#METABOLOMICS WORKBENCH micaelaroy_20211227_125030_mwtab.txt DATATRACK_ID:3009 STUDY_ID:ST002033 ANALYSIS_ID:AN003305 PROJECT_ID:PR001288 VERSION 1 CREATED_ON January 3, 2022, 7:53 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 School of Medicine PR:LAST_NAME Roy PR:FIRST_NAME Micaela PR:ADDRESS 1635 Aurora Ct, Aurora, CO, 80045, USA PR:EMAIL micaela.roy@cuanschutz.edu PR:PHONE 303-724-3339 #STUDY ST:STUDY_TITLE Irradiation causes alterations of polyamine, purine and sulfur metabolism in red ST:STUDY_TITLE blood cells and multiple organs (Prestool) 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 School of Medicine ST:LAST_NAME Roy ST:FIRST_NAME Micaela ST:ADDRESS 1635 Aurora Ct, Aurora, CO, 80045, USA 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=AM1-1 SUBJECT_SAMPLE_FACTORS - 2 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM1-2 SUBJECT_SAMPLE_FACTORS - 3 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM1-3 SUBJECT_SAMPLE_FACTORS - 4 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM1-4 SUBJECT_SAMPLE_FACTORS - 6 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM1-5 SUBJECT_SAMPLE_FACTORS - 7 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM1-6 SUBJECT_SAMPLE_FACTORS - 8 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM1-7 SUBJECT_SAMPLE_FACTORS - 9 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM1-8 SUBJECT_SAMPLE_FACTORS - 10 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM1-9 SUBJECT_SAMPLE_FACTORS - 11 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM1-10 SUBJECT_SAMPLE_FACTORS - 13 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM1-11 SUBJECT_SAMPLE_FACTORS - 14 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM1-12 SUBJECT_SAMPLE_FACTORS - 15 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM1-13 SUBJECT_SAMPLE_FACTORS - 16 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM1-14 SUBJECT_SAMPLE_FACTORS - 17 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM1-15 SUBJECT_SAMPLE_FACTORS - 18 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM1-16 SUBJECT_SAMPLE_FACTORS - 19 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM1-17 SUBJECT_SAMPLE_FACTORS - 20 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM1-18 SUBJECT_SAMPLE_FACTORS - 21 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM1-19 SUBJECT_SAMPLE_FACTORS - 22 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM1-20 SUBJECT_SAMPLE_FACTORS - 23 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM1-21 SUBJECT_SAMPLE_FACTORS - 24 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM1-22 SUBJECT_SAMPLE_FACTORS - 25 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM1-23 SUBJECT_SAMPLE_FACTORS - 26 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM1-24 SUBJECT_SAMPLE_FACTORS - 27 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM1-25 SUBJECT_SAMPLE_FACTORS - 28 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM1-26 SUBJECT_SAMPLE_FACTORS - 29 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM1-27 SUBJECT_SAMPLE_FACTORS - 30 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM1-28 SUBJECT_SAMPLE_FACTORS - 31 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM1-29 SUBJECT_SAMPLE_FACTORS - 32 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM1-30 SUBJECT_SAMPLE_FACTORS - 33 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM1-31 SUBJECT_SAMPLE_FACTORS - 34 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM1-32 SUBJECT_SAMPLE_FACTORS - 35 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM1-33 SUBJECT_SAMPLE_FACTORS - 36 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM1-34 SUBJECT_SAMPLE_FACTORS - 37 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM1-35 SUBJECT_SAMPLE_FACTORS - 38 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM1-36 SUBJECT_SAMPLE_FACTORS - 39 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM1-37 SUBJECT_SAMPLE_FACTORS - 40 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM1-38 SUBJECT_SAMPLE_FACTORS - 41 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM1-39 SUBJECT_SAMPLE_FACTORS - 42 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM1-40 SUBJECT_SAMPLE_FACTORS - 43 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM1-41 SUBJECT_SAMPLE_FACTORS - 44 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM1-42 SUBJECT_SAMPLE_FACTORS - 46 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM1-43 SUBJECT_SAMPLE_FACTORS - 47 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM1-44 SUBJECT_SAMPLE_FACTORS - 48 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM1-45 SUBJECT_SAMPLE_FACTORS - 49 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM1-46 SUBJECT_SAMPLE_FACTORS - 50 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM1-47 SUBJECT_SAMPLE_FACTORS - 51 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM1-48 SUBJECT_SAMPLE_FACTORS - 52 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM1-49 SUBJECT_SAMPLE_FACTORS - 53 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM1-50 SUBJECT_SAMPLE_FACTORS - 54 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM1-51 SUBJECT_SAMPLE_FACTORS - 55 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM1-52 SUBJECT_SAMPLE_FACTORS - 56 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM1-53 SUBJECT_SAMPLE_FACTORS - 57 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM1-54 SUBJECT_SAMPLE_FACTORS - 58 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM1-55 SUBJECT_SAMPLE_FACTORS - 59 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM1-56 SUBJECT_SAMPLE_FACTORS - 60 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM1-57 #COLLECTION CO:COLLECTION_SUMMARY Stools were freshly collected after the last dose of PBS/iron (pre-stool) before CO:COLLECTION_SUMMARY irradiation. 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. MS:MS_COMMENTS Metabolites were manually selected integrated with Maven (Princeton University) MS:MS_COMMENTS in conjunction with the KEGG database. Peak quality was determined using blanks, MS:MS_COMMENTS 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 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: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 67261470 51842020 78310910 55914110 56822110 93427480 87323590 53478740 52718240 35667630 44326670 48512720 35577920 64811330 73897290 73434310 69905080 28544470 39083330 42003200 47711440 36234610 36841280 37376820 41064870 38662440 53270580 33008740 29641430 48967550 33554180 47148880 57059630 29177520 51541060 30602810 56876810 48782440 24176150 42969680 34682430 39288300 46545320 28034420 30436870 37917240 31696610 33738930 53168270 44944660 45728510 39462790 38384980 53388100 58682780 42751650 41673080 L-arginine 392438.2 477736.8 584108.5 447394.4 464890 500273.2 562308.6 459565.4 443101.7 1093586 317663.8 383165 495516 261580 188352.6 227573.7 369805.5 255572 368743.3 569494.7 398662.8 386463.9 340664.5 306519.6 313883.7 336772 323676.8 309524.3 1568480 426607.2 934265.2 405847.5 288520.3 267866.6 303814.4 289007 409682.1 316085.5 320553 1318998 638455.2 418841 327058.9 336807 297456.5 384514.3 257612.1 343650.7 283118.9 588040.3 399256.5 324090.2 280765.8 454603.8 447192.8 443073.5 437799.8 L-glutamate 78215780 69219740 69653540 57263940 57375860 81779450 105518600 60345700 84017780 128847800 47624600 67739260 294928200 142013800 101104400 89711540 282622900 55685600 56077430 57583760 232262000 65827760 66360460 84573530 94188070 49536730 66244990 50028200 88206280 57654580 40766450 71388230 58373570 37983750 116036000 55781470 134367600 77861220 58069560 265572600 264803500 127239900 47968130 39775560 29654500 50889180 31061370 62630400 49311800 115796200 74739190 57773810 34031780 108459600 64603960 68870370 83368300 L-histidine 1003922 1953826 1591374 1139902 1529184 2309510 2184608 1072921 1360942 2146060 1450571 1408882 1924237 1912042 1519730 1881777 1732596 808629.9 1237949 1095328 1440107 1086858 1106600 973720.6 1168321 1579881 1802570 1265098 1561397 1525384 1530950 1686003 1326047 1527856 1862884 1798384 2031734 1374242 1048026 1780758 1547850 1574653 902832.5 1361293 1258637 2238306 1558317 1130832 814872 1511867 1443417 911528.2 1041638 1879094 1821694 1833238 1954286 L-leucine/L-isoleucine 61238140 36512420 55108140 34357910 33456620 61836610 38522620 32597780 32628300 29800670 76607380 55686520 32297120 52424520 43625700 47922350 61779840 34141730 38211630 41635330 64759420 27574740 31305390 35720850 41680710 31839540 35596720 45520080 41734150 42195810 47549160 52785290 