#METABOLOMICS WORKBENCH micaelaroy_20211228_061043_mwtab.txt DATATRACK_ID:3017 STUDY_ID:ST002041 ANALYSIS_ID:AN003321 PROJECT_ID:PR001288 VERSION 1 CREATED_ON January 3, 2022, 8:09 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 (Spleen) 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=AM11-1 SUBJECT_SAMPLE_FACTORS - 2 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM11-2 SUBJECT_SAMPLE_FACTORS - 3 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM11-3 SUBJECT_SAMPLE_FACTORS - 4 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM11-4 SUBJECT_SAMPLE_FACTORS - 6 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM11-5 SUBJECT_SAMPLE_FACTORS - 7 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM11-6 SUBJECT_SAMPLE_FACTORS - 8 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM11-7 SUBJECT_SAMPLE_FACTORS - 9 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM11-8 SUBJECT_SAMPLE_FACTORS - 10 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM11-9 SUBJECT_SAMPLE_FACTORS - 11 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-10 SUBJECT_SAMPLE_FACTORS - 13 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-11 SUBJECT_SAMPLE_FACTORS - 14 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-12 SUBJECT_SAMPLE_FACTORS - 15 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-13 SUBJECT_SAMPLE_FACTORS - 16 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-14 SUBJECT_SAMPLE_FACTORS - 17 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-15 SUBJECT_SAMPLE_FACTORS - 18 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-16 SUBJECT_SAMPLE_FACTORS - 19 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-17 SUBJECT_SAMPLE_FACTORS - 20 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-18 SUBJECT_SAMPLE_FACTORS - 21 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-19 SUBJECT_SAMPLE_FACTORS - 22 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-20 SUBJECT_SAMPLE_FACTORS - 23 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-21 SUBJECT_SAMPLE_FACTORS - 24 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-22 SUBJECT_SAMPLE_FACTORS - 25 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-23 SUBJECT_SAMPLE_FACTORS - 26 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-24 SUBJECT_SAMPLE_FACTORS - 27 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-25 SUBJECT_SAMPLE_FACTORS - 28 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-26 SUBJECT_SAMPLE_FACTORS - 29 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-27 SUBJECT_SAMPLE_FACTORS - 30 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-28 SUBJECT_SAMPLE_FACTORS - 31 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-29 SUBJECT_SAMPLE_FACTORS - 32 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-30 SUBJECT_SAMPLE_FACTORS - 33 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-31 SUBJECT_SAMPLE_FACTORS - 34 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-32 SUBJECT_SAMPLE_FACTORS - 35 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-33 SUBJECT_SAMPLE_FACTORS - 36 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-34 SUBJECT_SAMPLE_FACTORS - 37 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-35 SUBJECT_SAMPLE_FACTORS - 38 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-36 SUBJECT_SAMPLE_FACTORS - 39 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-37 SUBJECT_SAMPLE_FACTORS - 40 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-38 SUBJECT_SAMPLE_FACTORS - 41 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-39 SUBJECT_SAMPLE_FACTORS - 42 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-40 SUBJECT_SAMPLE_FACTORS - 43 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-41 SUBJECT_SAMPLE_FACTORS - 44 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-42 SUBJECT_SAMPLE_FACTORS - 45 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-43 SUBJECT_SAMPLE_FACTORS - 46 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-44 SUBJECT_SAMPLE_FACTORS - 47 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-45 SUBJECT_SAMPLE_FACTORS - 48 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-46 SUBJECT_SAMPLE_FACTORS - 49 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-47 SUBJECT_SAMPLE_FACTORS - 50 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-48 SUBJECT_SAMPLE_FACTORS - 51 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-49 SUBJECT_SAMPLE_FACTORS - 52 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-50 SUBJECT_SAMPLE_FACTORS - 53 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-51 SUBJECT_SAMPLE_FACTORS - 54 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-52 SUBJECT_SAMPLE_FACTORS - 55 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-53 SUBJECT_SAMPLE_FACTORS - 56 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-54 SUBJECT_SAMPLE_FACTORS - 57 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-55 SUBJECT_SAMPLE_FACTORS - 58 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-56 SUBJECT_SAMPLE_FACTORS - 59 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-57 SUBJECT_SAMPLE_FACTORS - 60 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-58 #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 Spleen #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 86160710 88935210 89840030 99215710 88120180 86723340 96036090 81180740 86114260 126164000 140138300 129166000 134895900 84844110 105155500 108610000 110407800 104848200 106478600 107550200 127291300 83015290 111618900 66321050 80333060 76252360 76174490 76937300 156447300 126793100 133920900 151933600 168645900 103679900 109762800 145032000 98682720 127416500 137584300 128621600 165098400 139633000 140031600 102840300 118519900 158864700 139026100 136466100 136219500 127326200 142771600 166099000 152553100 119036100 75437900 134450200 123363100 76943030 L-arginine 3854731 4203158 2709934 2942231 3940265 4839182 3032188 2596144 3454270 8029744 5260262 6566862 4193989 5158646 6098232 5612254 4965550 5395508 8858752 7073606 3766614 2844616 4702674 4703000 3433443 3778185 4231100 3582112 3473810 8429473 4862992 7735968 5620100 5375204 6936654 14426930 9088263 7475072 5688666 6383846 12312670 7508500 7858838 12724160 9110594 8772288 12187180 9572140 9920012 8213138 10557090 6291868 10924320 9003797 11970630 12640130 12301590 9015604 L-asparagine 3175497 3126195 2473650 3016493 4443960 3110364 3391263 2788581 2742692 5236454 4649706 5090918 3383639 4166767 4834870 5490582 3926419 4967708 6565070 5573322 4325758 3199136 4926202 3370159 3244122 4474032 3128300 3402488 4296340 6764942 3882314 5159686 5179656 4437018 6371086 10845340 5295994 5512584 5163396 5416040 7802390 5367996 4342952 8094192 7482088 9084825 8328578 8107962 6190988 5824856 6589416 6301660 6824234 6200882 6778104 9204661 11266360 8367674 L-aspartate 34525970 35857080 32986700 35184810 32580210 27228040 31621370 25661930 29666400 20290880 21487090 17607640 15442450 19900020 19785000 18595140 20041140 20799010 19107650 19542300 18104500 11348470 14514800 16778990 18689380 19112480 16596060 10430120 11830770 12495540 9871299 14632880 15307570 11733480 17059390 26222600 14923140 16925190 14049480 14735000 15237840 13948350 11876920 14727180 15719510 22398180 17401750 16293540 17616680 12157860 16356390 11545280 15950280 11117930 13033120 16959580 22245840 16916160 L-cysteine 988560.3 867879.2 885082 757641.4 1269965 942041.3 1434838 1256667 1284482 1303195 1606461 2079278 4235210 2665798 4404491 4399606 4228850 2950760 1905855 2142525 4460098 900948.2 1850320 3262454 4514412 6012170 3462289 3539657 1532339 2371350 1478564 1997724 2100757 1408438 5256865 3641781 6190950 2565725 3656669 1837492 2349232 