#METABOLOMICS WORKBENCH micaelaroy_20211227_132513_mwtab.txt DATATRACK_ID:3010 STUDY_ID:ST002034 ANALYSIS_ID:AN003307 PROJECT_ID:PR001288 VERSION 1 CREATED_ON January 3, 2022, 7:56 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 (Poststool) 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=AM2-1 SUBJECT_SAMPLE_FACTORS - 2 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM2-2 SUBJECT_SAMPLE_FACTORS - 3 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM2-3 SUBJECT_SAMPLE_FACTORS - 4 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM2-4 SUBJECT_SAMPLE_FACTORS - 6 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM2-5 SUBJECT_SAMPLE_FACTORS - 7 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM2-6 SUBJECT_SAMPLE_FACTORS - 8 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM2-7 SUBJECT_SAMPLE_FACTORS - 9 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM2-8 SUBJECT_SAMPLE_FACTORS - 10 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM2-9 SUBJECT_SAMPLE_FACTORS - 11 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-10 SUBJECT_SAMPLE_FACTORS - 13 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-11 SUBJECT_SAMPLE_FACTORS - 14 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-12 SUBJECT_SAMPLE_FACTORS - 15 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-13 SUBJECT_SAMPLE_FACTORS - 16 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-14 SUBJECT_SAMPLE_FACTORS - 17 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-15 SUBJECT_SAMPLE_FACTORS - 18 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-16 SUBJECT_SAMPLE_FACTORS - 19 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-17 SUBJECT_SAMPLE_FACTORS - 20 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-18 SUBJECT_SAMPLE_FACTORS - 21 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-19 SUBJECT_SAMPLE_FACTORS - 22 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-20 SUBJECT_SAMPLE_FACTORS - 23 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-21 SUBJECT_SAMPLE_FACTORS - 24 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-22 SUBJECT_SAMPLE_FACTORS - 25 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-23 SUBJECT_SAMPLE_FACTORS - 26 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-24 SUBJECT_SAMPLE_FACTORS - 27 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-25 SUBJECT_SAMPLE_FACTORS - 28 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-26 SUBJECT_SAMPLE_FACTORS - 29 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-27 SUBJECT_SAMPLE_FACTORS - 30 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-28 SUBJECT_SAMPLE_FACTORS - 31 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-29 SUBJECT_SAMPLE_FACTORS - 32 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-30 SUBJECT_SAMPLE_FACTORS - 33 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-31 SUBJECT_SAMPLE_FACTORS - 34 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-32 SUBJECT_SAMPLE_FACTORS - 35 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-33 SUBJECT_SAMPLE_FACTORS - 36 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-34 SUBJECT_SAMPLE_FACTORS - 37 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-35 SUBJECT_SAMPLE_FACTORS - 38 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-36 SUBJECT_SAMPLE_FACTORS - 39 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-37 SUBJECT_SAMPLE_FACTORS - 40 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-38 SUBJECT_SAMPLE_FACTORS - 41 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-39 SUBJECT_SAMPLE_FACTORS - 42 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-40 SUBJECT_SAMPLE_FACTORS - 43 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-41 SUBJECT_SAMPLE_FACTORS - 44 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-42 SUBJECT_SAMPLE_FACTORS - 45 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-43 SUBJECT_SAMPLE_FACTORS - 46 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-44 SUBJECT_SAMPLE_FACTORS - 47 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-45 SUBJECT_SAMPLE_FACTORS - 48 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-46 SUBJECT_SAMPLE_FACTORS - 49 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-47 SUBJECT_SAMPLE_FACTORS - 50 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-48 SUBJECT_SAMPLE_FACTORS - 51 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-49 SUBJECT_SAMPLE_FACTORS - 52 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-50 SUBJECT_SAMPLE_FACTORS - 53 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-51 SUBJECT_SAMPLE_FACTORS - 54 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-52 SUBJECT_SAMPLE_FACTORS - 55 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-53 SUBJECT_SAMPLE_FACTORS - 56 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-54 SUBJECT_SAMPLE_FACTORS - 57 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-55 SUBJECT_SAMPLE_FACTORS - 58 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-56 SUBJECT_SAMPLE_FACTORS - 59 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-57 SUBJECT_SAMPLE_FACTORS - 60 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-58 #COLLECTION