68894220 31318660 44840530 51533950 50628340 48191380 34141690 51556420 27554860 44460730 47962580 61384800 33192740 47297940 24918900 49706740 43485370 38533110 52576080 47989480 44717380 45522620 51448900 44042620 46755630 L-lysine 4714362 6234288 6404084 6399602 5855786 6505204 6527224 5040490 7849786 18766790 5046188 4221190 8730287 15364500 7414184 7848070 9982743 3793898 5052080 8248706 8953402 7071394 5307302 5581790 6603700 5279504 6878722 5429106 12361540 7372840 8385764 3507397 4273468 6510796 10230290 5912182 16682340 5673178 10912700 12227920 10106700 14639580 3845602 6602162 6447736 9796241 4299380 4079807 3691830 9100416 11063680 3248796 3978154 7383876 8783581 8731457 9921957 L-methionine 9962247 8288942 12854610 9366952 7128046 8055214 8779955 10008190 10849890 11247630 14556700 10585480 11214840 17294750 13816080 30449190 17619460 10232850 8078634 12078880 25224730 9334508 9930588 12631920 14888870 10714000 11697970 13349940 15160070 8956668 9045781 7749116 10697670 6729922 14954300 10451200 15730820 11893780 9797453 23740780 12611320 14337110 8974919 9656287 8921509 8292838 7567520 11616860 9571677 10464900 14579410 14192930 11695440 13892230 14491250 14443540 13548240 L-phenylalanine 15487970 10437330 13019620 9296864 8411149 16417840 14234910 8937499 9203217 6950988 12351080 11178360 9994551 16219620 12642300 12036570 15633720 10433790 11734900 10791280 13492710 8484956 10481540 7955196 9501076 9201299 10448310 9049319 10711020 10421580 11216490 13963890 13406590 8540372 13743080 10911920 14309740 11253670 8718687 9535165 8551092 12231040 11367820 12363950 8702029 9361497 5837938 13792700 12353080 11955600 11959330 15884400 10566870 10575030 13248710 11417680 12356900 L-proline 46597890 38820080 46009690 42521340 37894400 250745500 37949300 60140130 34940330 27461110 59756540 55863330 49943600 41116880 43182700 50058930 54115430 46927920 51121950 24255870 42365960 29818860 34501220 43783490 47368000 37557630 43405290 47463440 31647810 39018370 35226220 59659970 98232150 45780190 47739800 49982210 43313580 38776040 42028710 33661540 30464460 33228170 76212600 34793490 41543630 35403450 26400990 38733960 31041260 37019090 41053990 73817920 38669140 44467730 55110530 36366640 44920720 L-threonine 7012714 8393704 9771256 6643432 6386070 11575620 7557428 7093376 8222578 13830880 5854170 8298768 10901880 16359560 8865307 9331514 13595990 6107054 5507826 6060902 16513760 4862096 5960354 5547122 8923868 6282296 8202552 7814946 6583812 5743450 6120858 6984666 8232858 6575440 10277730 8219398 12247980 6798032 5117796 14959870 12089040 8811617 9259200 6080970 5224352 6726654 5012408 5928560 6043778 7857824 10456940 6306924 5314512 11261130 7737974 6614218 9030137 L-tryptophan 1736169 1552128 1591001 2531532 1955056 7227074 2688530 2718652 1859673 2402708 2523641 2993942 3849822 2740605 2259294 2236909 2645396 2415117 2402012 1589682 2026578 1818118 1931117 2112818 1687351 1575127 2000027 2063015 2276030 2123392 2023088 3636044 4028120 1885640 1869606 2231398 2076194 1946956 2429708 3061579 2919563 2824348 2048701 1710015 1154866 1834431 1372729 2248922 1305535 2343423 2098051 2699228 1381931 2594938 2132625 1639243 1574083 L-tyrosine 25280120 33086910 33332550 27407530 24663010 34791440 26737270 28522920 31035560 35682260 33736020 33549660 23621760 43671630 36085650 29896530 34883460 28639280 24648080 31301590 34827720 30922480 31680520 30892830 35324330 22147080 35612320 29656690 35005800 35814560 28558520 25217270 29073930 26272040 26433790 34329940 33193210 31329400 34202160 37409780 29460370 30999050 25383990 29003550 26938170 31195410 14939520 34173660 23060570 30870030 30530170 30777070 32469050 38013670 38326460 40253150 37419700 L-valine 175521100 115578100 63530880 89410020 46376480 639156000 88614500 278262900 37381660 36189250 314986800 209060800 96197020 75499770 59540530 108658500 75442950 37785740 77489700 48982580 59565000 36224870 62325920 45288190 38504740 30191550 39009550 39469870 42480650 61116560 60149240 232036600 572329700 41887730 48167120 58605940 48695190 42918160 50429910 45437310 44248280 57960190 333886400 37140850 33130620 132315600 158926700 61594620 90959340 51007420 41543700 214272000 132860500 49452640 54516720 39751000 52678690 AMP 116632.9 263395.7 