1487302 2409858 4097475 1257848 4891550 5492057 4712774 2169996 1500813 2952277 6702714 2194803 12335870 2408487 5339606 4453194 2643208 L-glutamate 153212800 167986800 159847900 159532600 151757600 133596200 144333400 134891500 136954600 88177300 99095550 75834080 93799330 101197600 111305600 102347600 123588200 109462500 91014740 96369440 83075900 52947210 74440820 106768100 88577940 108013400 76056680 65493670 113229000 61972940 67603340 63391930 69285120 87463700 87328280 143004900 89814790 96333470 81767240 71702020 74533240 60211800 63730460 102946900 122704100 119919900 113183900 102072800 82162980 71424780 92796740 95348190 85866150 104700400 69869020 116598000 124419400 98782820 L-glutamine 78547690 67628680 75981220 64604880 75003400 75410900 60369310 72514180 68379810 140689200 137681400 127409400 86956570 100057500 78749420 66860290 64239380 84901320 120577400 117347300 95508450 84124750 97983240 74687510 71747000 70805740 54161420 66754260 111817400 136375900 114756200 143789600 145587900 88480390 122334500 112262500 65837920 98975200 142581300 132727600 139600500 119885000 109530000 87255240 98204580 79431670 90754630 86240970 127378300 110196500 126672300 102992600 124749200 76960080 58507630 88051060 93492890 80598660 glycine 16648770 15307980 16277100 17747090 15449620 16408490 17357180 15344120 12599120 19147390 21632190 20584940 21902400 16289590 17777210 18430290 20278760 18433770 20211980 19282450 20571060 11766240 18284710 13656720 14951490 12501250 11920940 19375840 25912560 19698250 20345290 18314780 21681150 17286970 21289430 22248260 14340870 18145290 21790370 17924850 20307680 20242990 17928710 20600150 21287160 22929030 21565730 22744720 17869250 18668220 20329750 26805780 20235250 24975690 12142290 20629130 16820770 14049870 L-histidine 16428620 11250540 11579860 14337810 12278810 11774420 7921984 7019482 9159373 43472160 27410740 40208740 23697630 11461620 12740880 12985350 10274480 12789280 26391700 31874970 24244080 16658170 28648430 11857620 10381550 8992705 8716113 14947730 34675900 41507940 37439750 47678590 44949750 12219150 19297240 24979380 13862820 21602560 35783040 40055790 55883880 38242860 31713310 26884170 15736880 20088850 19706950 23029290 41656760 32214330 41586320 30178300 39324570 16299060 15745270 18563920 20920510 15649940 L-leucine 235875500 315718000 277980500 291587900 279053700 314150100 229093800 236629400 193052300 569654300 477503900 543233500 346105500 194325000 273877300 300496000 266767000 314434400 488348600 339588100 287691300 274722300 440378700 293368000 190824000 278872700 204035400 253633200 419558000 647085600 546901300 619420200 836160500 377660600 527833400 741860900 364948300 410257300 462167000 512293200 712889900 571889300 613480900 550386200 397518600 525418100 494326600 498059300 601035300 417155900 656715200 509449400 699558600 393498800 540473900 506688700 570947900 485827700 L-isoleucine 28673810 29977670 28420310 23873250 31916960 28764670 24355410 19437860 22688530 60646080 57801600 59856610 37646170 23475950 32157310 35299160 26851860 35010960 50280800 50288440 36540940 31485530 41380670 25274500 25710080 27423030 24365010 25519550 55726400 69223830 64375560 81822950 92781630 34499980 53591140 77430950 47990760 63245920 52484050 67834720 100099000 68736890 76545550 69856490 42907410 66441320 59583680 70028960 80350850 54090830 68839970 60796570 73375690 44533420 58633380 56339020 61769040 52641540 L-lysine 19444550 21378170 15443060 16392820 21586780 24589940 11427420 10749580 17243410 42636850 37120490 35038670 24927910 12843300 20004150 21958840 13866810 16447450 36186700 30290690 19217860 24212330 29118970 13860100 13252000 11704850 14635920 14379980 37609010 48707930 40442520 55158640 56925310 18471970 34925760 41328760 26120630 35375580 40026840 50328440 63484020 42940500 45740400 37197260 29042570 41278310 37928260 31010210 56885780 36604950 51909850 37318120 50265740 28545720 33493280 34190420 33450860 27638540 L-methionine 37432400 53716880 46156720 44008130 51735630 57446160 45195020 34938660 31291090 67250180 60912580 57296340 53697770 40421260 52065320 53258000 48100000 56138400 68392200 55863040 35498020 40863410 50574180 45659160 33289960 42684270 34016880 42140560 64223740 81193980 65691560 68840720 92762820 64783220 89982400 118099600 59227170 69472960 56636790 65144480 82117540 76912940 90575480 96920060 67791130 92431680 84397340 90207540 78965630 50571410 92739190 74525440 95899460 74900660 99839500 99426950 111313500 92800860 L-phenylalanine 9339165 11133860 9086944 9745913 11837950 12387080 7878890 7238990 8066824 23623080 21196440 22901690 12553620 9612383 10961350 12781240 8551617 13987400 18886090 19676560 12976820 11260260 15405550 10312090 10784720 8541175 8899101 8808672 20347270 27381240 23223110 32797310 36771240 13795940 20952490 28450060 17924070 23627480 20412370 30425010 41719440 26963830 29892940 25530870 18276350 27338580 24876140 25427190 31679660 22966530 31014270 23418670 30488390 17419570 22723880 22379090 24785360 21263800 L-proline 146216500 135340200 131300800 127045100 146440100 182196300 127988800 127670700 114613600 197303200 228284100 217013300 168091000 110236200 156929000 178882000 152048600 142672100 148691000 136000100 139124200 100451400 137884800 100092400 105262100 106030300 91208150 101694900 256247400 171025000 264377400 251428500 292508600 210026300 361841400 323794000 206897500 245803500 194994700 202888900 229426700 206756300 210848200 292440400 192897100 306664700 278490700 282971100 232390400 174381100 221690300 218246400 210023300 241721500 192949100 240355000 227102800 155707000 L-serine 5479527 6000654 4792228 5480846 7766314 8027094 5633398 4919874 4726030 11111120 11475400 11700170 6549218 8082530 8970974 10780020 7880716 10067510 13760770 11371200 7706578 7960302 9379197 6797648 6498578 7876896 6203676 6195420 8586656 13936570 9577864 12729660 14992600 9295411 12442290 21697000 9240856 13517700 10316590 12296380 17189120 12351500 11487660 14411840 13342600 16128780 13909540 14722070 14278400 12485050 13516650 11931460 14585800 10692610 11788320 16125350 18504640 14587550 L-threonine 16878420 20232170 18651730 18063350 18100640 18880130 16212440 14796000 14482070 27190270 29921260 26517850 20370710 18300540 19383210 21422580 18175340 22640250 25338780 21477490 20451560 16386550 18883300 15106620 14460510 16097920 12308340 17087870 25123900 29427090 26853440 32575860 37134860 21953370 31800150 43491100 22268810 30320390 28760950 28176740 38772020 27750720 29362770 31456650 25275630 31677330 31789680 32943410 30308700 25028050 32551470 32694420 34338600 24244340 22255320 31113330 34707360 28243490 L-tryptophan 29377110 29534150 25765820 25990810 28406170 31569490 19022010 20788050 22174730 67920180 58447820 65127380 51014040 27868010 33048390 35829320 27993740 34924220 49730110 51711300 35867560 26242400 42399920 27788280 28570110 29857720 22324890 32421660 62912320 70072760 73820330 79406000 108549000 41402140 79619420 81489150 52323790 63895440 57537260 81149580 95136130 81613820 70163370 64266320 47246500 60164970 66994620 72236470 75406660 62535680 68840790 59436570 74343940 47650180 52942420 59770760 67012880 53379830 L-tyrosine 32935740 35104320 33633480 33553940 35734930 39691440 27691300 26684390 22497210 61940670 48006860 55375880 48882290 29081500 40050500 43487470 43576080 37488870 58213860 52209720 30500710 30030640 49903000 36854520 34552370 38289600 29496180 56104210 71256310 77415750 62378480 63163080 79206060 59130990 83792490 94279010 51459940 60725470 55666130 64623580 70670520 64380590 66568890 84736330 56433540 73259410 70064120 88684730 61650070 47338320 70946790 64929170 