CO:COLLECTION_SUMMARY Tissues, including brain, colon, duodenum, heart, kidney, liver, spleen and CO:COLLECTION_SUMMARY stool (pre- or post-irradiation/iron infusion) were weighted and all the CO:COLLECTION_SUMMARY biological samples were stored at -80°C until further processing. CO:SAMPLE_TYPE Feces #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 Stool 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 48079600 54584040 97583300 46754050 0 101040200 63744190 117290900 140160500 53780290 56692530 88229510 107465600 100866600 57868860 70957960 46396160 75137310 74047740 56907070 69580400 79599010 47090370 71751180 51778540 56659530 54798170 33298700 57407600 45907860 53035920 114442400 56313010 46673500 84527850 48158190 110971300 40747950 32915710 29305080 83047690 57620400 60436660 42204400 69540520 66507330 63857780 104978200 53467580 50648320 68376860 53610720 105052500 53674460 93627900 51042230 51671190 47579230 L-arginine 899293.8 643279.2 1250054 795878 537126.6 606408.6 508893.7 946202 614131.8 786238 550728.1 3261604 476223.5 270489.8 2911117 5559536 305916.2 4463642 4225932 5710416 6533166 1339092 7806828 481619.4 5492114 2253957 1228349 257796.1 437064 503425.8 446006.9 3097340 482129.9 1942420 218637 860156.7 362331.8 1262595 425048.9 610461.1 412261.9 1103360 916487.2 2286568 1680664 5519170 4710078 355958.9 3450747 4215726 5600720 2024934 4164332 672882.2 363147.3 279410.2 212132 283680.5 L-glutamate 138596300 138274900 84774820 115812700 0 95325980 224357300 213694100 251950300 72634020 183620600 82684410 134597500 161817100 59521140 52111060 88877420 62743580 76792440 69188740 73121780 60838480 64228300 161979600 45741220 37849340 34015420 213126600 46255440 46287260 67134060 34427340 135794600 38556440 290267600 253451100 179129000 201118900 104625900 45012900 78294000 32536030 76033020 59049140 46305800 35881430 41008500 126471200 49921830 61285150 43208910 52032020 53459600 244083200 297118300 222931700 25574830 264839400 glycine 1714755 1787045 3579372 1471026 0 2817430 2702434 1823190 2389115 2349985 2481469 4092497 3509523 1869923 4035715 4154575 1870866 4953840 5173474 3779105 3681579 2375883 3769547 2008825 3212407 2379734 2190335 2218468 3987893 2203290 2237247 3258625 2217190 2748614 2803419 2477745 1770971 1829215 2112051 2549951 3279428 3270907 3094759 2577819 2704933 3260850 3418544 2656767 3262532 2640525 2142552 2516667 4979187 2259085 3399260 1965091 1650420 2175798 L-histidine 2050968 810005.8 1950050 998512.2 0 1449191 1273013 2205187 1799704 790275 849765.5 851161.4 695222.9 628028.8 2142110 2212512 673549.6 2165311 935116.5 1217040 1819617 437631.8 2991778 796223.5 1664538 1659189 836949.8 762713.3 968554.8 621051.3 733377.9 1643331 997528 1029917 828243.3 881000.2 906094.2 1004770 1070351 608963.8 691292.6 1159378 1061562 1000981 1435996 1508812 1739859 759017.8 1003468 797020.3 2522808 1036149 4168484 1066592 656654.8 601089.7 507562 645506.8 L-lysine 11734430 7212334 6169554 10920510 0 5234354 9597847 20836040 29261560 26763120 13525440 27598000 22965150 19464610 12680120 11875080 6389958 14494910 21927540 16849980 21356700 13103020 17584540 25569970 14086370 10401970 11409120 17783310 6404510 8561803 12013160 10309700 15925420 8818048 13552210 12900840 13678750 12687820 14929200 5134080 11901780 7455188 8230302 7442254 10933540 8527367 8755480 24813830 15219920 16254900 13945740 10999400 22293640 19627910 21868640 20452900 5955520 9640105 L-methionine 4678341 4124875 3461505 4646074 0 2288462 2794543 7232190 9793311 5408908 6046378 5748428 12786850 8122622 2947929 3932743 2091300 6234768 6966620 4471468 4673136 5783218 4596664 5856116 2727492 3624041 3186724 3939793 2986343 3318027 3572478 5640458 4785891 4084216 6743570 5477920 5301326 2975604 3166712 2953421 5659204 2259432 5177090 3422953 3245862 3552913 4309671 9799064 3954651 4587362 13018520 4214484 6363578 4216832 7042792 3900638 1262884 2722968 L-tryptophan 5499462 3099990 6296010 5172028 0 4894726 3618888 7691944 5898076 2880214 2523772 4527586 5789546 1197827 6806352 4939858 919628.8 8778577 4387736 4632248 7092734 3411431 6859358 3023439 1984869 2957350 2014088 1593575 3066665 3406448 3101353 7608418 5721784 3849905 5326066 4286506 3773717 3579709 2880941 2608414 4051995 3935167 5977272 3020316 2042542 5461680 6220810 4120247 5462592 5539794 16450440 5109380 17738600 3813339 4521722 2107173 613179.8 2253370 AMP 447575.1 115175.2 128022.6 115216.6 0 213116.3 175623.8 336315 184936.2 105789.6 91260.94 128818.5 61785.75 56760.36 77871.22 26596.95 28737.39 153095.8 264374.8 101720.1 232430.2 35363.94 61868.92 55144.44 64159.61 18370.92 24944.32 33639.27 117461.4 149624.3 96924.01 183837.9 180732.3 52450.38 93553.93 156534.4 78357.66 202231.7 136272.2 112459.4 139634.3 146595.3 65732.05 68350.32 37472.05 102993.1 34602.2 133090.2 142325 108967.2 375674 52935.42 153691.4 63243.89 205545.4 77424.01 13575.61 81308.76 Adenosine 5155783 4259882 1180889 1309562 0 1794792 3327778 1069718 1119374 1734357 1618936 4809580 1394818 1812910 2906259 2173932 839359 4509851 3812642 2701698 5983964 4478112 2209856 1840207 5115036 3025279 2752736 2491698 1101542 4584728 4648300 2657387 2653884 