224152.2 209541.7 242883.1 639647.2 865080 217776.1 280500.7 95378.91 162522.3 385587.8 520662.5 621693.2 362069 329694.7 194586 315180.8 218558.6 31819.39 277637.8 322656.4 202764 327627.6 244803.2 222476 308654.7 136420.1 194785.6 252079.7 184585.7 224390.8 139392.5 259699.7 242655.9 130685.1 179623.2 215630.3 95640.12 511559 207840.7 309869.8 103940.6 177598.9 186089 219339.4 81754.32 80843.35 50552.38 100495.9 60751.82 190465.4 104181 179590.8 182165.6 269638.2 169634.9 dAMP 5367.579 45048.55 36039 22079.72 21609.85 28559.86 41370.72 18473.97 24517.53 27640.76 12189.81 24821.16 37382.71 39575 32482.71 20066.65 36113.44 15533.74 10369.76 10770.47 38082 31751.68 8604.784 22563.24 22536.68 7309.223 14549.4 19901.91 13857.26 10743.64 6357.157 18100.03 3708.78 5610.254 19127.58 5935.234 31007.24 18672.19 7781.779 50406.95 48824.86 67418.18 19006.55 13098.05 11021.23 26267.05 0 5904.484 5440.878 26278.3 5436.327 47648.59 22231.79 9936.633 30225.29 26016.43 16726.74 Adenosine 250487.5 633666.6 491693.8 1030254 927805.3 1402360 1072747 906539.2 481657.9 585739.1 726491.5 1684376 1527635 974828.3 767526.7 678151.2 1946543 677268.9 967278.8 389562.8 1263311 633792.9 512734.8 756742.3 577439.2 429009.1 1094727 474048.6 516854.2 1177782 812527.2 515794.2 693657.2 735883.8 414122 756700.8 469180.3 307321 727340.1 1611898 1247676 1081536 487147.4 864162.6 594573.6 832356.2 315947.8 686012.8 192985.2 378584.6 242933.9 503891.4 487451.6 772643.4 869871.2 741470.6 628328.3 Guanine 11851430 12686700 18695330 8008558 4507950 23645710 8176934 8509142 7161212 12146500 6583144 9897472 17729630 5610018 11121230 3600606 9805917 11084280 10363290 7538874 10556020 9925447 13368020 9250608 5209552 7358448 10491020 8524880 8591426 8345728 5036134 16096860 21370830 5757472 6451166 6811482 10111000 16649060 5952558 12236160 19642970 9101305 14788760 12659630 8973463 15587660 8038758 18702030 13313060 12712890 7937396 21356810 12711780 16755550 10793200 19938170 18180100 Cytidine 538193.6 852763.7 729099.8 1048626 641500.6 951470.6 902319.2 1188486 592696.1 1061321 831490.2 1248116 1790223 1136680 1012194 884213.9 1462846 723046.2 1397202 861897.7 1183512 614444 1044201 761307.8 617275.7 453288.3 717668.4 773567.2 728016.9 922739.9 1329067 1108887 1744904 867255.3 618490.8 643856 682284.7 879648.2 1339079 1238539 1864238 1455866 875492.5 875694.2 659436.4 1049210 576044.8 1772559 313564 886901.3 461970.6 1772899 872300 970081.8 632993.2 903976.3 750059.9 Cytosine 9208513 3951091 4894474 2390262 3725214 3958654 3839801 4074862 4173482 3230252 3242921 3373356 2227708 4966594 7810800 3756723 12101920 4181190 3255712 6511972 1790692 3108348 3950612 2005820 2220856 2557782 4242216 3159588 2526655 3944086 2035780 4076028 5615482 3326744 3085969 3688607 6984214 6154742 1912606 817358.7 2449285 5436928 4179838 4631356 3246925 3711780 3871657 2813033 5857052 3122850 3416280 4256960 6241564 5492608 5762152 5925876 5034227 Hypoxanthine 15062680 23187480 43656760 41029060 13533740 8936358 12346240 18917790 30649930 89441480 15494840 18586100 120248000 62978530 17095980 14682250 69559530 20123940 12216700 44295910 154156000 23075970 19439930 26123530 64701810 25002510 16291340 43919640 79037380 6365866 23172060 9867084 17255180 10360940 78919370 19804140 40591440 30250320 42645100 156275900 101201000 60337680 16520690 14250320 16383270 5910548 10182470 11206110 32877490 44584560 78792230 24347030 19522550 44593180 21102000 24647190 30430280 Xanthine 1334206 1174467 1703522 1311724 965729.8 1066381 1785940 904683.8 1177637 2328794 1364993 1515813 3338937 4402294 2410678 1595267 4744680 1443559 1511637 1410923 5504246 1252130 1321396 1377852 2234032 942884.3 1179553 1318321 2485256 1067213 1021640 890695.2 1924078 972562.2 3504338 755035.2 3958087 2097610 1900012 4281846 3521332 3224025 1378100 1550931 1105171 771069.5 895813.1 1044402 3619254 2007709 3562144 2335978 1194132 1833238 1252969 1264208 1796606 Allantoate 45881.36 91843.29 82018.54 44797 116010.2 105509.7 95402.09 70881.84 119899.2 68819.11 81366.09 70525.77 68470.95 82975.15 131458 104446.3 126910.4 82394.12 17355.18 54069.84 46048.34 25854.97 37386.23 72481.28 119558.9 72930.2 128939.6 64795.1 70713.9 42978.2 36302.75 54102.86 72946.19 126811.6 130956.4 141364.1 149094.2 