73782710 68230820 79495860 70480660 77812700 63602490 L-valine 161505500 189107800 176386000 183744300 160821500 180950400 135113900 144736500 116123200 311422600 295897100 306012600 221290200 116841300 158892400 168176900 168053000 181593100 214188800 207965400 206116600 164692100 254455400 167567700 122402000 147181500 114876600 191166700 296562600 362022800 341896200 360576900 461522500 219583100 296116000 372703400 206083200 229032900 306173400 298820400 403828900 327866800 339243700 317524600 178713800 300136400 277703100 306461300 346734800 260334000 387795400 347069100 398004100 238609700 267266600 274923300 285939700 241033000 L-cystine 168363 45413.67 102956.7 77276.15 208593.8 273653.5 310225.5 198075.1 212547 197555.4 419451.1 261797.7 477334.4 949038.5 699621.3 618116.6 910820.8 639274.6 250206.5 199195.6 49408.52 141962.5 191816.8 296443.3 392642.6 603248.5 435082.5 1346835 987571.2 301116.4 463627.8 235721.3 327065.7 2226244 570206.2 885933.9 753308.2 986278.7 210609.7 371772.1 215304.1 503393.6 301152.9 852011.6 3268194 2116635 709899.8 2549136 247519.4 179603.4 304512.6 330756.5 301518.9 915086.7 732741.7 1017538 831182 524111.1 AMP 43126580 26053950 38660710 44673860 34511760 33283380 34346130 45695120 38604480 43249070 48710320 41049180 49306620 23347840 26433110 23845240 32622590 22061010 16009400 37371710 41628960 22467820 45064210 26180040 31742430 28229100 34078990 27830150 36890580 16952450 49302320 54415600 43503850 12656520 31676110 8009818 22651100 16375900 35878480 25758130 20198730 47927650 20080990 12302310 15352280 8460575 13518200 16492330 25380450 37807080 7999974 23542710 20358670 21017300 3421582 5095558 3083277 3149769 Adenosine 41686980 76013360 31794070 43636080 36566280 31485840 40842750 52172740 42466050 51501440 50145940 50801590 30331260 82444220 29865690 77147940 76285470 92795500 21803670 44925160 41878540 34351010 41885580 72722340 100664800 134296500 85388810 59091480 31886370 24673540 43558220 57701010 45260340 66195280 84233920 43557450 60065260 44657210 32475970 36698110 27508640 49118090 37879450 26732370 16875060 12023700 19794860 17322460 33367540 41907520 21999070 14798740 20772430 10350180 13913260 15723840 12009820 18071910 Adenine 4847042 7213374 3979540 4560384 4779759 3841507 4606692 5146710 5428118 5450332 5389400 5224423 4690194 6693336 3445467 6071422 6079052 6547274 1981068 3639037 4432864 3143684 4581923 5443396 8290900 10338350 7184148 5287204 4711388 2431715 5053634 5862306 4731614 4257256 6439302 3728321 4655608 4294064 3368883 3440767 2997727 5189986 3309899 2771346 2393794 1778682 2720143 2566232 3409679 3518894 1913543 2090442 2577490 2832958 1597631 1804029 1400977 1919841 Guanine 1093974 1890762 1158631 1479228 1489453 1755956 1370310 1235492 1285562 1805910 2016173 1904349 1470167 1433514 1594957 1332087 1783046 1713970 2206113 1244759 595498.2 1332897 1006334 2680232 1922319 2049771 2100737 2705629 2598216 2531149 1620568 2069665 2839270 1993607 2876320 3467013 1633037 2077590 1442845 1643037 2466281 2030735 2636760 3085412 1608253 3356266 2818071 2990732 2322001 1841749 2846439 2333643 3096577 2176313 3075311 3037239 2736876 2741900 CMP 378582.9 598126.2 391442.8 429181.4 512597.2 445037.2 307855.6 440636.2 516946.4 581181.9 863460.7 375579.1 1877492 374981 2614030 532506.6 1187604 394990.1 661933.6 649672.9 695364.8 631757.2 532025.1 529518.3 554784.7 320158.7 432629.5 1480125 1987431 494190.2 793061.2 330137.3 613000.8 327779.7 721401.5 345432.6 489981.8 345064.4 1422719 779202.5 613258.9 481123.7 547942.6 1179191 4292002 3091716 1261312 2717074 613917.2 520342.7 1178978 5008288 428058.5 8639937 284948.2 1239084 241946.4 346450.1 Cytidine 6313130 5798260 3916384 5076724 7100310 7552368 6278584 5228998 4927592 1889095 1261785 1023790 2612510 2270705 5034810 4366424 4157337 3165338 2603608 1839526 1371728 1623768 1881158 3615087 2799161 4396890 4456148 2778847 4499252 2199570 2070059 1312014 1604188 3965151 6651112 8905386 2465901 3762494 2058098 2181082 2018403 1658751 1932198 6333402 7582048 11460720 6811210 11398270 3420793 1739984 3533450 5553008 2448342 7897218 9904134 9447985 8932244 7710292 Cytosine 7232724 6242098 5922562 6406724 6859994 5322622 4851166 6314796 4598008 1790872 1368639 1364412 2341305 2769744 3769167 3443300 3576085 2323311 1832384 1345640 1281426 1329309 1348804 3237660 2284619 3205079 2674677 2670474 2964415 1788587 1602791 1051041 1333420 2900012 4122293 5995616 2338940 2429167 1916889 1992282 1371150 1330391 1299191 5077190 4542520 6084524 4279896 6173800 1709529 1803746 2669176 3766842 1755558 6038002 5443572 6435480 5306812 4095293 UDP 158447.4 103531.8 123790.4 71474.59 142339 128465.6 139075.6 74607.49 154499.2 189153.3 173968.1 141113.4 202079.3 178746 155932.8 192345.6 231956.4 169691.7 105801.9 179315.5 183879.6 163583.3 237022.4 139613.6 305646.7 231475.8 245279.2 418396.2 163522.1 119098.9 162297.8 143499.2 69325.58 53468.52 111055.7 122494.3 157375.5 149863.7 134919.4 150581.6 150173.8 143739.6 111199.1 205710.5 158027.6 123508.5 162782.4 135358 154870.1 82153.77 157363 158121 155297.5 223609 149357.7 75223.28 107632.3 140745.2 Inosine 3331660 17184020 1863345 4502767 12245720 1915762 3439906 6094208 6150814 1249555 5531216 2029223 5808862 7665608 12126760 2867193 9754181 10021070 16270250 9115894 2640049 14397880 4329280 18457800 5858956 9369186 10672400 16891030 3945478 12848620 2186503 1918078 6749936 11706680 4902644 16211600 11000470 9841616 8331954 9542995 13182480 4825074 9984003 19603680 14806730 16252380 16245760 15911960 9905180 7476400 19105970 12545620 12852480 14527230 21893570 16721180 18225080 23179270 Hypoxanthine 116725100 226571900 100503000 99302100 188114800 115881100 128000900 113048500 112903300 20413010 55514110 39184180 81353410 57376630 107083900 42515460 85924380 64249770 136030700 90045590 37279730 105987700 73493350 98986500 53093740 82073720 89376640 104025900 61605150 98208480 36513560 18383980 51745420 46752650 33468520 86900380 64889940 61158460 73191750 78764060 111929300 53344360 84293590 128349900 138502000 148668800 126638200 129037200 88483560 54956280 163551100 155915700 140988800 184412400 216567100 173280300 150988800 193674700 Allantoate 58731.07 67802.69 66737.73 46230.17 78958.77 94052.79 71738.51 31287.51 48883.99 92200.87 128354.1 108956 115716.1 25575.05 104990.5 166276.4 67736.87 47813.94 120586.3 85078.54 63228.52 172685.6 79624.18 51837.49 49924.13 62340.16 78291.98 95529.41 176471.7 163702.1 177308.4 181338.5 236416.4 134320 137962.9 177941.3 100850.4 219639.5 156658.8 154585.8 168482.5 155656.2 169937.2 140103.6 152697.3 217462.6 175595.5 84783.61 165296.6 111227.4 150318.5 122087.3 156694.5 79313.6 125787.5 131204.2 150837.5 97537.22 5-Hydroxyisourate 5742798 5107212 6939464 6438514 6539658 5595052 4853188 6902798 4879907 11804840 10375540 9158146 7791626 7566068 6270206 4964398 4923370 6456272 10534220 10986100 8984239 6527972 8502869 7170656 6316098 5487119 4902304 4870208 12384530 13024410 11223080 10994500 13361000 9051527 11257850 9107155 6143654 9567513 13788720 13127260 11001590 10595390 11699920 8541187 7479890 8173202 8263232 7933160 10750990 11438990 11240250 9968853 8703510 8887863 5760286 8418625 8715616 7613792 Nicotinamide 87871620 113036300 95476010 101481600 97280140 87781220 88837210 102464000 89386760 93563040 107815000 113068400 77790760 71291220 83654400 76693930 87839080 86688280 108898000 81645960 78427530 88930950 105169700 112597200 75781380 93022270 77119000 75496500 81883810 90334780 93703000 92491540 114431900 77988060 90295680 90289180 70103450 70487300 90679110 88554660 94747350 103811600 104522300 89599260 66538190 79230940 82462020 71419540 