2905331 2060904 2615572 1812430 2531698 1924080 2104926 6237406 2155541 4638519 4567536 2342626 2290649 4510570 5499668 3064739 2804641 7051886 3987273 2006816 1726118 2419900 1411072 604401.9 1392899 Guanine 23638870 38862360 24578520 12350330 0 20713220 30083960 15366360 18425510 17675140 13356930 27904770 9818336 9864537 38940310 38971340 8109748 48139680 33042590 34663480 56746180 29487650 29477670 19326310 49455760 30345620 40024190 12713560 10742730 24935780 28667050 24340220 18011610 48429670 5856342 14511520 17744880 23532430 19246060 24644520 56423560 21521900 70571850 41978470 36162520 36492620 36720440 27866830 34608660 29116970 43014190 34269000 24768720 9752707 9612407 5593548 4362882 2556855 Cytidine 4326246 3757023 3726118 1709158 0 1588008 3506895 1395844 899411.2 858982 833430.7 838384.8 828128.7 1020806 3440411 2338397 730517 2365786 991148.4 1795313 1574634 896690.3 1827744 1112969 3048869 1065919 1618862 1481172 1133656 2073799 1609805 1940671 1264894 2939671 723495.7 1424023 1172764 1435590 1709265 3584149 1361930 2230475 3061776 2156821 1920452 2723256 3077807 1130635 1689566 1097836 1640415 1544754 1531822 755522.8 1319637 742518.8 245429.6 384423.8 Cytosine 6141678 7180612 9588866 3869873 0 12322600 12652350 9300073 13429530 3944108 5270936 4946274 3406051 4809402 4487890 2270370 1278461 12385000 2140838 4293898 3258985 2115039 3531301 4006255 6782308 3392257 2699363 6892904 4427072 6956400 8971220 2701881 4348038 5033375 2306075 2192159 7255816 1316994 5565289 2475928 14105480 2795057 8824836 5454226 4054462 4567744 5861522 4511262 3980738 2651540 3430849 4108042 3597694 911639.2 6715580 1923634 3739298 565005.3 5-Hydroxyisourate 181131.4 260136.9 288369.2 148004.2 0 217406.2 258779.2 439141.6 298330.3 110607.7 158147.6 120207.5 152379.4 97370.49 181608.6 307987.5 75861.56 185694.7 180430.1 75731.78 135608.6 91472.53 158928.2 125440.2 89421.84 78409.51 43059.92 157221.2 103156.1 159058.9 136919.7 170281.5 191284.2 118309.7 143407.1 141357.5 395606.9 303761.8 165266 81860.34 135295.4 205414.1 124382.7 109037.1 103894.8 144298.2 193369.5 114284.2 139025.8 77400.62 276117.3 60228.17 287007.8 194208.6 123742.4 152791.4 43468.12 91470.48 Urate 60426.98 88500.63 344010.7 26626.91 0 129962.5 120214.3 254866.6 121633.9 158335.9 23596.27 756204.1 397223.3 583332.8 450614.2 520073.2 239612.5 444389.5 1039080 440307.9 287695.7 191194.7 197152 107652.1 344239.5 286710.3 207793.2 425008.2 2053176 172994.6 190579.3 1000357 33934.04 425392.5 83588.13 22453.93 204288 32497.17 26580.05 282656.8 90307.78 535539.6 289250.3 479140.7 445911.3 215921 272119.6 228449.8 443380 485977.1 1048225 253397.4 291314.8 28067.83 97674.1 114797.6 170282.2 117574.5 5'-Phosphoribosyl-N-formylglycinamide 157371.8 74828.5 32649.65 73644.59 0 54901.72 101773.6 91056.69 133574.9 80443.87 118278 102109.6 75400.15 97042.66 39633.46 41902.72 77862.65 13762.48 50026.72 24263.04 31464.11 64779.05 22998.29 108282.4 45708 23875.65 25385.33 88928.21 14226.72 54567.8 60642.08 51109.18 124830.9 40412.08 13316.57 103601.6 107776.8 140680.8 97056.66 32623.85 63962.82 35625.49 29881.31 62682.62 46362.5 49744.05 27113.74 68809.7 48307.75 56470.26 81971.59 28539.97 28424.39 121057.1 79554.8 44661.01 31149.16 50748.17 5-6-Dihydrothymine 294565.7 262951.2 250216.5 170469.1 0 267666.2 239966.8 357852.7 291134.9 172561.8 208762.8 229737.6 158765.6 356135.2 293469.9 334527.1 129597 200961 199277.4 274999.2 250490 176214.4 283931.5 239233.5 255645.9 200079.8 247314.8 174300 153617.6 108245.8 160468 319965.7 190965.6 226848.6 135432 180750.3 204800.5 276026.4 181061.9 144399.1 205615.4 151247.2 192848.8 227146.1 211103.3 236689 257120.2 109317.8 281544.4 241700.2 2344377 212287.9 426080.5 182940.1 239073.4 222532.7 140077.6 201766.7 Pyridoxal 8259078 6792456 4828080 4363392 0 6447598 8188004 4571752 6674884 6705308 6588518 7146560 5346714 5872698 4873152 5034862 5662122 4318346 5935134 6140170 5526522 6117894 5195840 5859284 6709978 4701704 6071792 5533728 4587985 6379658 7272080 6944032 5753328 7135682 2241265 5443077 6911394 5745848 4740118 3350737 7183306 4416768 6238842 6583514 6535448 5982928 5692022 6918576 5465493 5486582 5407688 7251782 5665632 7091658 5725356 5307164 4940702 4418038 Nicotinamide 4921424 2607561 853344.8 2687264 0 891929 2358786 5787502 9564711 2974920 2788531 2206445 4990189 8628717 1577684 861170.3 1201328 793571.8 1607478 1526341 819334.2 2375978 3179602 4810422 1045254 1279872 511491.5 1997372 2880450 852502.2 1525017 6313762 4150290 825453.2 5471562 5829948 2613147 4774918 2410190 1127809 1510403 785946.4 1113050 926370.4 581089.6 6215404 1765010 4722858 744358.2 1418364 17176320 983634.9 3480222 7324192 5169136 4731298 877201.2 6844382 5-Phosphoribosylamine 7728198 6520166 7682534 3666535 0 5532572 5135800 3200899 3983652 1919403 2520708 2986945 1250840 2022378 5210446 4224304 2008772 3002952 7118362 3441773 2946907 3825321 7527258 1215694 2393962 5038638 4715637 2000152 3685472 4355744 2272943 2852932 863331.3 3720727 369943.7 779198.9 4953608 719560.7 1117745 5851798 2642305 5290740 4011414 2521308 3967049 2434220 3766773 1242759 4908712 6613014 1385239 7525342 4480754 783383.6 