155542.6 66923.49 40060.85 58136.81 73317.62 114231.6 80389.99 62910.88 110344.2 106198.1 43409.68 30712.98 38293.3 105375.1 42002.72 67155.52 112053.9 94545.88 82926.3 127369.5 5-Hydroxyisourate 119392.5 116723.6 187591 174772.3 96244.23 243501 125504.4 158762.3 113802.4 178414.5 107657.8 144110.5 254433.3 187635.4 161373 121891.1 213002.2 60348.74 92103.7 199919.4 316875.2 110739.8 111008.3 98673.44 62107.64 57216 66197.74 57727.84 93378.4 127766.8 88322.09 105898.9 96654.34 21696.87 37075.5 53670.88 56766.46 44131.79 35972.46 196633.3 268098.9 75804 35608.38 48164.24 45974.07 47838.27 32997.69 54643.49 59186.64 143390.5 47334.66 78327.21 73798.23 132171.7 85395.65 101245.2 41033.77 Urate 218360.5 80551.9 45880.79 77097.62 237218.8 199777.5 390569.4 176339.1 80780.53 90442.74 351541.6 358535.3 11635.18 539665.4 247132.2 567509.2 17887.83 117310.7 315595.8 135410.8 13457.52 112211.4 108044.5 104011.2 36256.4 81328.97 193947.6 52734.39 63759.36 90027.41 343220.4 171770.2 129542.6 264238 237831.1 236838.6 71487.29 112861.9 365983.3 12901.13 51180.01 244901.2 172374.6 147678.2 85928.52 217011.2 81391.95 263276.9 170852.5 143242.1 160539.2 106381.6 110406 123138.2 168215.5 77284.15 116064.8 5'-Phosphoribosyl-N-formylglycinamide 34619.91 49450.13 38962.87 64538.42 38818.34 33531.23 49702.05 50108.88 78589.74 73079.46 39903.48 39957.82 95488.09 78858.1 73896.8 54223.25 95854.21 50504.58 47785.15 45931.25 110548.7 57879.47 60710.02 52980.83 54232.13 52861.58 65679.62 66555.49 39926.16 69546.79 37089.55 48883.02 42310.62 32037.7 26152.74 39955.88 55719.66 38477.46 39488.22 95497.5 90345.93 60330.43 35049.54 41945.3 32105.47 45666.71 28809.66 44845.77 19993.82 50815.29 29670.46 40607.46 39030.52 80190.48 67663.02 78428.75 56867.86 Pyridoxal 5649562 5699652 7024626 5713932 5226206 3981949 4757194 4909456 5951576 6871880 5535168 6342624 4933458 6423184 6262764 4560858 4996002 4967836 5106928 6057696 6001992 6298346 6827070 5381076 6568188 4655468 6483230 5085336 6083674 6684760 5417612 5559366 6558458 4739316 4618464 6902562 5343668 5870242 5643466 4705194 5172002 6850864 6173406 5191036 4617638 5472882 3669474 6961008 4998696 6838052 4245910 5606306 6037230 6782556 5989156 6876872 6753092 4-Pyridoxate 4917672 4441824 5583308 5646062 4913100 4765540 4553270 5795104 5540348 5163794 5205044 5599090 4401760 5686734 4430588 5108550 5179122 4151981 4524600 4057920 5006956 5961430 5757606 5613840 5932000 3580848 5189316 3630147 5803608 4994088 4478732 4749140 5508016 3583118 4530240 5485330 4716456 5511216 6039414 5376992 5414818 5976592 5166090 4356366 4181056 5540420 2813532 6252398 3704514 5925838 4802674 3860617 4994606 6583762 5931028 6552794 5396522 Nicotinamide 732274.5 1265789 946907.2 1830926 1111763 14487940 1969822 2747067 1067171 1796690 1229430 1974535 1652693 2571002 1056619 2650518 909784.4 744232.2 1842284 1057324 2610253 1352557 680273.8 1232520 1314972 923741.6 1404515 707085.9 1411130 999243.3 1624720 796736.1 3388132 1283977 1537500 655752.1 1361114 683217.6 5112998 4359880 1295745 1614460 743456.4 900191.2 766301.4 1244804 571077.3 669407.3 739620.9 1198345 1069194 607087.6 978780.8 906776.3 813796.5 910097.6 881643.8 5-Phosphoribosylamine 7815128 7604170 10433240 9556351 6655832 2759774 7404488 4009450 2954544 6465422 5443138 9164956 5152300 5216720 3486389 5996426 908916.1 3495101 3945166 3931266 1137473 6003870 6395810 1829781 3895063 2837685 6608922 4110008 2573475 5920958 6519376 5909230 4807484 4998398 2658378 6000120 4960198 5261092 3570966 4385590 4010094 6495266 5535944 6685370 4958262 5221540 4712314 2592629 6863868 5187336 5969828 3198561 7502414 2458864 4732518 4773848 4045728 5-Oxoproline 20593240 17582340 20314860 17625400 13864800 23492980 27923810 18033530 22915800 32975740 12633220 19159730 72086980 36295970 25280030 23668740 67865930 14119400 15843890 16062160 56617340 17626250 17920560 20986890 21391190 12525700 17295890 12855280 22766310 15417920 13107730 20272990 15531500 9568841 28895470 14962740 29978450 19803590 14394210 67450520 66101230 30432260 11629320 10165770 7576584 13037900 7949404 16289910 12804700 31975730 18308290 15988120 8888741 27626940 16545970 17548620 20001860 gamma-Glutamyl-gamma-aminobutyrate 789089.1 920343 932161.7 1013896 836679.1 1196775 