 128129.1 245441 198155.6 237410.5 308266.9 220511.6 220141.3 174932.9 103014.6 202121.1 128718.6 204369.1 115409.4 125330.2 167308.2 258097 178034.7 100423.2 100604.6 83893.98 96409.53 115356.5 6-Hydroxykynurenic acid 1131021 1065530 1823814 1290883 4353524 2216367 860347.7 933108.8 3332327 6788700 1791989 4603254 911004.9 801607 1542620 2274076 1048381 389793.8 978671.8 898858.8 867097.1 343394.2 1875931 1449610 984410.7 715179.1 918622.2 459830.9 3518390 3377736 3159498 1501293 941938.8 1069438 6051962 1092767 1890914 1773655 4207104 2074402 1893595 728721.5 4486042 4215220 2806105 1050172 875668.7 2266936 936541.1 1435854 1319395 2081350 586389.8 853828.2 1162826 1547144 1223710 735761.7 N-formyl kynurenine 71332.2 96681.05 76813.48 65354.01 50551.23 31676.59 63087.14 18515.53 48786.34 21726.83 12977.3 23272.67 47534.5 46335.86 31541.76 44569.18 41502.74 40265.79 33331.35 66403.28 29564.15 7718.257 25047.46 11014.5 20697.67 41249.29 32146.23 59493.91 24226.73 47522.75 47604.28 31554.4 23916.01 8688.733 9828.999 20179.81 16075 13272.87 15601.12 12436.79 26632.73 45523.37 18313.18 20463.87 21256.06 1849.867 24184.72 10310.07 16193.18 8407.463 11518.14 19923.26 16698.69 17096.72 5895.34 4331.688 3494.287 8658.931 Picolinic acid 1435917 1645725 1757929 1762397 1036585 1638028 1554808 1377629 1622189 902862.5 2153077 1456653 1895905 2587238 1224714 997782.1 2453708 3998457 1428497 2590630 2158992 1829536 2806356 1217307 1676354 1983492 2495166 1546459 1226992 947350.8 970678.5 2027891 1854540 1718799 911134.3 2036226 1649526 3234342 1125028 1231713 935184.1 2885756 744239.6 879168.5 888292.2 1643534 817541.9 1015034 1266665 1811706 3220712 2135392 2800300 1731345 1936786 746329.9 746336.7 1513414 g-Oxalo-crotonate 698536.9 243897.4 98929.68 295520.1 342246.1 180255.5 365799.7 568633.2 353816.6 658640 767346.8 1300014 329522.8 240450.8 753314 524287.5 386803.1 238466.9 535151.3 237944.2 282602.6 481645.6 315229.3 1397642 583229.7 423244.2 398666.3 403370 463201 431148.5 580146.2 180101 332044.8 578733 483321.8 408751.8 567198.4 262820.7 388990 809778.3 1028400 339559.2 575091.7 592774.8 608303.4 797094.7 775186.7 604805.7 651002.4 446506 226742.3 630986.7 328948.2 683404.7 574226.7 639324.9 1246751 662641.2 Dopamine 168634.1 135413.9 243244.4 265975 374979 33205.12 156786.9 444873.2 131071.1 138050.6 209203.5 70807.92 182655.5 127066.1 205077.2 49519.68 134581.4 20175.83 236796.7 171859.9 134847.9 40138.03 101136.9 263204.9 125330 77555.18 109907 174376.3 293665.7 427572.3 204756 64866.23 106171.8 149637.5 350571.9 142986.5 372325 36629.9 452478.6 388739.9 196721.6 178940.2 255046.9 207626.9 323692.8 50709.09 117514.2 317885.5 302171.1 86171.96 35857 40236.71 102475.9 239743.7 164072.4 264693.8 72564.76 97235.99 Serotonin 2244995 1509517 1646806 892164.4 883155.7 2862357 1470679 146051.3 1532312 1472512 1836242 227228 3041969 3131366 991235 1392637 2469458 1809037 2267468 2520627 2288825 2379997 2924001 1729485 2570903 1689784 2060821 2185873 2087380 1695917 2723434 3444102 2207634 2118625 1465854 3144373 676788.2 3665092 1978422 2179157 913618 1810694 