1086325 1632701 4314086 843111.8 5-Oxoproline 33891830 34183010 26620390 26895300 0 25853140 53580090 52037000 60511680 16647960 42641360 19020630 33513320 34729920 19115960 16466970 20960750 19756820 18535770 17399730 19537470 14849090 17398330 32672550 12529740 9727394 9049285 45775860 12929880 11808000 16168600 10510560 29690690 10633900 64969720 61182590 46045970 45782430 25650400 12182830 19160750 10535800 19338560 15289750 13159500 10687690 13132440 27074660 14147390 14200300 10824900 12958250 17646400 51503840 65898820 47438640 6384416 59986800 gamma-Glutamyl-Se-methylselenocysteine 335098.3 201379.5 4652.843 251336.1 0 7543.626 72610.94 187948.5 22513.38 0 32161.19 4089.912 19726.66 4915.857 3665.807 0 9420.816 2378.431 2817.958 4062.968 12439.72 4176.685 0 12625.05 2343.868 3300.692 4150.324 19589.48 0 3268.92 4807.866 0 33214.63 1677.096 9905.485 109835.7 11873.21 203857.3 191548.3 2981.407 6319.129 0 0 10639.78 3948.331 1520.609 0 10075.85 0 0 11996.01 4716.631 2962.987 16303.2 14339.75 20850.53 0 21578.2 gamma-L-Glutamyl-D-alanine 3408598 2739520 1420625 2778767 0 1532468 2684535 4302946 4012419 2044297 3848513 2000851 2274581 2943224 824533.3 829917.1 706320.3 989015.8 907414.4 771497 1122570 841113.5 811905.8 2860651 828381.2 500899 396220.2 1895945 678037.9 938716.2 1067861 972973.3 3297470 724632.9 4777830 4343580 1290832 3621745 2879463 681416.8 2311873 970918.8 1515017 830464.8 537118.4 889326.3 684361.2 3727636 1568110 1658709 1248410 986267.7 896208.5 2464332 5890922 1985777 319216.3 2801349 gamma-Glutamyl-gamma-aminobutyrate 2545767 1876067 1129731 2124903 0 936784.9 1378183 2371067 2323072 973608.2 1641014 853744.7 1343231 1017695 856417.1 759961.9 650895.2 990901.4 927027.2 840567.8 1024382 829627.2 838277 1349380 1249600 602782.8 1572117 1020958 379512.5 725900 802147 966174 1953764 685588.9 1808685 2674228 948731 1924299 1418657 487427.3 889947.3 739523.1 1000120 1022439 1678211 1015129 823630.4 1009960 783673.8 893015.9 1811603 769423.8 1075888 1303621 1364831 1447318 623446.9 1309924 (5-L-Glutamyl)-L-glutamine 2749460 2094342 2007125 1456880 0 1857036 2498348 2533891 1734236 1520620 1761685 1279290 1283753 1544064 1832438 1427498 1211550 883244.2 819672.6 1315066 1722122 1128352 1580237 1840320 1757852 1364917 1974007 2087149 770562.2 1298239 994999 1240094 1246129 2294616 1234290 2076347 1828486 1771073 1432008 1272853 1595264 1039298 1484708 1620897 2178713 1340810 1424496 1465771 1409602 1053062 1096789 1498621 1591389 1636742 1120125 1197818 1081594 1369172 Dimethylglycine 23517180 11038910 5638902 8596286 0 4032115 23044920 19669550 13631690 17790590 12494500 12894520 21008170 21257180 6631136 6445248 7391340 6378260 9383580 8199090 8877110 11284670 9354093 15170860 5776948 6346226 9057448 20568990 3804367 5018262 9636559 7229298 11758960 5620040 23749800 18579580 12904300 20256570 16679140 4428026 15042220 5425932 8020542 5675672 7778122 4144519 7285366 15116550 5639766 6534322 10168880 6986238 11313260 15447470 14726750 18954780 4352930 20148400 Phosphoserine 717228.9 745709.2 133194.5 673983.8 0 252605.7 1049085 1134906 1321576 492928.4 1204305 684027.2 983628.8 1147711 282696.4 245157.1 738608.8 207360.7 494688.2 295957.9 194238 340635 441735.2 1216607 145270.2 296129.5 280990.8 1197987 141639.5 204078.2 321029.4 182532.6 1371430 191758.6 973882.2 1817912 1073167 1799542 962536.1 76597.02 561862.3 133107.3 327971.8 240796.2 183987.3 106738.6 202709.7 1143955 204543.2 300610.7 580411 174205 382326.8 2231785 2134882 1508068 199209.4 1172406 5-10-Methenyltetrahydrofolate 165908.7 102656.4 70039.15 78767.38 0 72342.22 125546.2 238205.3 136725.3 6184.988 22017.43 36083.93 55171 45619.14 36981.18 41939.45 5094.355 63990.79 40043.61 63201.08 104229.6 11963.3 5061.024 93716.93 61332.38 8444.169 3920.684 17282.71 59867.42 45363.84 27852.19 93535 69398.79 38465.17 293023 79034.5 39293.85 56048.6 19526.46 53522.69 43332.45 62840.06 52739.97 58824.21 20867.51 34676.83 98656.99 32442.26 42292.16 34707.24 95642.32 12462.53 57139.47 24143.77 139109.4 106454.5 0 51552.25 10-Formyldihydrofolate 99453.68 97353.12 26570.21 63449.82 0 80410.97 130702.7 73002.24 121335.6 74298.38 142537.9 83705.7 40041.3 115264.3 30894.83 12016.09 102478.7 18722.31 23291.28 22213.72 52411.56 26720.69 28156.81 55140.25 40974.43 11078.61 20094.51 171964.8 40286.64 12378.51 37448.46 25665.57 93056.98 30324.2 152239.3 148714.8 108098.1 110248.4 64685.8 23063.27 54149.38 27405.82 26600.72 37274.84 39563.24 15057.06 15601.71 46888.46 0 151657 22144.22 34624.77 36266.74 122048.8 157656.6 118413.9 21799.95 178164.1 10-Formyltetrahydrofolate 156068.2 239799.1 61458.23 96620.29 0 50093.5 430510.2 221659.2 174606.4 41878.91 119559 38158.11 182460.7 158009.1 49549.78 37151.76 125034.3 22919.76 76141.98 33613.8 32282.17 63070.48 28639.46 167365.9 0 34126.54 28144.13 259392.2 57826 25794.78 41155.78 77028.82 136993 52271.06 117132.9 309676.9 80744.34 204838 91286.34 35890.34 99015.15 20349.75 41000.67 27616.66 25884.39 18208.9 32381.09 154760.9 28740.55 22413.09 51439.96 51675.47 26571.63 226573.5 217513.3 147938.3 19667.94 158461.4 Ornithine 1538824 697574.3 443280 845116.3 0 293177.4 769102.7 