1012010 744260.3 705117.2 839249.7 862705.5 824665.7 1400815 1161620 842645.5 932587.5 1279882 805412.8 965651.7 659198.4 1563703 702396.4 795173.3 1112071 876807.3 579952.2 1017518 558925.3 828401.1 813686.7 865485.2 908836.3 939934.9 590800.8 923218.8 680066.8 847095 716924.5 635974.5 1675346 1275838 959043.7 792210.1 582043.8 606465.8 1404741 628746.5 885929.4 640654.7 983326.5 814086.1 846532.3 814042.5 810485.5 999914.8 841177.2 707313.3 L-gamma-Glutamyl-L-hypoglycin 750991.2 978684.4 932407.9 915841.5 843701 970888.2 870429.5 959259.8 961309 806600.4 732114 921810.8 734550.8 991643.8 770251.4 859982.8 950078.8 657148.3 842507.1 568301 840111.2 1045109 829000 968717.5 1023287 669658.6 1145688 662000.4 1056230 888679.9 681779 925820.1 876013.1 736628.3 900380 884184.7 866472.9 840745.4 937011.9 679927.8 904278.4 839045.8 842562.8 860669.2 615309.4 864271.7 462470 960617.8 735284.3 942219.5 846862.3 769256.3 916425.2 1056656 1004144 1120849 861667.2 (5-L-Glutamyl)-L-glutamine 1419699 1761048 1551872 1824923 1642984 2030947 1839400 1899329 1814684 2227949 1424673 1786788 1992084 2250445 1834172 2138385 2250259 1651037 1955742 1520038 1948651 1954416 2075958 1893538 2277858 1385376 2219518 1795661 1877213 1937889 2038321 1961696 1684798 1767946 2012932 2168015 2034686 1792339 2091392 2475552 2782483 1995520 1777755 1881914 1571201 1547223 1158257 1807938 1214833 2367689 1932077 1920536 1911680 2447885 1908430 1943423 1876323 Cystathionine 148376.1 229169.4 154388.4 228979.3 502611.5 259578.1 221765.9 468492.5 313752.5 201930.6 196538 272406 203516.7 242460.7 182255.7 241566.8 205690.6 199647.9 182792.9 152736.5 188106.4 234089.8 194240.9 233028.5 290112.3 193592.1 257982.9 209192.1 220081.3 264779.3 204977 123765.5 229750 214371 296723.6 187404 144977.6 249718.8 232088.4 190423.9 268303.2 231371.1 96689.44 183436 163520.9 194684.2 81295.43 232309.2 169479.8 192755.8 223231.8 182645.9 226379.5 176435.8 189723.4 274606.5 200927.6 Dimethylglycine 2863710 3433008 4694092 6135240 3472841 8151974 5003292 6257162 6160454 13428230 5185138 4203278 10549200 10620370 6704692 5589032 10059310 3846334 2905445 7548108 12820390 4626974 5072618 5500586 6803946 3614375 8210558 4718504 7714918 3939936 3269150 3511667 5730772 5651136 11812090 3722900 10756930 4277966 4873028 20460130 9883913 15253020 6124370 5920820 4086935 4762128 3595379 3821482 5169726 5349548 6945666 5970906 3949933 7403642 4473246 4325644 5064534 Phosphoserine 151142.9 81928.48 142792.7 110057.3 127059.7 230609.5 210820.5 136570.1 245168.2 246475 114578.4 96830.57 1402442 427468 405697.1 131019.9 1067977 106328.3 70775.79 132913.4 962007.9 164944.9 110592 226242.1 177907 135823 131872.3 108319.2 129761 161865.6 61417.64 118334.5 108921.4 62523.07 137865.3 107743.1 294217.7 150510.5 81210.37 1032520 668918.6 256768 90145.43 43391.39 50599.3 53100.63 63922.97 98224.79 85739.18 168010 107401.2 114765.4 47037.68 240670.8 113738.3 171307.7 137832.8 S-Adenosyl-L-homocysteine 239662.1 325983.2 221692.1 240928.8 219453.4 362945.3 290296.5 298555.8 223482.3 283880.8 211967.7 251222.9 336733 212651.6 302235.2 376002.9 317444.4 267580.8 281136.6 196122.4 386668.9 232310.4 261331.8 267315.1 372682.4 137844.1 329740.4 194258.2 277026.6 253889.1 294469.7 377256.1 251729.3 245580 233658.9 305234.2 228300.2 231343.6 238446.1 317597.3 365688.2 249016.9 271079.5 230509.2 217793.3 237313.1 192679.6 220646.2 141166.7 317032.9 212475.3 262366.7 231072.4 353977.4 276637.5 234350.5 244669.6 Tetrahydrofolate 16055.22 31945.04 26932.98 47009.68 29729.38 46713.79 37215.96 11978.77 16893.23 65795.7 36748.21 0 28171.17 71580.43 41809.81 32629.98 70266.01 29776.2 39126.01 26552.49 70667.78 36394.07 55026.46 20657.14 78090.7 37886.07 59021.25 22954.95 35782.97 56234.53 56712.72 17350.23 42864.4 46534.25 33270.71 28250.54 49448.21 51436.51 24699.92 83527.23 62192.55 48077.85 18564.79 42354.97 33743.79 56749.82 35920.19 30244.4 25102.71 49937.96 55620.17 32509.26 37402.55 39046.85 45156.97 41546.82 21124.83 10-Formyltetrahydrofolate 30514.3 85325.05 65468.81 104490.5 35811.95 31909.06 30977.9 47054.62 49768.77 157691.5 41095.32 97943.77 368764.6 151471.8 43720.21 66895.19 147344.6 51826.22 52381.61 72046.06 146286 48551.22 38618.92 35226.32 99040.5 21351.12 62554.95 35244.32 