1759379 1388346 2121828 347558 2193086 1296499 1596162 2425610 5249418 2488218 2047374 2707714 1962022 1557285 2044256 2055825 Ectoine 1006712 1731840 1838508 1343483 976520.2 847038 2091341 517268 461160.8 1743597 1245001 1105490 1952617 1590114 1430559 2028896 935882.3 2345830 732061.5 2177756 2046294 347843.4 881720.8 404361.1 278119.3 442646.6 459862.1 204355.2 4275540 2697986 2200127 3268334 1580674 677251.9 204820.8 1136268 480199.2 2184756 2126313 2233027 1232067 3929349 7344592 1411208 861147.7 521427.3 869885.7 1456103 2943822 1184417 1588931 1991550 2346591 1606892 406156.5 403283.4 510136.9 60247.52 Inositol 1-2-3-5-6-pentakisphosphate 68385.44 57851.94 47825.84 50063.86 61687.39 31687.35 46326.83 0 45975.58 46790.13 21287.29 39874.14 34200.95 76885.71 40143.47 46985.33 23213.17 31976.84 36683.96 44129.91 28128.66 17433.59 29015.44 37928.04 32360.96 29018.53 35877.57 60933.38 59396 67938.46 52942.97 37558.54 32154.65 72511.03 52797.33 52725.58 36730.62 21895.18 88566.12 45702.05 51143.51 37558.27 42024.15 71965.6 44682.28 27756.92 52853.88 69179.26 31184.63 47777.52 19796.69 24043.35 39600.76 75829.91 48160.61 51443.58 49703.27 44020.06 Sphingosine 1483238 936804.2 2220661 2667486 9187841 1263086 2509849 2812210 2302182 5112524 2880273 7166114 1719367 1377968 3449370 5901538 1766838 588266.3 2828707 1931791 1578085 415998.4 2980924 2894306 3538567 2021055 1397142 2897599 2078812 6360086 4516124 1945570 1120006 1578006 7923244 1447352 2221495 1740769 9745984 4986466 2621932 1271905 9728411 5692016 7032242 729860.4 2262370 2182077 1919785 2274709 1560718 1830725 1454717 2617375 3692016 3593076 3080981 2494446 Acetylcholine 7523188 8078906 7269974 5942656 3917877 3511053 3732206 4320633 2293785 4324138 5905128 6015598 7136366 3144717 4600924 6002736 3276538 4942443 6121128 5945046 5499296 4764560 4094065 4590034 2130462 3252961 2813622 4972480 6288688 8260520 6904972 7918958 5980134 3638679 1246566 4742390 3751583 3341765 7057812 7066898 5704962 6862884 9578235 5511940 3265008 5524185 4595398 3465827 4793182 3516772 5066906 5216430 6442820 4307398 2784387 3120556 3214060 2747690 Choline 828205100 614421800 701086700 539269100 610567100 630671000 626257000 354548300 571130600 747734600 487251100 602256100 550853900 658855900 713925700 670085900 626845200 645084900 678889000 599938500 649918400 289750700 594224000 601570100 588421600 605729000 683626600 534653900 697981800 786091800 651302800 635868200 711663400 637169200 777797400 725688400 572969900 688683700 918236900 804579100 637041500 510915800 719957700 639320600 761309400 390528300 610297300 582152500 669973200 565194300 881677600 789178700 686825700 743276100 670739900 786408100 834634600 690127000 L-Carnitine 154135300 152715000 160269300 125778600 130272000 122836600 150604400 49298850 116305900 142431800 122994800 175405700 143045300 144244200 122746600 154768100 117385200 142491900 141997100 145700900 174576500 191049000 144168600 169794600 136514900 126423200 131339600 145501800 147476900 186093300 185987100 165699500 163274000 115731900 108237300 160311400 74706510 129650600 