2326661 2713910 1540710 1438756 1571366 2225526 2223576 831785.2 1077716 592977.2 1317962 1687747 2750695 1791761 558680.2 2404903 1655339 873022.2 738274.4 1021764 1752190 797633.5 486766 816321.2 858364.7 991342 566462.8 1351131 938387.8 1460999 1352054 1467018 341505.5 1450230 773814.2 812578.9 626668.4 807677.7 562722.6 604128.4 1320596 956649.7 920234 712081 600831.1 4003553 822703.1 2209792 1417163 339319.5 864924.5 L-Citrulline 9183564 6020272 5045084 8416644 0 6636458 6359510 15283750 16917130 28754860 19065140 28811760 45931360 25065050 15961760 17779710 13093940 17094280 29881550 30153850 17624380 23983540 27035350 30844570 13918310 14930220 19424810 20597530 7631898 15492250 17723010 12153900 20103730 14629160 33586910 23737070 15710360 11248480 10597160 9795412 26721380 8474020 16997850 18780930 19409550 9023923 11761680 38148930 17869260 21607960 2228062 20284010 31478460 28543320 43575680 21621300 4381534 27166760 Argininosuccinate 889086.9 139461.9 167194.5 102375.6 0 117251.8 321877.5 95406.31 215620.9 129225.9 259618.2 199466.7 133730.2 123574.6 123636.4 117154 137408 133701.9 166119.5 194816.9 162488.9 70429.08 135903.5 141840.6 151103.6 98900.06 122433.8 156913.8 59458.46 92581.21 91690.71 133075.9 87213.66 157456.9 125092.4 100192 136018.7 164085.5 79117.37 87752.41 123603.3 79324.31 140187.2 158122.8 169383.8 148068.6 132559.5 138439 123471 147163.8 198266.5 171246.4 101473.2 127915.2 117668 85710.87 94459.41 0 Putrescine 141560.8 89450.09 177979.8 40939.34 0 181592.6 173293.7 510985.5 265474.9 297609.9 125163.7 180142.6 100665.5 153600.3 1040333 362464.8 51696.94 31816.95 1433170 985216.3 2337148 107258.8 1522002 149102 901393.5 1467144 270679.1 25751.94 19666.62 161193.9 213069.2 554591.9 154299.4 271908.6 28111.59 59191.95 320578.3 89895.71 191920.6 25452.88 151979.5 182926.2 38656.7 171227.3 208374 181199.1 95501.63 203053 492384.7 544118.2 72083.43 259918 1357308 122065.6 145016.1 75910.01 47051.89 27698.71 Spermidine 2546068 1638481 673415.4 2006949 0 894660.8 1433875 2615698 3726693 7330826 3381312 26055630 10393640 5202318 3699103 9615324 4959173 6069592 31205310 13884570 12380320 8602864 9293611 9476637 12477040 5134998 6552686 2378876 681440.2 3879331 2897100 8790184 7252166 5222589 6417860 3597369 3774175 4951888 4043905 1528776 9655041 3203579 6017980 13487700 9550026 10078540 5405516 10525140 12793880 22004000 17321790 5318932 6328370 6405306 5698820 5820100 3152757 6914074 Creatine 3565550 594715.2 28490430 1403142 0 12280770 1119076 218569000 13795360 1197659 962741.7 7067526 2538685 3717380 11335750 28701840 690259.1 4883926 11626870 13371480 7380638 813919 19130720 2184016 25767550 1318193 1913702 3026519 63348610 1909999 752957.2 8130440 984762.3 1521066 47792020 1484695 944649.2 961722.2 1524291 1993587 799988.8 4663984 1629658 2797389 2991129 1373365 5695594 1062605 2399593 2098149 123844400 4335786 21502820 1464952 2033416 3709165 1940909 3258851 Creatinine 2516022 1412111 4379422 1470834 0 3834551 1852864 5025564 3773340 1616179 1794621 2162943 1485496 1623350 1993162 3117051 1280155 1831191 1518956 2027477 2030569 1398637 1998836 1611277 2233571 1544210 1911474 1551352 8061044 1273260 1243278 2572590 997284.3 2106994 7160356 1707664 1958662 1714048 1000883 888894.4 1396845 857431.2 1651405 1756775 2071134 1369430 1668212 1745492 1548873 1359961 87239290 1425093 1971688 1177795 1106802 853018.3 1214022 1162104 4-Acetamidobutanoate 2946970 2357939 1609601 2212432 0 1150684 2408480 1964137 2507929 2272018 3255362 1605735 2502307 2785201 1299726 1182599 1760287 766751.1 1257003 1367609 1294010 1841664 1091400 3108857 1142162 1150782 1479503 2787155 683844.2 1273209 1757748 1166654 2724977 1396917 1582548 2850812 2063932 2909780 2420747 710336 1944084 902216.9 1234910 1312553 1270964 954105.2 1080729 2985315 1277092 1087439 1531084 1386481 1283880 3371517 2824322 2644338 1355680 2675564 5-6-Dihydrouracil 193382 156522.9 14636.57 294538.9 0 22852.29 93638.79 129032.2 301583 70234.62 383915.9 103939.3 278710.5 136236 32999.13 162514.9 160110.9 147753.1 163131.2 149175.7 55402.25 84888.26 64079.57 106978.1 177918 299561.2 367288.9 204421.2 94662.69 33189.64 140563.2 107560.8 199513.9 79674.25 9628.211 380705.3 303599.3 250171.5 257048.1 83767.23 76833.69 37023.36 133435 115693.8 229450 23588.95 25325.42 131570.3 73496.84 60227.27 2875227 63450.11 63026.33 102347.2 92329.98 274287 128165.2 144672.2 L-Methionine S-oxide 2196470 1352842 1991647 1196069 0 1132953 1559387 1967529 1948051 1140015 994341.5 906491 1141378 868709.8 1552834 1311730 455642.4 1432474 993685 1057312 1430150 753951 1197336 889126.9 1023752 645914.9 954627.4 821799.8 768806.3 726125.6 606192.9 1359347 565432.7 864887.3 774611.7 770174.1 772631.3 654808.2 664609.1 925323.2 871279.8 902072.1 1145866 863612.3 1285120 893773.4 1299521 674617.8 1163176 763105.1 2018285 1053230 2788669 749401 759667.3 596424.2 342029.3 426442.5 3-methyldioxyindole 1991706 1535846 144824.6 4465940 0 220208.5 2323601 1116918 6075004 14619650 14668140 3661759 7087010 14585100 254640.1 142140.2 6688426 215207.4 253972.1 333274.3 469891.6 6995200 193255.5 3399813 365077.1 172761.7 712274.5 11010490 