107276.4 40651.45 44046.09 64808.93 29529.51 62171.15 110483.7 58655.07 126227.3 70978.12 48336.23 326606.1 202576.6 173628.2 29957.72 39924.53 37009.94 55439.95 67669.44 40945.75 54149.41 114410.2 95981.34 53553.2 57784.96 51109.58 59160.46 45430.02 69957.95 Dihydrofolate 20752.4 30443.62 13065.05 21699.83 13443.75 0 55289.69 15072.24 40962.16 67661.42 35888.96 36549.95 66551.8 35407.22 10753.32 22910.45 76690.62 32511.43 25110.63 18110.38 45352.39 26998.31 27686.68 22576.2 15273.93 20736.98 27706.28 37208.81 18710.76 48163.11 22675.39 32527.13 30584.82 18921.41 28098.38 41566.48 37859.78 37220.35 31531.68 30073.3 66930.43 54413.74 9182.354 26271.94 21833.36 0 6368.901 13018.64 19891.62 48980.8 43109.08 22804.74 0 34778.57 22008.31 82238.29 19938.2 L-Citrulline 5199098 9803883 9375123 9420526 10218820 9716908 11490490 13182940 16283980 20782860 7344874 9710217 16554880 21053220 13830480 12183760 18671960 11250370 9509644 10620140 22575890 11973990 11103230 10820570 20024190 13733190 13464410 15719410 14269110 11123370 9280958 10529880 10124320 10327920 19137980 14300520 18371050 11640300 16138650 20557630 22301980 19550160 13385940 11363520 10176970 12493380 8660288 10733090 9462328 17489050 20365470 10834640 6996150 22465920 15628870 14741510 21376570 Argininosuccinate 97822.24 202332 225104.2 236047.4 212840.4 110358.3 168913.4 112217.4 118930.3 164273.5 125731.2 72602.69 104006.2 285711.3 168617.4 100645.8 204527.7 140603.1 207637.4 178596.9 175982.7 110507.8 97225.91 234323.4 183314.6 112863.7 207880.1 203097.6 214785.2 137999.9 124802.2 170696.7 182046.8 125893.2 262207 170490 182326.3 203597.8 161811.5 176009 163456.4 205390.3 110482.6 218630.8 151884.6 187497.8 132006.4 154863 179291.9 105614.4 154066 57111.67 139166.5 166475.8 158205.6 256206.2 169624.8 Putrescine 93912.88 711933.7 174437 216392.9 108184.4 2767049 296253.5 1061933 118861 5399.815 531172.1 225857.1 47513.5 213667.1 374589.7 550917.6 114486.4 219208.2 252770.1 79427.79 20455.47 124326.4 83182.3 49333.69 37274.36 199688.3 163972.1 77173.28 48671.34 171108.8 248815.6 493098 765439.4 231168.8 16741.81 38674.91 239653.9 62886.21 34202.4 18300.72 34442.32 106985.3 124305.9 107551 239481.1 1163428 543349.2 123837.7 85913.96 48376.86 20731.22 312846.3 158104 121861.7 573900.7 534151.4 172126.3 Spermidine 1235147 1434782 1147612 1491008 1743492 3163150 964955.8 2473465 1567507 684060.4 1307503 1501284 4636396 1307603 1868467 1896105 3414726 3051975 1177692 1507981 1651447 1494811 1432646 2384010 1600615 1529686 1626410 1631218 1611856 1477571 1475779 3211424 2427049 3042295 2478538 1507231 822709.2 1890696 2801221 1779810 2414314 4031204 3556375 3804868 2332475 3431507 3796605 4355536 1948375 1833501 1857128 4502197 1921019 2753084 1994500 2930681 1959064 Spermine 101512.6 57220.62 7217.413 15900.86 131966.2 47253.02 66480.75 16092.68 30168.15 99639.02 128286.9 163989.1 160682.9 49641.93 48068.56 176477 94932.09 155828.1 134269.5 180236.3 69359.51 59637.2 17701.61 147176 78744.85 28593.12 44971.45 41402.11 276084.3 69079.54 154441 532696 254872.2 76273.94 465651.1 53390.14 76080.32 214423.6 196352.5 56266.61 86973.09 77225.63 140630 129771.1 53059.45 9799.989 203254.9 135790.1 206460.8 91028.96 259685.9 480500.2 93348.09 45396.08 38559.25 19999.18 11107.56 Carnosine 250824.9 613485.1 682929.5 639581.3 1337687 602939.9 517044.3 1357733 1211150 542020.2 370809.3 386232.9 386613.1 1098292 711243.8 664826.6 426837.1 742224.8 311988.5 847221.5 807991.3 1012345 497410.8 849619.5 889003.4 568900.5 469568.6 349985.2 176413.9 501747 575724.9 499181.7 569681.9 438781.4 557543.9 545516.3 482027.8 645734.3 1100700 716626.7 527137.2 766931.8 833389.1 543917.7 670192.2 518577.6 362357.3 881006.8 494859.3 562268.9 624890.9 740768.8 888380.5 828104.1 695341.9 1337508 751068.2 5-Guanidino-2-oxopentanoate 376817.6 376957 391426.6 425499.9 409193.2 417809.5 398809.5 479671.2 519024.5 410509.8 392923.4 376922.3 382128.5 707231.1 485287.7 433224.1 419715.6 394955.7 497238 488125.4 520703.2 476940.7 337618.6 564095.3 562012.5 361695.3 518917.7 359498 598403.6 456618.3 500745.3 533284.7 461787.9 296780 536952.1 538762.2 372978.8 411440.5 501985.2 500070.2 563710.9 745441 417605.2 321457.2 296922.3 385581.9 248192.3 337212.2 260670.3 425039.9 