182158900 145595900 166545200 148023500 190812400 136508800 136997100 183755300 141870400 158290900 153423900 135260500 177472600 174354300 140677500 134584000 129965400 138734500 137751200 104054600 acetyl-carnitine (acyl-C2) 70658820 66803140 84969680 53404960 37061360 105697900 54142280 16285400 98288640 63731730 55655860 82318500 77990420 83546550 39000600 74700300 68426060 129238800 95768350 107857200 103937900 129033000 88093340 95301590 93510700 109689000 87940440 85467050 65100790 52832840 68018870 79553490 77603490 49003680 49369830 116356500 30303480 104461600 60932050 61740290 44974050 55478310 65459510 50750060 54760080 119551400 54048960 61807710 76754940 89309220 208416100 94377280 113583900 100845100 90266270 56935030 81094240 92840920 propionyl-carnitine (acyl-C3) 2268598 3181783 3743808 3335111 1610596 2650752 2632201 2111352 3483378 1569546 3560067 3334804 2102117 1547156 2115086 2605234 2210705 1766759 1776868 2132893 3818811 4641676 2066487 7043114 2331318 1604402 1576253 3225389 4198847 2546487 2935654 2480162 2405628 3536026 3283054 3219898 2909321 1827705 3330964 2122727 1746248 2270113 2887905 2308601 2225675 8196654 1796402 1890041 2586622 4399602 4374634 2209136 3245425 3354139 2057826 1401392 2284400 3250554 butanoyl-l-carnitine (acyl-C4) 1265722 2570151 1601872 2074566 1075951 1615677 1421046 1273202 1362134 1346286 3017557 1688082 1895700 1524106 1265326 1365365 1542952 2355865 1354020 1829044 2370157 3156906 1924551 2091687 1685682 2314692 2027458 2384140 1190772 1318912 1119788 1823943 1155862 1892892 1398278 1392780 1220348 1609624 1382534 1139335 1166134 2406704 1428052 1078864 1295116 2670108 1670927 844225 1217658 1892820 2735948 1451944 2152647 1669943 1326802 1144882 1485723 2123511 acyl-C4-OH 2770083 3320460 5465018 2996091 2040409 3840492 2867248 526205.7 3044718 3356044 3156632 4225848 3878441 1726241 1578160 2453759 2190946 2707702 2702254 2873259 2145632 2906860 3300752 2005542 2548039 2650908 2248871 3006591 1667156 2966586 2986713 1703022 2438501 1387381 2264527 2617225 864728.3 1918026 2884356 2188426 1669496 1339772 2658409 2185728 2116927 1982660 1556004 1659502 1959603 2627907 3492313 2500020 2046762 2174815 2042640 1320712 2294194 3750260 acyl-C4-DC 127577.4 207571.6 197024 145321.8 159213.5 239337.3 166747.5 27038.72 140903.3 179327.6 111836.5 153452.2 172702.4 154563.9 149690.8 181819.4 153675.4 140017.5 172232.1 144650.8 131551.9 133681.3 225082.5 76601.53 129701.7 132093.6 124266.9 90179.54 259009 206469.8 167065.2 344947.9 276127.3 92876.69 34910.04 282125.3 70248.07 187049 204164.2 112335 120564.9 146026.4 158948.9 155044.3 113067.1 101907.1 118064.3 154575.2 202040.1 125102.9 207469.8 188812.4 166362.2 133058.8 127329.1 144332.9 122741.8 60265.96 acyl-C5-OH 709794.2 710834.6 869116.4 597254.8 539048.2 767882.4 674186.9 358224.1 758404.4 903004.2 651542.5 1142853 852518.1 545609.2 590993.8 858113.5 666123.8 766484.7 623600 758054.5 760265.8 830528.3 664421.6 759056.4 624098.6 719492.4 580036.8 583812.4 735502.6 796478.8 810729.5 946152.2 847137.2 514508.3 260843.8 1069276 332606.3 914166.2 632726.1 