103536500 82538040 108914800 101268500 108952300 92634440 87902520 76184360 78818770 98587540 Nicotinic acid 2878646 1715266 2682058 2088163 1440364 2557954 1367257 1192987 1445289 3449399 3418634 2220236 2693696 1781457 2054060 2596717 1579932 2075302 1799236 2133074 2823858 2262118 2475834 1395924 2420338 1982097 1816586 2724163 2814097 1969907 2866519 2681236 1604472 1952471 1977764 1883082 1591983 1788497 1956207 2075896 2008752 2208935 2403253 1534919 1712323 1865897 1880240 1705052 1968684 1590525 2569754 1852746 2417869 2391708 1625287 1592157 1799052 1783499 Glutathione 66022180 106987400 86297620 75817220 103187400 57508960 56132890 84226140 72958700 89569050 99744760 81893050 104997700 91515260 55992840 65439660 80878380 67939670 107216500 113610800 85977950 70017130 111428200 108259900 94449940 100029000 74861650 52862030 45142780 70870260 64633960 73082820 79314810 44543940 69946410 53760050 58878530 42191950 79558230 62861640 78304840 89728120 78299520 54738230 31532080 28359030 56545880 43938000 65896680 58391380 91180900 62192340 98209560 34263660 48102680 61152040 62038180 65989620 Glutathione disulfide 9327792 6711032 8892929 6679846 5295280 7700690 3930747 4903476 7428564 11384910 9550683 9816021 5876714 2287344 1830688 1734700 2395797 1993489 6322902 9337481 4969586 7405110 8458113 2486948 2209514 2693444 2033743 1738960 3853627 7279652 6663986 9033643 8478449 591911.7 2223396 1601271 1471572 1711305 5686082 7450188 6539346 7401796 6850380 1681165 980982.5 1360689 1965173 812923.5 9944507 4463682 7991620 4127000 9379294 1109952 4242917 1908645 3044445 2773353 5-Oxoproline 80496820 81583230 84546230 80570460 82246180 81769770 66871790 82141460 74771660 107718800 106872200 95927290 76621430 83562560 74135780 65430080 68382690 78047160 91750590 95087040 79024070 62580220 76856920 65921640 64164390 67461280 51325570 54199120 89548980 104640500 93589950 100876300 110722900 74361820 99578850 90912490 63233360 85888000 107929400 98457020 103828200 90026620 75186140 91601020 88229450 76771630 88613400 78108100 96261400 83116620 102357200 81628860 99428030 68667720 56109150 80640820 85180050 67414410 S-Glutathionyl-L-cysteine 2348707 1786499 1546062 1249566 2431609 3148381 1576767 1773156 2796176 3015794 3127256 2646347 1904372 2071780 2413949 2424620 2713708 2195637 2042849 2309697 1088882 2018276 1878359 1918059 1568598 2015902 1715976 2198148 2044628 2748121 2156635 2762729 3508592 1442821 2166764 2812716 2869185 2369773 2008575 3001281 3024088 2066377 2123356 2141102 3287466 2615643 2477216 2526213 3395912 1780330 2661428 2617875 3102020 1375285 3041352 2378218 3151816 2449160 Cys-Gly 406069.2 663349.2 604774.1 343380.8 615795.2 435847 321349.3 346824.4 556196.9 595285.6 556777.5 552619.3 741697.6 441799.7 395225.4 525937.7 450993.4 405210.2 558300.8 725177.9 701572.2 497709.8 671465.3 648049.5 579627.8 464382.7 423676.5 422038.8 260648 377457.1 365689 384570.9 527163.8 261747.5 497378.9 367585 316477.2 174143.2 567331.7 451778.1 410495.5 461826.2 361490 397392.8 130937.4 314946 385585 236698.3 312949.4 341716.6 703189.9 427051 445817.3 388324.8 323601 385953.3 335172.6 370043.8 gamma-L-Glutamyl-L-cysteine 238962.9 289328.7 285576 252377.9 519252.2 683901.9 433782.1 484085.5 475966.1 737293.2 803912.1 530576.8 1651778 722359.7 1031183 963056.1 1428166 697191.6 692922.4 593430.2 967898.2 448161.2 808412.7 963074 1048157 699580 821347.4 1904018 1628803 671952.5 547246.6 415453.7 850630.6 571638.8 765408.2 887874.5 812416.4 535943.2 908944.2 549548.4 331506.4 559612.7 736170.6 1146847 965371.8 981162 1152409 1511707 568070.2 284724.2 779948.2 1650840 727940.8 1504905 600076.5 1097975 649714.3 495714.5 gamma-L-Glutamyl-D-alanine 272138.8 247569.7 240589 331692.7 339487 409179 286247.3 421654.9 327066.1 849137.9 792188.1 845262.5 1724245 515817.2 946717 475704.4 923416.1 462796.6 468871.3 505165.3 980089.8 334228 825570.3 406533.8 569416.7 374554.7 429179.5 1273913 1867540 1007814 1174606 1041124 1152198 659784.9 793856.8 757706.2 389772.5 784226.7 1133078 781358.7 572541.5 783552.8 1240854 1102846 718224.8 821499.1 813430.4 1281129 972843.8 725786.4 812547.9 2111523 920560.6 937323.9 468400 740827.8 494135.4 338843.4 gamma-Glutamyl-gamma-aminobutyrate 288680.9 126119 213779.5 243034.3 192691.8 299915.3 147510.5 257115.4 225034.7 676483.5 567751.1 838636.9 412574.8 343620.1 279599.4 166004.8 313816.5 416355.5 215223.3 404719.3 606159.1 287674.5 639892.2 438001.1 384169.5 405715.2 300451.1 420119.2 357027.4 286549.2 376972.9 438436 629815.7 306861.7 391141.8 630792.2 350205.6 281163.2 233833.7 229211.9 222748.9 553225.6 286978 516050.3 167304.5 164789.1 278675.8 355983.3 405938.7 296046.8 163106.9 346220.7 276751.3 184316.4 291250.7 264181.6 305346.4 318436.5 (5-L-Glutamyl)-L-glutamine 109529.4 148657 73095.24 88168.98 124186.3 118901.7 139713.4 99194.28 131657.7 157357.8 301108.4 142288.9 1037115 219510.2 685470.8 162081.6 356633.3 154739.3 133248.5 207235.6 423539.3 129844 346866.9 202678 214060.5 112090.5 212057.2 1033769 966617.8 228849.6 228659.3 192932.8 148256.3 181776.4 377536.1 201784.4 79418.78 126232.2 681726.6 143742.5 102538.8 145663.3 155806.2 499517.4 698483.5 245190 236978.8 716669.8 161827.7 185300.3 428641.4 1435070 176829.2 522241.1 75379.08 503901.2 68490.46 145061.9 Cystathionine 216240.5 44434.34 69518.88 84062.18 74289.56 52530.06 107146.6 88616.96 123554.1 113951.9 210680.1 53877.71 555000.9 174440.2 248692.6 224449.9 489260.9 33465.72 42880.88 151728.8 420261.4 47240.86 221011.9 126982 223099.1 98464.49 195851.4 422688.5 693227.3 157903.2 359976 72475.24 153739.4 196842 125815 72023.05 94816.9 98356.3 335219.5 77275.78 121011.1 157668 90153.93 277438.1 444362.9 367519.2 347651.6 521912.2 90378.56 80927.45 175636.3 653865.5 173805.9 711780.7 69503.4 238343.4 115207.2 104879.6 Dimethylglycine 9971786 13712370 11011540 7485784 14742840 10025080 12014420 7801208 8553729 4177219 2722029 2891676 1824178 1736409 2713953 2829468 1950312 1808151 2188884 2068935 1808353 1788538 1855334 1507335 1546181 1634919 1299981 3542961 3539664 2564266 2377151 2763962 5237014 6282170 5604234 8603879 4553380 6306692 2303514 4089305 2379675 1890688 4645886 4818109 3946382 9589044 5673848 4022122 4280938 1742675 2287773 2354346 2143711 3013898 3635153 3235733 5578024 3121644 Phosphoserine 757134.7 734488.8 772603.9 913139.8 728745.8 683728.7 804631.8 806299.2 627458.6 474749.9 389537.6 484352.9 556478.6 461370 533082.1 485469.5 581872.3 634601.9 500909.9 421438 654656.8 392188.1 434055.2 711451.2 590606.1 594968.9 680694.9 278289 803724.5 394079.2 486624.2 430040.2 443695.9 812111.2 436764.2 743798.9 864322.2 708044.5 736768.8 556478.9 540323.6 338644.8 474598.4 633192.8 720606.6 876101.5 844597.6 795978.8 557734.8 604333.7 573128.4 582965.9 582856.7 664108.7 796546.1 822666.4 869602.9 672863.7 Ornithine 1830940 2601319 1621537 1264309 2289350 3146961 1544840 1081420 1584882 2931531 3618780 2853696 3058983 679778.3 1798290 2713722 1167799 1019956 2075562 1781195 1242396 2475740 1834453 738299.7 812498.5 897137.5 1327935 1730447 5134198 3333010 4352988 4140384 5373456 2189775 4202034 3868257 1894026 3782716 3648524 3772375 3808984 3377800 3801275 3343400 3250449 6166994 3962400 2439142 3804753 2107081 3564635 2740588 3001771 2831962 1964252 2574030 2421264 1573216 L-Citrulline 2390502 2160527 1865060 1386915 1831494 1960911 1768648 1616508 1890546 1623049 1485513 1486414 1866022 1306913 1678960 1598635 2179677 1679448 1604424 1800145 1707111 1696425 1908447 1467617 1380025 1570362 1586490 4887282 1669157 1803997 1925456 1900248 2027357 1293291 883674 2174140 1008396 1610322 1883340 1393471 1538110 2424111 1416424 2608570 2544867 