212696.6 2154489 8986537 202842.1 6674760 354902.3 997271.8 14902160 2213281 10068830 6684652 478645.6 2857399 187225.9 433892.9 533623.1 445397.7 172489.5 172505.7 15399600 475799.7 2031442 5228933 4785914 211643.4 9480718 11725760 5830386 327053.8 1766539 Indole-3-acetaldehyde 116115.6 44378.22 44866.04 48660.25 0 36366.69 67337.73 59287.77 37374.75 25290.86 43587.2 86581.15 50687.69 35272.86 47971.81 62117.83 34001.41 95269.32 63184.32 47303.23 78208.71 39834.73 63575.41 31639.88 33870.93 89354.04 24744.67 33265.66 36790.2 30579.67 40003.87 91753.66 38373.77 91141.62 52829.74 36308.57 38442.17 63667.77 38467.64 25202.24 40501.34 30882.69 35425.06 42135.14 48268.43 82604.62 52621.42 42231.41 39138.09 31069.42 45791.99 35325.33 52912.39 28702.29 69321.72 33551.16 24859.47 105655.7 Indolepyruvate 127294.6 111369.9 114219.7 112152.5 0 46452.78 47539.82 40769 43878.48 103780.8 149373 120742.4 123427 34656.51 82450.02 28496.57 23724.68 20550.27 106919.3 134263.9 136973 87828.27 92557.15 35761.73 30744.17 46288.86 38229.23 31646.84 43539.39 74674.84 84856.07 110912 84768.75 36659.61 7571.112 18443.01 25460.67 19990.79 100236.1 72188 75634.72 96714.05 117036.8 29348.65 19948.62 40077.1 27570.42 26810.11 103034.7 87642.85 170149.1 46055.55 79002.66 26178.64 17655.7 29420.21 29323.8 21038.67 Indoxyl 6980154 8664736 2944102 14395600 0 3878787 8538183 13931230 10590600 6413280 3500120 9616072 18524750 11206520 947674.2 692216.8 6306442 1845454 4744226 4867076 6972728 6269910 2507721 13061410 1390887 2734533 2625372 7598418 2862692 12468180 12739500 5340980 10376260 3172988 18183440 5605594 8763064 9659385 14725930 2856111 19325090 1117942 4915908 3321733 1831340 1148713 1491550 13784100 9981060 10656250 2791890 7474812 1999785 4562936 13342390 11854220 1845017 37136660 6-Hydroxykynurenic acid 339369.4 265688.5 361443.1 211283.3 0 450707.1 451053 270206.7 431039.2 901768.3 870015.8 848664.3 653568.9 1271721 589346 370288.1 441584.8 439552.2 928740.9 869383 1132321 1310048 729454.7 452896.2 1364988 482017.7 623049.7 1717522 357830.5 623847.8 1061299 573399.8 527294.2 669923.1 233951.3 466101.3 321378.6 250149 607099.8 1013464 651465.4 694261.4 695983.2 1065710 850025.8 801073.2 636696.5 712369 1980314 943365.6 3788751 546624.6 775000.7 522933.5 802522.2 1075379 1459993 911342.1 N-formyl kynurenine 579340.2 373438.7 409950.3 258224.4 0 509055.3 407741.7 252571.9 299756.5 475210.5 373132.1 421387.2 322314.3 327878.9 364526.5 364690.5 457290 262840.5 381073.8 409496.5 418114 366918.8 388114.3 301084.7 357731.5 290156.1 435266.7 303199.5 227204.2 425273.7 383096.7 477509.1 386877.8 436975.6 274507 147497.2 404132.8 341420.7 249401.3 251338.8 472301.3 437658.9 439151.2 421803.2 566168.2 370527.4 342007.3 354370.4 384974.2 344521 390111.1 382145.8 358375.5 360593.2 371511.2 226202.7 257248.3 355016.3 Anthranilate 4676852 2979572 2447343 2611835 0 1354731 2169976 2088027 2634112 2764597 2073461 2235144 3074881 3181921 2362181 2008864 1545633 1693219 3181306 3042528 3051627 4161250 2758382 3069587 1346750 2481399 2190651 3340962 2082468 2252285 2293307 2576623 1786064 2049855 3116342 2431426 2337070 2728138 2051975 1896513 2442288 1454228 1944658 2090729 2079720 2085336 1985584 2651163 3812056 1770649 17280930 2614881 2373292 1553591 3363382 1762431 1329555 1959242 L-Adrenaline 272538.8 199224 183327.1 203418.5 0 218761.2 249150.4 159453.9 253132.6 251295 254793 288452.3 232853 277618.4 319936.9 288183.2 254288.4 443116 306983.2 393397.8 489642.6 216153.8 386385.7 251803.7 396723.5 257982.5 273999.2 268164.5 186972.7 226871 296584.5 443006.2 218911.7 275959.8 360960.6 217992.3 337595.5 222688.4 230053 198752.5 293840.7 224287.9 513416.9 314117.3 285919.9 449740.4 293603.9 243371.5 225069.1 266138.8 1467544 327770.2 414298.6 307165.5 259454 222628.4 251573.2 404548.2 Dopamine 1459323 1411426 958041.8 974761.8 0 1121642 1712179 847529.8 1247196 1452668 1262628 1084530 1169071 1377112 834299.7 1190314 1699548 850578 1074254 1013840 789863.3 1512473 775179.7 1300698 1374418 979754 1484940 1579998 665349.1 1006666 1379144 1025147 1214710 1104376 765452 1208647 1663091 1362696 972767.8 716808.2 1109973 580605.8 961674.8 1375560 1387567 794355.3 930588.5 1230410 861265.2 902850.9 1393848 1047862 999540.1 1666496 1214774 1410423 1463961 1611961 Ectoine 3372801 1673182 1767271 1179415 0 1984439 1867284 1581324 1232877 572142.2 1570211 1634658 1903992 742644.5 1366161 1083715 1447403 939521.2 525031.3 632462.2 1285606 773661.5 1182469 811383.2 720744.2 920724.8 742641.8 556959.4 754816.3 702295.3 532822.9 970457.3 695215 1745154 465223.1 1168738 1744474 1812677 1102275 625132.8 708485.2 687461.9 853110.6 667229.4 889937.8 729439.6 992801.5 696060.9 706077.2 736734 7274578 924380.1 1442109 637932.8 1015966 752313.5 607477.5 457214.6 Acetylcholine 47158140 34323170 28353860 22802590 0 29444580 35551470 28226020 27673620 36764170 27390540 30566270 34914340 109795500 26762070 27157960 86257740 21286330 31852230 28282480 26446470 33879700 30731010 100897400 27369260 31171590 35939560 118334300 18011030 25945020 31037940 32255800 29376290 35763360 97739830 24779990 69546140 27037980 18600350 18628180 24960180 