574071.2 672041.6 614436.2 807339.5 679677.6 616088.4 637774.8 459199.8 692341.7 399739.4 827934.2 757458.7 1042902 854589.2 616763.8 411992.9 415999.6 510193.5 380750.2 hexanoyl-L-carnitine (acyl-C6) 519064 889818 927967.9 634152.8 680991.4 643804 739717.2 256138.5 706499.9 581063.4 1437561 510160.6 666352.2 703915.5 437061.3 1155083 654936.7 1054892 702132.7 1543141 1294242 1367025 924214 891882.9 788952 957621.7 887649.2 770531.2 1254823 480785.4 495848.6 807309.1 861213.8 552234.3 659397.1 645235.8 290312 1090622 1138615 606075.8 365392.7 714431.6 624497.2 520294.7 516928.8 742249.6 528476 505045.6 781110.7 1094574 1964723 1045218 1557399 1008182 658477.7 423553.5 987728.9 580063.8 acyl-C6-DC 320338.2 258747.7 344812.8 377753.8 533974.9 508378.5 398083.5 55573.41 294387.6 193218 52327.41 731024 442819.6 334830.5 206229 979548.3 228125.3 371880.9 228801.5 381108.7 523179.7 68592.64 225422.9 66882.6 227142.5 360992.4 226756.7 220830.8 524871.3 348944.5 270631 330908.9 249071.9 224381.2 275974.2 66171.71 56836.88 290303.7 212200.3 197938.2 207442 386206.7 465872.4 532163.4 188098.3 24394.82 437886.8 284230.3 238093.3 298744.3 325036.4 661874.1 496572 434411.3 295015.2 248174.6 673944 384080.1 L-octanoylcarnitine (acyl-C8) 227675.4 190147.6 259099.1 170459.2 170883.8 152631.9 154174.3 100828.8 205856.9 155834.5 421305.9 95255.54 174767.8 176627 104375.8 166037.3 201778.3 234234.1 235653.6 410359.7 263935.3 294693.4 270438.3 458497.5 223653.6 210338.4 224501.4 281392.8 210247.4 107153.9 109378 143807.4 256739.4 120757.7 178726.7 219620.6 86535.72 251235.1 290968.8 124057.1 97779.73 184772.8 152286.1 131748 166910 146193.5 91671.75 104461.6 216896.8 275263.2 477603.2 159725 331400.9 294978.1 126360.2 128936.9 140709 115631.2 octenoyl-l-carnitine (acyl-C8:1) 70506.67 50222.08 99747.7 59672.78 52421.02 33597.41 47966.49 17419.62 61057.77 67983.42 43809.46 36307.42 57239.96 69265.62 40889.07 83589.47 47273.94 65857.96 66046.37 109399.4 79109.68 46881.04 64297.61 73817.76 44342.7 43252.09 33535.86 53190.74 121626.4 45900 38214.94 64627.33 62452.44 23256.48 35633.32 37929.41 11147.81 78427.41 132801.2 79868.54 23227.28 59022.22 63478.79 65409.71 40771.05 43085.15 27310.03 50479.25 112272.4 89956.45 136791.5 77169.26 109966 103406.3 32511.16 33579.69 50961.8 32257.42 O-Decenoyl-L-carnitine (acyl-C10:1) 136004.7 190054.2 412301.2 107977.3 101169 328116 119962.1 61085.7 188017.5 129759.8 110253 48377.17 106719.1 137403.5 100900 153562.8 102441.7 114352.4 150330.1 334372.5 146764.7 123072.2 220448.5 196780.2 196926.1 86729.16 71520.88 134202.8 171876.9 74030.78 83237.26 107255.6 104495.9 70226.09 108224.4 125496.4 70140.94 166098.5 167089 113624.5 32935.6 101636.9 124815.6 103029.9 63505.56 56039.39 39394.38 96934.81 155266.4 163788.3 282407.4 77061.7 137026.8 205437 92573.09 66046.59 100131.7 97689.18 O-dodecanoyl-carnitine (acyl-C12) 361849.6 233025.6 316096.4 226203.5 303642.5 234924.4 211706 205348.4 338602.2 365194.3 221192.7 182785 169028.2 249644.6 218991.2 258621.7 189843.4 266856.8 283293.6 392155.3 330270.4 239815.4 320148.2 480227 328832.8 224816.3 