2330004 2120175 4142698 1542506 1580542 1347470 2550088 2054062 1901065 1022736 1198562 1360670 626719.1 Argininosuccinate 173893.7 127634.4 83899.51 122008.7 217239.5 247371 136213.6 73771.69 93271.84 313122.7 298396.5 376311.8 196936.5 192964.6 259071.6 315693.2 227934.5 259371.5 318436.3 328938 149690.2 137101.4 128556.7 108536.8 176447.3 119260.4 139021.5 83834.27 168923.9 227408.5 143956.7 172301.9 303438.9 163501.2 356649 436988.7 286611.2 361349.5 229609.6 244822.8 262364.8 214181.8 413428 446667.6 341041 530960.9 541521.2 406378.5 371531.3 137352.9 428661.4 295017.7 365361 359166.8 436475 501046.6 616738.4 282790.4 5-Methylthioadenosine 669326.5 948100.3 603419.2 541440.3 823598.7 858359.2 497240.3 666192.9 926844.3 486992 467074.6 417674 457137.8 322009 548922.7 410651 385690.9 293913.7 368007 385311.6 293704.2 346429.1 464133.2 347511.8 392994 290456.6 563986.7 364796.5 398179 234440.3 309069 493729.8 506151.7 209879.1 318429.5 455114.4 462019 454899.7 392237.8 348422.2 355127 371572 424383.7 431411.5 344307.4 419208.2 475703.9 296436.5 594225.3 346113.1 254961.2 257817.4 328032.6 310329.8 593277.1 412117.9 379839.5 345528.7 Putrescine 102368.3 126745.4 102756.2 134767.5 188814.7 153361.2 125519.2 210773.1 178556.7 114579.8 169393.7 136272.8 145744.8 379603.5 411126.5 574005.9 90434.74 217417.4 292506.9 185098.9 98875.18 115931.9 126529.5 642330.7 422538.4 536877.9 580996.6 501338.1 173591.1 345497.7 229336.2 228655.2 369186.2 525428.9 769812.8 1055281 995060.5 713704.7 274849.1 302910.1 322591.7 229406.3 243076.6 911719 900888.2 913956.5 790955.3 724720.7 394302.7 376450.3 290928.3 300156.3 241359.2 471559.6 890168.8 756665.6 404925.2 375906.6 Spermidine 548378.9 826575.3 299682.8 476381.4 844469.6 777281.5 292862.7 389920.4 363158.4 229709.7 822469.8 192428.5 1165020 356214.8 1011825 1001239 462564.2 98495.1 700937.1 260109.8 490429.3 237358.9 475133 391954 416216.6 141899.2 682044.1 595079.9 2013246 731025.7 1287377 253290.5 525956.6 1064486 1296481 362774.2 370789 299429.3 1828426 344868.5 324892.8 173674.3 259009.1 1021545 1383888 1836828 1515008 1143524 781658.2 292213.3 2430159 1638500 368557 2284367 623326.6 1931780 214395.8 411346.4 N1-Acetylspermidine 563067.8 556813.5 554408.7 794569.2 542881.7 479699.8 457097.8 807006.7 680954.6 426374.7 626954.4 508766.1 599451.8 634219.2 876896.5 652652.8 319853.2 306428.8 873944.8 688158.1 281336.3 417906.7 484658.9 828935.8 615590 490286.5 637201.8 343484.8 690014.9 1690659 1048212 1046654 1231864 1247228 1587845 1386064 1912059 1444972 973303.8 803952.9 1284576 696714.3 1065984 842990 948442 1034405 1021430 589773.3 1288165 656168.7 582637.3 533699.9 653091.4 440744 917552.6 738575.7 547463.7 559304 N-acetyl-D-glucosamine 222880.8 153888.4 94834.8 224333.9 262693.1 228003.6 240817.4 234557.3 188775.9 244951.4 122735.7 257696.3 235832.9 191150.3 221570.3 194193 232921.5 234085.4 201807.1 243473.6 133933.7 188211 196327 152495.5 98378.12 200262.6 164337.8 137237.3 724462.2 352962.7 462469.8 360991.3 455311.5 425120.3 604350 574724.4 318328.3 357167.3 463492.2 353966.5 350004.5 375847.1 308066.2 408694.7 464919 555744.2 364650.3 755620.4 302005.8 288362.1 277932 413704.1 311617 441253.7 484251.3 357061.7 327046.2 400411.2 CMP-N-acetylneuraminate 785397 289996.7 580074.3 488605.2 422938.9 771371.2 311449.2 363706.3 561754.4 938602.1 699304.8 843304.2 481919.7 35097.95 54401.1 13263.81 142862.1 166570.9 478383.2 624508.8 292874 476569.8 532082.9 96334.79 140618.9 107047.2 140396.4 161162.9 246786.4 512539.1 548009.3 650844 405514.2 0 100379.1 80285.5 115561.6 128752.3 452800.5 575452.2 558162.2 550704.5 572446.8 47915.38 19777.5 62852.88 38464.23 50667.34 827359 376209.8 529393.3 409701 820061.5 49724.9 289520.2 183383.8 246641.1 92384 Asymmetric dimethyl arginine 1554344 1502880 1110814 1065912 3384558 7418312 2089676 1760661 1680198 1821964 1432691 1309639 1363235 2272604 4571922 4868304 2787068 3455621 2031114 1313843 689839.1 1254876 1135037 1321432 2321274 2429936 1980975 2465302 1259698 1670449 1614317 1264736 1857430 3798627 6524068 10142840 3448026 6393720 1687974 1794003 1987576 1150753 1841668 10551220 5633304 10039360 10010240 9626545 2472272 1099138 2666570 2300008 2046823 5896848 7506694 8750671 11217650 4786363 Carnosine 244296.3 265003.1 196972.1 231053 214714.4 262766.9 246151 192019.8 239071.6 195625.7 236651.3 208321.8 161183.7 118612.4 178166 122138.9 144183.9 156358.7 203547.1 282910.5 158429.6 171876.2 299685.3 182285.7 124665.6 130532.7 143969.4 169218 118389.1 264959.5 187539.8 238041.6 207933.8 109463 158522.9 267085.5 122984.2 172745.2 185052.5 224473.6 243916.2 194948.1 219381.6 321608.3 182693.9 181848.7 247755.2 253375.6 296278.4 206734.6 174775 163265.2 240969.8 189000.7 199623.1 213032 215772.2 189204.2 Phosphocreatine 1952377 9898.985 439767.5 184284.8 18607.2 300485.8 386221.7 120831.2 64769.5 755979.6 460361.4 381297.2 2640939 1159563 692697.7 1035423 1993565 223507.1 5809.841 12040.43 4696632 15518.95 1709728 113273 1673965 618285.2 1082030 4074003 3029757 89865.03 2499046 208567.2 8107.712 776200 2353748 122175.5 227921.5 275584.6 1801555 14106.08 9338.83 96596.91 11279.21 978220.7 183457.8 131336.7 355691.4 2185255 16576.24 41415.93 528859.8 2170510 34632.91 1673245 26266.51 47449.93 85642.88 31558.99 Creatine 206149600 136142400 128724900 140742500 151894500 139217900 141137900 133870700 155877100 247263700 316589900 252101300 515583000 259427900 373415200 355154800 363013600 291626600 280898000 234951000 366430400 229693600 277217400 268501200 326988800 301393400 346613500 369938800 517609600 194280500 353610100 245783700 256399600 374191600 357608400 275967800 391827500 313214500 389025900 286139200 255899500 237897800 265997500 368115200 451496100 495582800 444312900 467027600 263491900 233009300 372232900 512428800 218396200 641061400 359979800 395572100 391055600 331813400 Creatinine 1726889 1732129 2029122 1629204 1343705 1427298 1746967 1407121 1277502 1827261 1527810 1324082 2346897 1517308 1676727 1626748 1891755 1864436 1166240 1531932 1470163 1382077 1776969 1930472 1557279 1714898 1746385 1926080 2302948 1482798 1645673 1852307 1893791 1687881 1493682 1687833 1376262 1789003 1711499 1589712 1478538 2579183 1838288 1640370 2183780 1612160 1828008 1789384 1412124 1537248 1483821 1986157 1790110 2023610 1659547 1620213 2018029 1833279 N-Acetyl-L-ornithine 1645206 1532993 1408434 1421180 1929325 1738506 1881162 1953034 2232527 1658844 2280308 1858428 2809026 1655504 2396246 1563625 1806726 1383972 1464685 1502999 2071502 1639424 2185324 2411793 1842564 1588458 1734120 3235413 2507260 1478363 1510867 1424163 1950732 1701244 1852602 2026385 1373331 1835488 1615705 1504342 1339140 2144977 1592046 3149620 2814658 3338894 2120398 3685491 2011514 2170751 1814362 3747775 2050873 3968961 1674096 2120960 1658695 1076259 Guanidinoacetate 6513404 4630047 5000130 4447628 3460315 3185815 3997442 3694001 3390211 7641344 6983874 6935682 10505740 3710108 3292935 2709999 5963302 4008141 5990012 5445356 9736948 3162014 9070744 3120244 3260431 1974454 2125704 11832210 17335100 7319264 13637370 10655950 10409420 4078131 10253800 6550898 1743938 3410505 12824560 7740312 7748678 8865735 6756370 8662194 9399629 6521452 7978258 17734370 7915352 6783022 17817420 30565850 6911786 9479916 1626134 22255350 2602924 2217049 trans-4-Hydroxy-L-proline 2608113 1588954 1810506 2040826 1551235 1250891 1544774 1566994 1556157 1017862 1497460 908077.7 2547138 1506939 1701596 1531178 2146548 1685862 1154985 1737133 1688294 837789.5 2039254 1274553 1498969 711839.4 1023023 1434837 2841498 1576076 1925198 1832222 1668668 1276081 828706.2 1251732 1060469 1184092 1948291 1112640 