18411620 25793050 28151080 34130110 21457350 30074910 27307170 31166580 23445310 29545190 31018250 20640790 54174130 38114120 100631300 37451650 69723850 Choline 41632290 37157370 56187900 33114550 0 65314280 35175860 84972020 38017180 33353180 50629450 48585840 38274840 24186620 53041900 59095870 41713680 53475560 81166580 49458210 40807950 34277920 48112470 30070770 51260300 46488160 33589200 31685420 86163200 38532820 32559210 79514980 38565160 32494670 13873100 40127870 34244740 29261730 27932220 27164560 40505660 59975410 32149830 34579980 41837980 42854450 48875840 36463710 52221040 32899870 60174030 30181750 68576250 19877560 39992060 25146330 47918720 14375420 L-Carnitine 4105998 2821777 3618551 2341807 0 3210409 2970725 11251570 3840258 4908253 6117312 5322972 5501804 6091326 3814660 4244506 5513198 2914748 5991160 4596812 4699248 5881850 3643339 7950958 6410916 3725596 5495730 7043610 10496540 3530955 3850237 4078469 4365150 4528976 5425486 4472752 3867476 2628866 3945907 2179114 4443136 3400371 4848663 5129840 4181519 3418194 3244008 5508167 3691873 3733965 7728448 3701239 3560786 6701176 6638766 4938290 4913374 8979348 acyl-C2 (acetyl-carnitine) 3233498 2452238 2053834 1788634 0 2467131 2800058 3827938 2342291 2537239 3068858 2413256 2205425 2900770 2546137 3517909 2194058 1903357 2488935 2177304 2714939 2364297 2785026 3403609 3263880 1473734 2585719 2901801 2222543 2314698 2477798 2956583 3077336 2977168 1785716 3352237 2607173 2593428 2059841 1700419 2512223 2098670 2173526 2592755 2236289 2077137 2547722 2779573 2510925 2311474 3562565 2699871 2074256 4190269 3013663 2857118 1620866 3401587 acyl-C3 (propionyl-carnitine) 324166.3 248301.5 107011.9 124265.2 0 150504.9 289785.1 200793.6 281323.2 89539.38 151187.5 110387.6 106125.3 179680.5 86811.35 67275.99 119838.7 84018.85 70700.88 86073.38 93088.65 103487.8 85052.68 101708.5 85592.23 121936.9 89599.59 96557.99 57362.97 88704.99 80171.62 89343.02 151476.6 113089.8 137940.6 122551.2 151007 177614.9 114149.2 51477.88 100586.8 73575.16 140312.6 83973.12 90861.45 64151.16 67872.2 102185.5 92873.55 81133.98 489940.5 95724.02 77696.66 115600.6 111156.2 108141 70279.71 185358.8 acyl-C4 (butanoyl-l-carnitine) 362252 244364.8 165590.9 230824.8 0 182964.9 252332.1 303744.2 286311.6 402947.2 354053.2 424350.6 268653.2 473188.6 352568.2 481579.1 402335.8 254746.6 338677.7 389993.3 357320.4 381723.6 469302.8 546494.1 630182.7 288973.8 430573.9 510835 123385.8 273699.5 422131.3 344440.4 372111.1 366743.8 539834.7 439285.2 361348.5 318662.1 285903.3 198171.3 434182 150308.5 322943.6 407586.3 449610.2 238243 281938.2 441638.7 204629.2 253450.1 221694.5 270349.8 232102.9 598520.1 339506.8 360867.1 319413.6 625521.9 acyl-C4-OH (Hydroxybutyrylcarnitine) 103246.4 88865.55 3174096 75460.84 0 186372.9 83964.3 151530.1 0 72703.46 101981.9 71629.16 58244.24 119671 260480.2 273429.9 90867.19 146637 61372.24 299562.9 206443 94310.13 344009.3 52008.42 157812.5 699760.6 177276.2 75591.34 99599.07 138814.8 105815.4 1928592 81140.69 1617131 50720.86 98395.62 86586.78 75564.29 56533.42 61165.44 93744.29 61250.29 97584.66 115349.9 204313.3 140521.7 372577.1 88200.34 136581.2 124566.1 76965.65 195409.4 230771.1 55689.2 186495.6 133569.5 105171.6 56495.46 acyl-C4-DC 1238940 877454.8 698888.6 717347.9 0 776756.4 941589.2 793549.9 1032115 1811494 1851459 1516831 1371877 1854981 1089946 1180165 1136997 1289161 1458941 1563773 1315257 1454288 944610.6 1932863 1877784 1073037 1381143 1829583 438497.5 986421.8 1373254 1121318 1521757 1665458 2133152 1998881 1285351 985370.2 1398779 878971.7 1443108 753014.6 1863063 1914103 1611358 1377204 1257363 1711117 1019568 1317594 1331544 1486699 1075583 2271966 2149172 1655503 1008427 2032182 acyl-C5 (isovalerylcarnitine) 163698.7 247432.4 108547 108372.4 0 120662.8 245539.9 133179.9 152303.8 224818.8 148061.9 174129.9 136512.8 136956.9 112491.2 109379.8 196392 78038.74 156447.7 133765.6 180369.8 270530.8 189701.9 154861.8 208349.2 159362 135882.6 166097.3 123780.6 152632.2 155192.2 116437.9 183758.1 134914.8 118033.3 118585.4 175305.3 128621.2 101599.1 137493.1 144443.5 133011.7 110101.2 157017 107196.8 115744.4 104922.5 122987.1 106618.3 140470.2 154535.6 141825.5 107202.9 308500.6 171111 190195.7 226055.3 198942.5 acyl-C5:1 (Tiglylcarnitine) 174614.3 216032.8 96830.15 111345.8 0 164895.9 124968.1 230999.8 169027.5 174133.2 159027.5 123586.1 156505.8 152468.5 111544.4 48807.96 157392.8 60962.95 120041.2 199002.6 86060.97 218928.2 117055.9 253962.2 172207.1 85357.37 229831.7 199074.2 84303.32 75901.96 173664.4 161187.7 157860.8 190177.6 187101.6 214653.4 210741.5 159978.7 163073.9 90150.77 219024.6 76307.32 127296 160397 118642.5 131093.2 87597.94 186029.1 115178.2 143370.1 150847.7 139501 130936.8 323869 208864.9 181637.8 186031.6 115633.7 acyl-C5-OH 162605.1 173730.5 135451.8 216370.8 0 183517.8 160953 174943.5 203696.2 230277 143573.7 94787.77 133075.3 195182.8 132123.2 131159.3 171616.6 173599 138930.6 156717 183175.2 159308.7 132493.9 323755.2 230309.9 154610.8 183220 219793 85546.2 143693.1 164732.8 139945.6 217850.7 165331.4 230844.3 249704.4 178054.8 250536.6 155355.8 57261.08 167065.3 66996.91 