235538.9 284251.8 302286.9 239713.6 280415 280878.2 263967.5 215853.3 511578.6 201089 156895.3 273725.1 782987.5 207034 120781.1 246472.5 204589.5 232621.8 213780.7 205451.1 104530 176323.3 296511.8 303772.8 633379 239789.6 390777.7 316003.9 178533.2 173898.1 185342.6 181067.6 O-dodecenoyl-carnitine (acyl-C12:1) 83868.16 35934.86 121383.3 54570.57 94986.98 86492.66 59261.93 113718.7 109836.5 118372.4 48510.2 42559.79 65105.45 61964.4 73682.37 77308.02 54738.24 34786.02 192858.9 98117.6 69676.2 56174.91 132185 196695.8 129532 41900.97 50544.33 101449.8 54403.17 86679.76 82475.85 45773.42 52852.32 49962.11 195246.2 27139.65 43058.82 55963.04 141717.9 66345.76 46300.77 7143.049 62812.58 143495.5 109715.2 57995.74 48571.75 60972.86 75377.07 67699.41 95155 40377.98 60086.97 40324.51 35485.29 74047.12 32503.77 53834.39 O-tetradecanoyl-L-carnitine (acyl-C14) 679972.9 792471.5 653977.2 811734 560991.2 321575.4 605384.2 354134 798353.6 851300.7 468487.9 680243.5 530404.2 574398.2 519891.7 811151.8 498504.3 453637.5 649333.3 1112935 940819.2 746488.2 737903.8 1171351 767286 476897.7 642602.2 661847.1 972782.5 1028706 611662.7 691591.2 744464 426418.8 945749.9 949396.1 292433.9 563072.4 2731390 564978.2 380502.5 667948.5 498544.7 515980.5 411946.3 600327.2 237763.3 287818.9 660503.9 988147 1366694 789404.9 902507.6 852316.7 608524.9 506564.9 357359.5 491696.8 Tetradecenoyl Carnitine (acyl-C14:1) 470936.2 351920.9 822440.8 298342.3 553634 269192.1 284475.4 328964.8 440744 440543.7 294525 244122.1 276948.8 271176.1 316998.2 521700.6 365420.2 252851.9 449854.5 775105.6 667770.2 204953.6 612295.5 989489.8 453668.7 252504.1 274911.4 560700.3 648308.5 392581.5 226938.8 271512.2 304962.4 191543.2 975239.9 243949.3 194732 462250.3 1227408 356271.7 152728.5 307380.5 297027.2 311666.4 507451.3 208753.3 131347.2 251213.5 454154.4 372930.9 595636.2 205981.1 288583.4 406459 301055.5 440178.1 195460.7 429154.6 L-Palmitoylcarnitine (acyl-C16) 851652.8 712347.8 869005.5 1195725 1067494 738766.2 890760.6 625815.8 1076939 1561091 711675.7 1142596 641255.7 802853 817320.8 835296.7 810329.5 833728 909381.2 1188636 1157779 784464 1434762 1618729 1084090 1010822 1385596 982043.9 1314727 1263035 975117.8 1129852 977444.3 992602.8 1554090 730083.2 1380423 860211.9 2073941 891566.1 793775.3 1081872 1073339 1666346 834952.3 1935823 453703.7 858489.8 816037.2 1424276 1179950 1190528 1195227 1285804 1077694 912057.9 693351.9 1277444 Hexadecenoyl-carnitine (acyl-C16:1) 300430.9 339304.9 443127.4 299309.6 443600.6 224039.5 367606.6 452974.7 590720.9 548338.6 321842.7 415338.1 278022 310746.8 392748.7 382923.2 487751.4 280350.1 275160.4 591579.4 674298.4 220334.1 514331.2 1112971 548058.1 247502.7 257917.7 359056.4 358594.3 336972.5 240052.6 364365 325825.3 240053.9 822966.7 476837 409543.8 197610 1153189 305435.8 167551.9 195709.7 232798.8 461738.4 520903 335191.6 134711.4 273703.2 341166.6 490123.7 370939.5 294843.5 304718.6 355876.5 329885.2 298720 210543.4 478656.6 O-octadecenoyl-L-carnitine (acyl-C18:1) 405155.8 415911.3 437521.9 466072.6 763148 313635.7 499683.4 433100.2 603348.7 