1319408 2516402 1517602 1332675 2208525 1575382 1944237 1556319 1065666 1558572 1367587 3008683 1733001 1715779 520130.8 712411.6 824328 407372.5 Pantothenol 1945253 1983967 1620428 2203182 2261735 2497611 2044942 1828839 2123132 2671601 2667816 3368528 2058730 2940579 2693885 2944558 2595404 2623720 2647120 2485478 2269425 2730583 2305039 3440372 3604450 3103588 2875470 1942886 2224140 2286221 2859053 2851618 2996745 4305586 6201802 3610186 4262498 3877979 2487972 3013474 3029680 3163011 2922456 2772206 2859577 3668668 3619621 2549809 3571279 2702063 2624948 1628115 2232288 2303395 5287722 3330228 3595447 5821314 Pantetheine 36115.96 47032.73 28957.66 19533.5 88265.26 69161.68 58243.38 49483.64 67381.03 39200.93 52363.31 51065.27 91437.74 94273.23 107539.7 85180.66 124986.4 143893.1 83914.3 67305.55 62873.33 55160.64 52532.67 111359.5 95688.79 164709.7 154770.7 162265.4 103163.5 69704.4 67611.91 40977.22 56735.66 85913.03 101208.3 134611.5 83959.91 82973.91 77965.34 46005.22 77231.38 76500.66 65090.68 183029.8 172599.2 175506.4 140185.1 194860.6 74896.03 43039.84 115871.9 114997.9 50255.06 282890.9 191674.9 204432.7 210032.4 296226.3 Pantetheine 4--phosphate 27088.39 49814.47 22430.59 16415.23 57833.3 23262.62 23740.15 38257.83 25966.03 21607.31 60610.92 39465.86 161667.7 24769.52 86316.8 26257.69 53055.95 27343.1 58918.31 58431.23 43592.89 52857.09 56506.64 25496.6 27624.81 26589.91 44597.04 67569.74 150086.2 43942.57 64098.07 35679.82 38381.5 42450.11 22079.97 11550.39 20414.51 23890.44 97444.56 45670.5 60842.05 43689.02 51218.72 74290.29 191019.8 160787.7 78117.37 143614.6 51796.12 23172.32 85525.98 262503.7 65292.68 540323 49716.86 85392.99 56700.99 62057.95 Hypotaurine 3306323 1501436 1483281 1697202 1889328 1410504 1643689 2133873 1949136 1725383 3997858 1328846 7441756 2409414 4061998 1815298 3040047 1612565 1170349 1612866 5209576 1021278 3422801 2309490 3997438 1689373 2446390 3560233 6304758 2361313 4510496 2329148 1872427 3056268 2101099 5100440 1715004 2083940 5056710 1224267 1775294 2287189 1953993 3900384 4542128 4283068 2946575 2586526 1584555 1702254 2763050 6769368 2205040 5155997 1456448 3609285 2443384 1603719 L-Methionine S-oxide 147937.2 293004.8 203591.3 218743.6 335036.5 412147.2 362090.6 266944.2 283123.6 157873.2 227308.5 185988.6 72919.78 316713.3 509570.9 573564.6 544072.8 601349.9 257400.4 257388.4 109619.7 138896.9 125775.3 353484.2 251873.7 597413.1 441862.5 237562.3 243930.3 255089.1 215743.1 126693.3 298804.2 405093.7 321219.6 1004899 390977.8 497321 181541.4 215602.8 279094.7 267759.4 278980.5 399298.2 484414.5 515097.1 491817.6 503724.8 225672.5 203852.4 232923.6 224691.9 322148.8 294630.2 468741.5 447047.2 598404.5 408332.5 Indole 249140.3 223898.8 201163.2 171893.3 235229.4 256371.9 137244.5 154226 169469 558133.4 495044.2 524750.4 384231.2 245303.3 270282.3 280707.7 231400.2 267799.1 416673.2 415390.8 263559.4 224902.5 334049 221183 194032 246433.3 181261.4 272252.2 521781.7 602016.1 583162.8 763260.4 855707.4 267472.4 688922.8 670476.6 367440.7 556251.7 469898.2 642696.2 795448.6 738052.7 593179.4 542660.7 364134.5 509158.7 576714.9 593423.2 655489.9 369229.6 569931.1 475829.5 615244.2 331485.8 461688.2 426654.2 565073.2 423702.5 Indole-3-acetate 156135.3 138990.5 128726.6 96331.04 222323.1 221479.5 174193.3 153490.9 171159.8 231109.8 249891.3 271567.2 399454.8 304854.5 417930.4 471968.8 349561.8 331010.4 179025.6 209763.2 211798.3 148406.4 296063.1 266674.2 374822.4 417646.8 465625.6 455685.5 385350.1 224179.4 253466.5 277180.5 303636.6 203081.3 365267.9 415038 480451.4 456706.4 332659 297293.5 292113.6 246483 331528.8 440553.7 372425.8 527305.2 468944.5 520193 307903.5 169950.2 233800.8 496801.7 249909.7 656717.4 360600.6 362351.2 374953.8 315968.8 Indolepyruvate 47219.43 39469.61 46220.75 25853.38 45031.18 59689.2 39153.81 25824.13 29795.9 81127.15 69402.05 93892.94 56154.24 39979.44 66191.38 69239.16 45627.64 61564.23 46208.11 73830.01 31708.13 44603.57 68209.84 20188.64 38287.61 51378.91 50514.68 96261.66 100901.9 129083.5 108564 117993.1 104837.6 70641.41 122874.9 174460.4 104841.1 96091.85 80433.1 103995.2 126064 100294.3 87824.12 129983.8 97446.06 144658.4 126213.2 179695.4 72230.38 68308.19 92357.32 89266.23 93796.13 116546.3 115411.4 79461.85 154430.2 101923.1 Kynurenine 8262.076 12042.75 7757.156 3649.075 10264.26 13180.34 6019.648 2924.285 9818.612 19424.15 25808.71 21682.09 16190.67 8884.374 18053.98 23388.88 15366.53 18699.81 12201.25 20647.17 12659.07 22310.91 18022.08 9633.507 15912.24 12813.26 13203.74 17970.19 21201.49 24072.38 23629.83 30558.96 44920.75 21707.46 19152.34 29746.45 18558.75 35128.27 14683.9 24731.56 30776.81 51557.09 38968.8 28157.9 16057.13 36362.18 31921.1 31270.16 28856.38 19492.64 34585.08 31955.75 39249.4 20753.24 26176.72 31804.81 30272.82 22584.73 Kynurenic acid 48955.39 43581.26 45167.29 26501.8 35501.63 59488.28 34279.39 32085.33 57470.93 36104.54 29140.22 56618.26 28415.84 29423.72 25444.06 42418.2 42615.38 45050.57 21488.44 41488.59 20138.51 55231.63 38703.28 22503.1 24178.91 31140.62 46495.39 25961.77 31494.41 22249.84 29453.59 56171.05 41674.17 24541.3 30760.31 21803.67 38519.08 41439.89 33150.86 48445.08 60283.39 39587.96 70847.49 32682.15 23334.95 28858.6 21624.17 25833.93 60456.91 40011.38 43092.41 12569.61 35015.2 21981.66 48506.81 21094.6 45145.61 45928.28 Anthranilate 1055609 993635.8 1061667 940191.9 1148340 1102720 1095332 785185.8 1005921 835965.3 1162240 810168.6 867289.7 698878.2 661032.1 794326 749703.5 731276.8 494143.7 600353.5 661582.4 853253.7 512892.8 468102.3 497483.7 439311.1 624208.8 280694 1273624 991427.3 1168708 975264 707312.4 688809.9 359626.6 600350.2 581307.5 993720 824605.7 888462.4 904172 1433054 1192385 599167.8 704398.7 877423.5 870401.7 858607.3 1134556 660560.4 569711.1 877809.9 911704.1 1109814 806925.5 411884.2 460918.8 179438.2 g-Oxalo-crotonate 1522174 1841905 1225213 1054166 1675635 1476177 1805821 1120329 1129588 326003.8 360254.6 479408.3 858550.7 568593.1 945238.5 541528.2 717909.7 690793.9 986845.5 557803.7 442065.8 1200796 885678.7 761033.5 496331.5 751074.3 845812.8 944478.1 976180.8 934029.2 527066.2 181437.4 554209.4 555035.7 348647.2 635063.3 539268.8 554500.2 616235.3 743997.1 930616.2 490760 1109389 1065358 1405082 1875628 972682.2 1524950 1013552 727479.9 1421575 1213966 1521709 1726279 3156701 1502365 2662008 2210827 Dopamine 53661.23 56454.43 51690.92 46727.16 71767.97 39828.54 46090.16 37039.76 49938.83 125166.6 83947.28 88272.12 52776.5 45288.86 31959.02 30434.56 39171.21 33116.29 68186.24 64677.82 59806.43 41167.48 54240.75 28615.46 30648.13 33158.4 27078.54 32350.41 97746.75 95813.43 137234.5 117842.1 158387 35997.39 32020.02 36682.6 22997.43 27820.65 87729.62 87911.94 116338.8 93709.32 89956.6 24130.62 34058.63 27040.37 32438.45 30386.04 81280.81 108046.1 89677.66 53125.62 76201.96 22696.16 39182.12 51423.92 38383.3 48340.06 Sphingosine 8419.154 8400.171 7256.667 5325.023 10118.33 13224.97 7250.987 7724.624 9019.522 10985.48 11068.9 8963.163 7574.345 10680.85 12713.43 9091.227 11274.18 10945.33 14266.29 13987.15 7636.539 7159.789 9185.038 8607.931 7880.818 7783.912 11742.31 7863.297 11689.55 14805.6 14611.21 16762.59 18296.33 12538.52 24077.12 15375.89 13813.12 15734.71 14203.54 13697.42 14170.34 20855.85 19369.33 13773.33 14867.56 13729.1 14406.99 22563.92 13816.88 6514.497 12792.86 12427.19 17614.15 11836.03 17110.37 12429.2 17904.08 23848.83 Choline 325097500 330716500 310980400 305608300 308117500 265340800 271661700 253228800 239771000 378442800 373696900 371681400 335202300 274025600 303013200 274921200 293697800 286859600 362747800 383564600 303229100 318313300 314901100 274693700 