220237 178124.6 262691.5 125998.2 140827.4 171093.4 135062.4 172108.4 140981.9 214521.5 179618.6 194356.2 149641.7 171434.2 163380.7 233649.8 acyl-C6 (hexanoyl-l-carnitine) 93591.85 76856.4 60233.69 73305.29 0 85935.73 92701.34 93105.19 79762.43 89177.2 108498.1 82214.03 67369.82 97096.81 64215.42 71111.1 87210.04 55533.19 92531.02 74912.1 87535.88 102850.9 73917.99 106839.8 111785.2 81435.88 88498.23 91160.45 46965.66 74915.66 67975.52 99662.5 92393.65 108710 83647.87 80662.3 87695.1 72669.38 52275.55 64979.93 84633.13 56779.97 70735.71 76067.51 79026.29 55491.08 66723.68 66159.31 59497.67 95618.66 91339.65 98450.62 70609.09 112036 95551.59 83122.47 78515.85 100932.4 acyl-C6-DC 159089.5 189466.4 209118.1 118372.2 0 182227 191162.1 127189.3 171239.5 178406.7 285215.1 327160.2 240538.6 236570.4 295210.2 224614.6 188238.8 139199.1 196531.1 164095.5 200137 236264.7 172903.3 250711.1 277538.5 223384.5 341439.9 275557.8 90072.31 171019.7 253621.1 154666.1 276763.3 357421.4 216036.5 264566.4 244023.8 165096.2 146845.4 144668.3 284164.3 184817.9 329821.9 247553.4 335013.8 236053.9 140088.2 280640.3 189831.8 160781.9 345038.2 249998.4 244938.9 217880.6 204111.9 175035.2 217995.8 304621 acyl-C8:1 (octenoyl-l-carnitine) 59168.06 34607.46 21697.72 30541.88 0 25744.85 38673.64 34331.26 42299.77 28784.58 36390.67 34081.11 46191.92 39151.27 23022.6 28352.87 45221.83 26051.89 36719.39 28202.8 48319.97 35921.17 50525.3 43413.29 38981.25 35786.39 47701.7 29417.54 14797.3 33905.57 27966.55 44881.35 31289.99 33795.04 24362.62 30741.83 36874.93 35735.4 28641.95 26881.23 31789.04 32347.92 35991.11 47131.28 34888.64 38489.46 24838.36 33129.32 34852.18 31249.2 35780.91 52719.91 36171.95 38541.34 18537.48 39773.09 46953.5 36619.98 acyl-C12 (O-dodecanoyl-carnitine) 2466911 2148466 1967158 1550429 0 2087531 1617287 1094231 1650930 870413.7 1087510 1110743 1247070 927342.9 867400.7 1197044 693782.2 745650.3 655931 975976 1207013 1196681 1379346 1142775 611943.2 1643914 1179304 1202188 574947.1 856360.9 945778.7 911532 949206.1 1166872 377364.2 1087997 1786790 1804174 1096671 574184.7 1098222 646226.3 1131677 677435.4 1014566 844129.9 1419985 774126.7 1021991 894973.2 693391.1 1227560 1274190 993871.5 882030.8 803293.5 1049497 127482.9 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name CmpdID parent medRt L-alanine C00041 90.05495 0.6511348 L-arginine C00062 175.1188 0.6178268 L-glutamate C00025 148.0604 0.6499479 glycine C00037 76.03928 0.6499031 L-histidine C00135 156.0768 0.618187 L-lysine C00047 147.1128 0.5963206 L-methionine C00073 150.0583 0.8710618 L-tryptophan C00078 205.0973 1.715143 AMP C00020 348.0688 0.6742243 Adenosine C00212 268.103 0.6761333 Guanine C00242 152.0566 0.6734848 Cytidine C00475 244.0923 0.6604404 Cytosine C00380 112.0504 0.6546421 5-Hydroxyisourate C11821 185.0321 0.6430317 Urate C00366 169.0356 0.6785046 5'-Phosphoribosyl-N-formylglycinamide C04376 315.0582 0.6460259 5-6-Dihydrothymine C00906 129.0658 0.6619217 Pyridoxal C00250 168.0654 0.6728929 Nicotinamide C00153 123.0552 0.6680188 5-Phosphoribosylamine C03090 230.0423 1.743042 5-Oxoproline C01879 130.0499 0.6490826 gamma-Glutamyl-Se-methylselenocysteine C05695 313.0307 0.7251491 gamma-L-Glutamyl-D-alanine C03738 219.0974 0.6762643 gamma-Glutamyl-gamma-aminobutyrate C15767 233.1129 0.6708922 (5-L-Glutamyl)-L-glutamine C05283 276.1183 0.6581111 Dimethylglycine C01026 104.0706 0.6660883 Phosphoserine C02532 186.017 0.6293116 5-10-Methenyltetrahydrofolate C00445 457.1665 0.6623689 10-Formyldihydrofolate C03204 472.1647 0.6651148 10-Formyltetrahydrofolate C00234 474.1805 0.6653624 Ornithine C01602 133.0972 0.5986776 L-Citrulline C00327 176.1028 0.6481687 Argininosuccinate C03406 291.1336 1.741646 Putrescine C00134 89.10728 0.5885439 Spermidine C00315 146.165 0.5693622 Creatine C00300 132.0769 0.6539416 Creatinine C00791 114.0662 0.6626856 4-Acetamidobutanoate C02946 146.0811 0.6625232 5-6-Dihydrouracil C00429 115.0502 0.6797912 L-Methionine S-oxide C02989 166.0528 0.6549115 3-methyldioxyindole C05834 164.0705 1.805713 Indole-3-acetaldehyde C00637 160.0758 1.774395 Indolepyruvate C00331 204.0663 1.731614 Indoxyl C05658 134.06 1.838458 6-Hydroxykynurenic acid C08480 206.0448 1.713517 N-formyl kynurenine C02700 237.0852 0.6740565 Anthranilate C00108 138.0548 0.6693522 L-Adrenaline C00788 184.0967 1.772619 Dopamine C03758 154.0862 0.6748942 Ectoine C06231 143.0816 0.6700117 Acetylcholine C01996 146.1175 0.6678551 Choline C00114 104.1069 0.6374523 L-Carnitine C00318 162.1123 0.669675 acyl-C2 (acetyl-carnitine) C02571 204.1229 0.6756632 acyl-C3 (propionyl-carnitine) C03017 218.1387 1.718338 acyl-C4 (butanoyl-l-carnitine) C02862 232.1541 0.6755517 acyl-C4-OH (Hydroxybutyrylcarnitine) HMDB13127 248.1502 1.726081 acyl-C4-DC HMDB13133 262.1279 0.6742766 acyl-C5 (isovalerylcarnitine) C20826 246.1698 1.775285 acyl-C5:1 (Tiglylcarnitine) HMDB02366 244.1539 0.6773898 acyl-C5-OH ac107 262.1644 0.6763789 acyl-C6 (hexanoyl-l-carnitine) HMDB00756 260.1855 1.732294 acyl-C6-DC ac109 290.1594 0.6732275 acyl-C8:1 (octenoyl-l-carnitine) ac111 286.2011 1.741555 acyl-C12 (O-dodecanoyl-carnitine) HMDB02250 344.2791 1.792311 METABOLITES_END #END