635896 353860.8 519143.8 465822.6 502738.5 454861 706106.3 544676.1 346761 509882.9 422002.6 649109.8 242301.9 695241.5 1053877 523863.3 330799 465813.9 595829 683709.6 570760 498191.5 373087.4 403481.3 298204.4 726346.2 401000.1 563513.9 316463.5 875989.3 475627.3 247352 338007.1 461120.6 759278.1 406135.9 503276 210431 410282.7 494243.9 604269.1 375935.2 381795.2 460648 704969.2 547115.5 471388.6 255466.8 620608.3 acyl-C18:2 (Linoleoyl-CoA) 1060078 985479 1753705 1974666 2813162 1205504 1621212 948927.1 1664556 1409123 1214957 1267565 1526780 923196 1277309 1709079 1608884 880947.6 1620939 1990025 1878253 656349.4 2037904 2262090 1471658 1026091 1153428 1064169 2363823 1224600 1157362 1378331 1607682 592508.6 2564651 1162562 1889424 1341658 2729680 1615284 572110.4 1299822 1335838 1706271 1134154 1404307 591526.4 723215.2 1736536 1131000 1738092 1442294 1581553 2173783 1505874 1045578 931204.8 1160039 acyl-C18:2-OH 213691.1 226333.3 261043.8 164034.6 128434.4 148062.1 160632.8 30718.26 134286.5 278324.1 183539.5 99197.59 180040.2 95626.29 110252.6 164365.2 199301.3 134408.5 229057.1 263113.9 120646.3 106461.2 305292.2 129049.6 107350.1 150748.4 177705.4 131634 259995.8 193670.6 131739.9 128747.5 229414.4 61230.8 196612.7 138655.4 83163.32 93858.73 186068 200730.1 59639.26 108195.4 97751.41 127236.4 143986.8 77404.35 70232.59 86686.46 199201.6 116329.4 193459.8 150685 108811.5 120887.5 136697.1 107799.3 58417.07 95676.56 acyl-C20:4 198340 280305.8 406757.2 492556.5 517411.1 267414.6 321604.8 332354.9 688786 523934.5 457900.8 408034.2 352698.2 483949.1 264937.8 367838.3 372898.5 260082.8 580636.6 489000.1 693031.5 227139.4 915100.5 1151530 365209.5 363874.2 380555.7 737510 489186.2 205249.4 283517.1 328154.6 426108.6 304609.5 1055130 476950.8 479888.9 235927.8 655319.6 283186.5 240816.9 249863.5 340742.1 505272.2 605114.2 831030.2 267151.5 388155.3 503668.8 365691.2 435797.7 483333.5 471562.1 459093.7 659474.4 486136.1 292822.5 377143.8 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name CmpdID parent medRt L-alanine C00041 90.05473 0.6632803 L-arginine C00062 175.1186 0.6181042 L-asparagine C00152 133.0605 0.6507536 L-aspartate C00049 134.0445 0.6538548 L-cysteine C00097 122.0268 0.6688392 L-glutamate C00025 148.0602 0.653914 L-glutamine C00064 147.0762 0.6530083 glycine C00037 76.0392 0.6587987 L-histidine C00135 156.0765 0.6038226 L-leucine/isoleucine C00123 132.1015 0.6840184 L-lysine C00047 147.1126 0.6002294 L-methionine C00073 150.0582 0.6841169 L-phenylalanine C00079 166.0859 0.6889917 L-proline C00148 116.0703 0.675224 L-serine C00065 106.0498 0.6512381 L-threonine C00188 120.0654 0.6579816 L-tryptophan C00078 205.0969 1.724558 L-tyrosine C00082 182.0808 0.6835352 L-valine C00183 118.0859 0.676717 L-cystine C00491 241.0302 0.6592985 Adenosine C00212 268.1029 0.6845789 Adenine C00147 136.0615 0.6822324 Guanine C00242 152.0546 0.6824972 dCMP C00239 308.0694 1.741573 Cytidine C00475 244.092 0.6717378 Cytosine C00380 112.0503 0.680534 Hypoxanthine C00262 137.0456 0.6836663 Xanthine C00385 153.0404 0.8687572 Allantoate C00499 177.0608 