284891600 242297400 258066500 233071200 439799900 363927600 376603000 356268600 403123800 319208300 419955200 340034300 314394300 386480900 415687400 406884300 384044900 352328700 397659300 323107000 318397700 413626700 359671900 364479200 365335800 325900400 401771900 373658200 324949400 336224200 295864500 369253200 365379700 354702100 Acetylcholine 4851274 5043382 4865208 4683511 2845690 2332432 2763034 2305133 2433505 2661332 2841766 2656398 4706995 1666246 2049369 1781014 2306487 1644146 2347787 2408045 3526616 1921050 3183586 1354235 2154674 1147904 1754147 4580946 3228973 2362204 2789507 2263851 2190600 1280581 1368225 2474020 1072116 1263393 2964189 2252055 2269323 2988469 2538329 3088733 1654123 1859512 1935469 3333671 1477335 2189027 2595781 3980256 2010790 4100658 830371.8 2138603 772332 918321.7 L-Carnitine 124586500 134822500 130514700 123475400 112205800 88172920 97973480 119285100 113052200 63996840 84203260 77861430 74816500 72936220 72924440 58142750 68439330 65166900 74198680 66065080 71974740 62524540 58272040 57623780 69449860 67032850 56022540 61116880 45718380 55001500 56907520 62205320 70986970 66531790 61905370 75916660 65630710 60440320 74694620 60429420 66806850 58677740 45355810 85202740 70371260 76813580 79101660 85660940 69236170 68761060 71417830 76596310 67530700 72559210 59625570 59919570 72520450 50801140 Propanoyl-carnitine 2094525 2806176 2463728 1725022 1395791 2026841 1500562 1623647 1267767 2365794 2781698 3278523 2320543 1564788 1924974 3307624 2556039 1710706 2089779 2392237 1818377 1778532 2494521 1838742 2120784 2048203 1552789 2630425 2474823 2736679 2956397 2680958 3075294 2409120 4391043 1630763 2085618 1690363 2550761 1675046 2026464 2493290 2592648 2579024 2163450 2976170 2444043 2319225 2497455 2698316 2387701 2740966 2120705 3767898 3109884 1633150 2468584 2418284 Hydroxypropionylcarnitine 42790.67 41235.8 40522.71 30544.13 36927.41 35961.55 45841.68 39410.26 42418.5 56109.86 51903.26 66425.3 44675.41 54362.21 64510.36 46285.39 54489.03 54329.18 54222.34 53569.25 52623.53 53114.24 44835.35 66277.12 54438.42 64497.25 69323.1 26711.92 44245.86 43234.9 67314.3 61588.75 63805.39 58505.46 67060.55 46950.8 78924.77 58795.12 47370.73 50177.18 60163.64 62857.08 78460.71 35673.22 54491.98 138674.5 65469.93 34974.82 68033.53 61458.87 59754.75 49831.97 49552.49 43677.21 95650.96 54917.93 56103.44 63219.22 Methylmalonylcarnitine 218828.3 182985.9 231477.4 114031.4 173631.8 205986.9 229737.1 154629.3 103640.7 380387 302105.7 366688.7 252050.3 163028.1 158497.5 191967.1 188738.1 201080.1 152831.6 295027.2 222044.4 218071.3 282785.5 223906.3 215438.5 138186.3 176536.2 178490 212597.3 300428.5 307033.5 331578.3 426059.2 294232.7 176837.6 236308.2 162258 201169.2 329355.5 381304.8 424853.3 318642.7 380502.8 344876.8 133022.9 145796 290665.2 300218.7 185573.2 266590.8 466969.8 449846.9 350941.7 428026.7 177624.1 109230.4 174620.2 50129.29 Butyrylcarnitine 2779890 2828277 3470016 2687384 1465634 1696789 2083807 2505968 2241073 1103556 1354736 1426332 2197885 1349598 1430479 1173815 2047258 1306276 883402.1 1053612 1689190 763413.8 1643694 1541893 1835508 1419404 1371955 2387404 1369631 794461 1299262 1207943 1482709 1123651 1408834 957314.6 1034846 910592.5 1479074 958585.3 1052520 1222270 1021783 1091229 1200018 1155656 1274481 1601510 943229.7 1252781 875341.3 1293653 1017156 1394174 1114555 848799.2 770628.3 1055268 Isovalerylcarnitine 1918897 1376554 1776596 1330905 731806.9 857641.2 1188316 851859.2 685204.7 1544885 1594305 1861351 3970173 845216 1508834 1737225 1761527 684554.9 1302906 1330783 1924680 807107.2 1218146 666968.2 965109.8 422878.9 713139 3908667 5731384 1824061 4634974 2655444 2610856 2250379 3727711 1028304 1025542 1353023 3881095 2099114 2301777 1991622 1398756 2225146 4537092 3370351 2548798 4791976 1650380 2697900 2717296 4202617 1203823 5533292 1143801 1899589 746780 1017732 Hydroxyisovaleroyl carnitine 45781.99 45250.01 40249.46 39994.47 33920.87 34215.59 27874.24 37110.34 30153.98 39127.88 50263.82 60526.64 36611.77 26238.52 28949.22 26309.74 31625.57 28940.81 39471.3 39103.31 37757.83 41248.22 42960.5 32811.57 31994.73 33668.27 31611.55 34849.04 32562.64 36371.04 31971.63 46329.91 49710.45 29505.5 36105.56 45281.58 32050.85 40184.71 29437.2 37460.14 31264.2 45557.39 47019.77 48856.86 24141.69 36370.25 38052.45 47563.31 46770.47 37210.54 40277.28 37441.19 42103.2 27466.72 39378.42 17129.94 29609.81 23962.83 Hexanoylcarnitine 988119 882553.2 1175676 816600.7 459748.4 696847.6 761226.8 701139.7 730757 765817.9 619015.1 741957.8 687539.9 472441.2 580198.8 704116.1 771209.8 636871.4 403071.2 487621.4 568839.8 401564.8 563248.4 583434.8 870228.7 710944 685410.8 831290.8 464461.1 436355.3 561355.1 676288.1 755858.5 381116.5 933973 490688.9 463575.9 446197 468419.7 384088.5 329916 797453.2 890135.8 467711.6 387835.8 445743.9 432575.2 406885 623128.3 452929.7 241784.6 344844.4 496513.6 370699.2 604732.8 308080.9 506231.3 483496 Octenoylcarnitine 62693.79 37330.27 64753.08 46368.98 38424.41 45306.56 29191.41 33760.74 32212.58 63008.21 66237.98 47865.61 39751.14 30639.85 30560.16 59461.18 39975.96 45747.72 45631.34 37191.11 45381.64 29763.13 37163.28 37510.81 36714.72 49258.15 49321.32 45509.5 40775.92 38963.48 49273.78 74400.44 60995.98 45400.54 53557.67 52200.04 44733.26 58070.13 46866.89 54746.69 38145.3 68976.16 78932.77 56227.71 31369.82 45278.97 50239.86 48039.05 45918.04 24200.86 27603.46 21005.22 56793.9 34585.37 38637.98 17473.11 61110.3 54759.79 Octanoylcarnitine 260123.7 141685.3 306444.1 219066.2 95305.97 211802 194716.9 193159.7 210454.3 213993.4 182575 196416.3 211386.1 111330 97801 257601.7 210489.8 204032.4 75452.5 150223 173415.5 147682.1 177566.7 178067.6 321213.2 237684.5 285231.9 414480 147510.9 117110.4 167632.6 179705 206918.8 105785.6 265341.7 163026.8 154383.1 179592.9 132656.8 132477.5 102068.9 233291.3 247618.6 154786 103688.4 147995.7 164898.7 154073.8 197411.1 129760.3 71776.02 91891.98 135029.7 96145.5 157225.5 80177.95 179620.2 126566.8 Hydroxyoctanoyl carnitine 162386.4 128440.1 150863.8 107703.6 107697.5 160402.4 106057.9 96703.34 97507.27 258871 215524.7 186804.7 196767 159699.7 249225 199156.7 176266.9 239192.2 191183.9 182792.1 192238.5 220700.3 234179 141415.2 206818 226669.4 194651.7 231830.9 102017.3 135223.6 128991.1 173053.5 218406.5 114869.2 209265.6 177004.8 119108.5 134779.3 124419.1 144414.5 125070.3 255058 300934.4 186687.9 125006.2 184174.4 157344.9 137317.6 230678 114822.9 123735.1 132373 252826.3 144009.4 290769.3 137994.2 221243.3 214641 Hydroxynonanoyl carnitine 29457.59 20879.21 26724.88 35157.46 25827.27 28788.22 50018.22 40466.58 28815.32 94995.03 57759.73 68798.53 23866.62 26511.25 66099.73 68720.54 46325.34 89010.79 45864.42 60922.86 31103.3 30674.96 14613.14 45492.03 51304.21 42774.75 41705 77781.21 162467.9 30550.72 25177.08 34307.75 55329.06 33620.14 75404.76 91032.4 25037.97 133521.2 32944.63 47089.97 24174.86 28569.29 39459.52 107698.4 26420.71 66172.54 76042.31 57613.32 61424.29 33278.91 35239.12 21692.83 65105.83 46607.46 94713.97 102397.8 152534.6 105100.5 Decanoylcarnitine 118998.2 66227.45 147209.7 102928.2 35366.42 128701.4 100390.2 54701.35 71458.28 143409 123862.1 129545.6 130536.8 84050.57 60797.43 146033.5 94038.68 115280.1 26990.07 103274.6 126989.8 88489.85 117255.4 88740.88 182013.2 157660.6 179776.9 225131.2 98622.41 68676.84 139974.2 114818.7 115328.6 89689.48 153943.5 112989.7 90296.69 129206.7 88258.34 74752.78 36809.59 117091.5 112869.1 79740.63 70098.62 60762.62 94791.25 89910.13 106198.5 60297.19 27506.1 52233.76 52968.86 57784.93 93736.16 33244.44 65432.36 79500.02 Hydroxydecanoyl carnitine 66744.99 68895.16 