0.6153059 5-Hydroxyisourate C11821 185.0318 0.6477045 5-6-Dihydrothymine C00906 129.0657 0.6638629 Nicotinamide C00153 123.0551 0.6783733 NAD+ C00003 664.1135 0.6709692 6-Phospho-D-gluconate C00345 277.0313 0.6802047 Cys-Gly C01419 179.048 0.6772439 gamma-Glutamyl-Se-methylselenocysteine C05695 313.0349 0.6185753 gamma-L-Glutamyl-D-alanine C03738 219.097 0.6848971 gamma-Glutamyl-gamma-aminobutyrate C15767 233.1125 0.6820104 gamma-L-Glutamylputrescine C15699 218.1495 0.5958045 (5-L-Glutamyl)-L-glutamine C05283 276.1182 0.6636364 L-Homocysteine C00155 136.0426 0.6872509 Dimethylglycine C01026 104.0704 0.6608872 Phosphoserine C02532 186.0158 0.65192 S-Adenosyl-L-homocysteine C00021 385.128 0.6806939 S-Adenosyl-L-methionine C00019 399.1431 0.6211262 Ornithine C01602 133.0969 0.6064394 L-Citrulline C00327 176.1026 0.6536856 Argininosuccinate C03406 291.1289 0.6530754 Putrescine C00134 89.10722 0.5960699 Spermidine C00315 146.165 0.5917112 Carnosine C00386 227.1134 0.6011431 Creatine C00300 132.0767 0.6621309 Creatinine C00791 114.066 0.6603127 4-Acetamidobutanoate C02946 146.081 0.6700578 N-Acetylornithine C00437 175.1075 0.679872 Guanidinoacetate C00581 118.061 0.652607 Hypotaurine C00519 110.0268 0.6569216 L-Methionine S-oxide C02989 166.053 0.6578212 5-Hydroxyindoleacetate C05635 192.066 1.757071 Indole C00463 118.065 1.72589 Indole-3-acetaldehyde C00637 160.0755 1.176429 Indole-3-acetate C00954 176.0733 1.719174 Indoxyl C05658 134.0598 1.845819 6-Hydroxykynurenic acid C08480 206.0478 0.8699339 N-formyl kynurenine C02700 237.0863 1.518329 Picolinic acid C10164 124.0404 0.5934182 g-Oxalo-crotonate C03453 159.0276 0.8687757 Dopamine C03758 154.0841 0.9989478 Serotonin C00780 177.1021 0.6820649 Ectoine C06231 143.0813 0.6753198 Inositol 1-2-3-5-6-pentakisphosphate C04579 580.8921 0.6260291 Sphingosine C00319 300.2889 2.010458 Acetylcholine C01996 146.1173 0.6665605 Choline C00114 104.1068 0.6507185 L-Carnitine C00318 162.1123 0.6524647 acetyl-carnitine (acyl-C2) C02571 204.1227 0.6823887 propionyl-carnitine (acyl-C3) C03017 218.138 0.6845723 butanoyl-l-carnitine (acyl-C4) C02862 232.1539 1.722448 acyl-C4-OH HMDB13127 248.1485 0.6823561 acyl-C4-DC HMDB13133 262.1277 0.867231 acyl-C5-OH ac107 262.164 0.6876729 hexanoyl-L-carnitine (acyl-C6) HMDB00756 260.185 1.772629 acyl-C6-DC ac109 290.1589 0.6808544 L-octanoylcarnitine (acyl-C8) HMDB00791 288.2161 1.830005 octenoyl-l-carnitine (acyl-C8:1) ac111 286.2005 1.803611 O-Decenoyl-L-carnitine (acyl-C10:1) CID57357170 314.2318 1.858199 O-dodecanoyl-carnitine (acyl-C12) HMDB02250 344.2789 1.950395 O-dodecenoyl-carnitine (acyl-C12:1) HMDB13326 342.2633 1.917231 O-tetradecanoyl-L-carnitine (acyl-C14) HMDB05066 372.31 2.010298 Tetradecenoyl Carnitine (acyl-C14:1) HMDB13329 370.2943 1.97431 L-Palmitoylcarnitine (acyl-C16) C02990 400.3413 2.07735 Hexadecenoyl-carnitine (acyl-C16:1) HMDB06317 398.3257 2.026693 O-octadecenoyl-L-carnitine (acyl-C18:1) HMDB06351 426.357 2.097331 acyl-C18:2 (Linoleoyl-CoA) HMDB01064 424.3411 2.039119 acyl-C18:2-OH ac123 440.3358 1.983336 acyl-C20:4 ac125 448.3404 2.031935 METABOLITES_END #END