40646.48 33148.96 79742.36 97014.76 50734.27 60165.04 74949.73 134358.8 133775.8 141789.8 94781.16 57618.47 99701.91 113136.8 73927.05 86997.39 104777.8 98219.75 97930.96 130474.5 105733.4 84659.29 122792.5 96519.57 127352.1 106546.3 57130.97 98745.13 74598.05 100912.6 137789.1 57489.18 122173.5 117272 55175.93 114923.6 75677.78 122371.5 115902.3 146573.6 235418.5 110295.7 64862.7 99533.13 116755.5 88728.41 190032.2 80261.11 94382.8 71193.71 192027.8 81554.07 176352.3 73876.47 129132.1 114206.6 Dodecanoylcarnitine 178128 84632.24 224450.4 150543.9 51591.59 199551.4 119740.5 134697 137979.7 377032.8 234528.1 312558.4 239735.6 167598.5 175069.2 229002.5 186369 237148.6 121558.4 215646.8 196431.6 175848.3 183623.4 182619.1 288927.7 204585.1 239183.4 291334.8 207588.4 129115.5 280691.9 289806.5 311859.2 118328.3 398086.2 198893.2 157407.5 265930 215633.5 212999.2 124316.7 266965 300140 185973.9 131032 106114.6 211759 198955.3 267751.6 145800.2 78300.66 108959.6 115093.9 115084.2 174073.4 79178.69 160088.2 160991.3 Hydroxydodecanoyl carnitine 47723.2 52090.76 46730.03 32036.2 74346.01 75623.1 48953.45 49231.95 55110.91 117232.6 135573.5 94817.2 99399.15 90966.52 104980.5 116246.6 73534.53 88372.44 65759.57 74343.89 104086 148402.7 118142.1 58823.95 88612.16 96018.35 130380.4 106949.3 52236.95 78838.29 71306.22 77557.91 88239.04 42185.93 118264.1 95636.49 62010.77 101264.7 55624.29 105225.1 84404.41 91390.04 176128.4 94994.71 96868.4 99198.77 137496 82530.31 133906.7 51816.53 91251.47 85295.73 113723.4 77292.85 174322.4 63045.7 121260.3 195690.2 Hydroxytetradecanoyl carnitine 40079.38 58736.26 43314.55 45810.71 88808.59 83907.76 41199.4 41351.48 71777.09 111218.5 144791 133195 78158.88 82111.38 153620 116005.9 93392.87 114287.6 102132.5 78201.55 78996.43 135378.5 120953.9 104466 132133.7 114014.4 129194.1 193997.3 84654.47 88248.28 82723.3 83561.68 123601.5 76445.3 170808.8 122822 82909.78 108108.8 86424.73 128259.4 67763.1 131541.8 207771.8 175466.7 111841.7 124153.1 145521 151515.1 187697.8 71043.69 108261.7 103333.9 116916.3 103093 186285 84290.02 132955.4 148340.3 Hexadecadienoylcarnitine 82118.4 34077.71 169395.3 83013.8 25963.78 95373.94 83157.02 62025.22 53208.02 251700.3 197972.1 152070.2 188367.8 69919.55 37850.31 113178.6 60666.17 143941.5 12592.75 101299.9 136232.6 82336.52 215360.6 72222.79 217492 161334.3 231329 175065.4 148826.2 63894.58 224478 343623.4 209427.4 76728.02 164432 94716.53 95790.09 95493.02 80074.96 74319.49 50112.61 279317.3 180343.4 90008.93 45773.58 47395.48 106010.5 67138.35 117984.5 59218.45 14633.16 31670.27 39507.89 36199.38 42184.49 14154.23 28899.25 45220.8 Hydroxyhexadecanoyl carnitine 65208.49 134046.9 54818.75 33213.72 170173.6 95639.4 96652.51 49275.09 118790.5 182161.3 196466.7 182363 145865.5 96356.15 210788.7 225219.5 97106.51 215317.2 161082 126229 104142.1 201961.1 279263.3 170968.4 263880.7 266347.2 360569.6 355820.5 92581.29 115198 134921 133910.5 173845.4 67057.95 191327.7 192138.2 146512.2 237000.6 85409.16 126068.3 170116.1 143566.1 262814 229870.8 161488.1 169258.2 250071.7 227867.2 260203.5 88876.3 171367.5 131381.6 177634 198770.5 277075.2 148334.4 203137.9 271759.7 Acetylcarnitine 105159200 74538120 124635200 115090100 64504600 75846040 81557260 86690840 71317240 84866360 80388790 91102090 75662070 73001620 63031080 70746650 80100450 87848820 62652730 65192600 81925020 89104300 108306500 101265000 108514800 86547620 96847260 123994500 52925400 67224810 87429500 76433340 85875250 62412930 97664640 47702190 60478250 55940010 62562830 66703310 63415300 96617220 86984900 69475800 45286120 51715870 60509860 63791250 75886270 66538300 65327140 67944760 90751580 62353040 92299910 53036180 61429740 103425200 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name CmpdID parent medRt L-alanine C00041 90.055 0.6520 L-arginine C00062 175.119 0.6259 L-asparagine C00152 133.061 0.6530 L-aspartate C00049 134.045 0.6522 L-cysteine C00097 122.027 0.6709 L-glutamate C00025 148.060 0.6521 L-glutamine C00064 147.076 0.6587 glycine C00037 76.039 0.6518 L-histidine C00135 156.077 0.6031 L-leucine C00123 132.102 0.6847 L-isoleucine C00407 132.102 0.9923 L-lysine C00047 147.113 0.6000 L-methionine C00073 150.058 0.6833 L-phenylalanine C00079 166.086 1.4749 L-proline C00148 116.070 0.6750 L-serine C00065 106.050 0.6489 L-threonine C00188 120.065 0.6563 L-tryptophan C00078 205.097 1.7265 L-tyrosine C00082 182.081 0.6831 L-valine C00183 118.086 0.6776 L-cystine C00491 241.030 0.6525 AMP C00020 348.070 0.6770 Adenosine C00212 268.103 0.6803 Adenine C00147 136.062 0.6836 Guanine C00242 152.055 0.6821 CMP C00055 324.058 0.6677 Cytidine C00475 244.092 0.6714 Cytosine C00380 112.050 0.6800 UDP C00015 405.008 0.8222 Inosine C00294 269.087 0.6830 Hypoxanthine C00262 137.046 0.6830 Allantoate C00499 177.061 0.6107 5-Hydroxyisourate C11821 185.032 0.6465 Nicotinamide C00153 123.055 0.6794 Nicotinic acid C00253 124.040 0.5891 Glutathione C00051 308.090 0.6828 Glutathione disulfide C00127 613.158 0.6813 5-Oxoproline C01879 130.050 0.6550 S-Glutathionyl-L-cysteine C05526 427.094 0.6529 Cys-Gly C01419 179.048 0.6805 gamma-L-Glutamyl-L-cysteine C00669 251.069 0.6846 gamma-L-Glutamyl-D-alanine C03738 219.097 0.6817 gamma-Glutamyl-gamma-aminobutyrate C15767 233.113 0.6794 (5-L-Glutamyl)-L-glutamine C05283 276.118 0.6634 Cystathionine C00542 223.074 0.6540 Dimethylglycine C01026 104.070 0.6624 Phosphoserine C02532 186.016 0.6526 Ornithine C01602 133.097 0.5983 L-Citrulline C00327 176.103 0.6517 Argininosuccinate C03406 291.129 0.6483 5-Methylthioadenosine C00170 298.096 1.7159 Putrescine C00134 89.107 0.5983 Spermidine C00315 146.165 0.5933 N1-Acetylspermidine C00612 188.176 0.6173 N-acetyl-D-glucosamine C00140 222.097 0.6804 CMP-N-acetylneuraminate C00128 615.153 0.6822 Asymmetric dimethyl arginine C03626 203.150 0.6470 Carnosine C00386 227.114 0.6051 Phosphocreatine C02305 212.042 0.7197 Creatine C00300 132.077 0.6648 Creatinine C00791 114.066 0.6548 N-Acetyl-L-ornithine C00437 175.108 0.6780 Guanidinoacetate C00581 118.061 0.6516 trans-4-Hydroxy-L-proline C01157 132.065 0.6524 Pantothenol C00864 220.117 0.6947 Pantetheine C00831 279.136 1.7432 Pantetheine 4--phosphate C01134 359.103 1.7034 Hypotaurine C00519 110.027 0.6546 L-Methionine S-oxide C02989 166.053 0.6547 Indole C00463 118.065 1.7334 Indole-3-acetate C00954 176.073 1.7227 Indolepyruvate C00331 204.063 0.8737 Kynurenine C00328 209.092 1.4552 Kynurenic acid C01717 190.050 1.9176 Anthranilate C00108 138.055 0.6749 g-Oxalo-crotonate C03453 159.028 0.6845 Dopamine C03758 154.086 1.7686 Sphingosine C00319 300.289 2.6935 Choline C00114 104.107 0.6462 Acetylcholine C01996 146.117 0.6627 L-Carnitine C00318 162.112 0.6514 Propanoyl-carnitine HMDB0062514 218.138 0.6840 Hydroxypropionylcarnitine HMDB0013125 234.133 1.7459 Methylmalonylcarnitine HMDB0013133 262.128 0.6811 Butyrylcarnitine HMDB0002013 232.154 1.7224 Isovalerylcarnitine HMDB0000688 246.169 1.7489 Hydroxyisovaleroyl carnitine HMDB0062555 262.164 1.0895 Hexanoylcarnitine HMDB0000705 260.185 1.7725 Octenoylcarnitine HMDB0013324 286.200 1.8042 Octanoylcarnitine HMDB0000791 288.216 1.8258 Hydroxyoctanoyl carnitine HMDB0061634 304.211 1.7708 Hydroxynonanoyl carnitine HMDB0061635 318.227 1.8059 Decanoylcarnitine HMDB0000651 316.248 1.8888 Hydroxydecanoyl carnitine HMDB0061636 332.242 1.8255 Dodecanoylcarnitine HMDB0002250 344.279 1.9496 Hydroxydodecanoyl carnitine HMDB0061638 360.274 1.8813 Hydroxytetradecanoyl carnitine HMDB0061640 388.305 1.9442 Hexadecadienoylcarnitine HMDB0013334 396.310 1.9875 Hydroxyhexadecanoyl carnitine HMDB0061642 416.336 2.0058 Acetylcarnitine HMDB0000201 204.123 0.6815 METABOLITES_END #END