337642.2 296560.9 357984 441673.5 497237.8 461192.7 339928.3 Phosphocreatine 50720.29 33654.16 6916.213 0 32268.38 71619.34 19418.53 9563.898 14605 12968.89 21112.49 33643.93 57691.59 23319.22 17992.05 17921.28 15267.87 8725.633 17323.52 12683.59 7779.93 12433.14 5243.501 32976.86 12800.53 11571.33 105260.3 79239.6 20027.38 126220.9 23357.36 271480.8 154667.9 26132.1 15434.36 28605.44 30598.67 6720.671 57369.14 7203.16 9430.253 67401.99 8137.655 8815.015 17490.49 87026.78 20202.08 0 53763.74 8193.31 30098.07 35812.17 107386.6 21631.83 15107.13 30974.28 5886.92 Creatinine 1845013 1972387 2013040 2171786 1908327 2075407 1851245 1957756 1585941 2323110 1733400 2283679 1994508 2033736 1405641 1721622 1988238 1639251 2085700 1443373 2107932 2194945 2218476 2187164 2304091 1533273 2801717 1996568 1755486 1434063 2082853 2207541 2297401 1869243 2314963 2436736 2070126 2285479 2636820 2109025 2024509 2262624 2434460 2086498 1482041 2244070 1117454 2102295 1784663 2654654 2103515 2359882 1780174 2585694 2341575 1916524 2053127 4-Acetamidobutanoate 1343774 1465064 1424196 1877588 1378231 1213568 1198110 1452157 1531493 2569065 1589214 1655930 1841585 2324165 1753873 1313546 1940482 1332307 1333892 1544462 2729385 1558790 1407436 1594416 1930487 1233334 1538106 1401384 1718991 1492634 1170293 1552859 1362918 1276045 1538990 1517178 1854232 1386220 1936098 3042358 1988300 1892408 1521999 1311628 1271199 1306515 1104366 1317995 1227500 1606522 1590068 1409454 1353070 1724850 1376685 1503358 1521535 N-Acetylornithine 4096449 4771950 8608371 5867818 6946674 6465662 9317584 5806880 6917918 5807502 9189004 7671854 7768014 14799060 9142563 15885620 6583882 4455386 2819073 5059162 10041180 3327916 3387588 3704657 4568286 3962862 5592788 4886936 4697078 4666180 3380442 3780811 3799565 5714176 6367260 5314518 8882175 5229300 4849274 11092160 6797472 6808250 3487304 4080079 4538868 3634842 3547764 2181496 3280363 4424293 4116379 2607702 4054285 5933346 6185278 4498922 7855412 Guanidinoacetate 116311.3 93588.16 73215.86 124161.9 186232 329274 120533.6 200525.6 43639.07 19714.61 138540.9 191898.9 214753.6 60232.62 74426.3 72408.88 0 57964.68 104507.1 43435.39 67647.27 94839.04 93635.34 454452.6 116006.1 25564.49 54533.33 41316.2 50266.38 56309.18 70437.18 163998.1 233799.2 46929.34 142136.3 61472.57 10876.97 22353.37 196792.7 47406.46 50530.5 107249.9 163095.4 57604.42 83851.45 133399.3 70415.91 547176.2 88054.3 195515.1 108500.6 144628.5 56512.13 43712.42 208031.2 231464.8 20870.96 N-Succinyl-L-glutamate 5-semialdehyde 415397.8 635314 531038.9 488650.5 205061.2 430405.5 358293.3 321959.9 324969.3 742863.8 424246.6 522897.2 626048.6 390376 355094.2 491847.1 456141.4 302803.9 605897.6 346445.2 444019.6 565744.8 622370.7 463284.6 467198.3 208703.3 409403.4 229415.5 624122.2 466504.2 593654.3 514303 504080.4 264201.3 376419.8 249531.6 285522.8 339938.3 513737.3 543591.6 572486.9 528138.9 248783 263746.8 206291.3 440504.8 158948.2 486604.9 277877.6 665113.1 558886.2 423805.8 190107.4 342638.2 408419.4 410157.2 325000.1 Pantothenol 1478392 1743587 1907509 2203967 1551760 1583846 1438917 1777625 1899289 3662617 1417971 1559085 1717174 3944638 1277670 1313234 2076866 1048176 1048741 2780983 2824092 1531105 1283674 1687106 1878089 1171749 1374359 1118304 5214688 1179651 1085875 1057880 1764962 1317134 2734848 1365186 5259002 1798912 1248526 4687661 2343324 2525122 1724837 1261919 1574640 1354434 622410.7 2768170 2216720 1981333 3151401 1724741 1718678 1552390 1929472 1717698 1367304 5-6-Dihydrouracil 59305.46 85633.25 165723.9 105039.5 379301.2 158126.8 147601 347674.2 367265.4 179458.9 342844.8 234345.6 211543.2 304183.8 432425.9 248346.4 372624.1 534314.1 90719.78 123000 300945.7 134635.3 81276.77 296434.7 222975.7 197322.6 350702.1 189526.1 225501.9 72105.59 109247.6 119363.6 56307.56 601657.6 594697.8 450919.6 421396.7 508056.1 135130.3 383157.3 165576.6 155501.9 446164.7 339048 515367.3 235648.7 168028.3 86582.87 102926.2 82954.52 230569.6 62964.5 237753.5 241817.2 499104.7 222760.2 363728.2 Pantetheine 98410.41 118641.7 113192.4 99713.31 99846.04 128008.3 111921 108891.3 110044.3 571281.4 88323.9 124419.3 288168.8 169411 128933.2 96768.23 136597.1 109672.8 102856.2 111695.3 1286945 116789 109885.8 116261.4 107695.6 78578.93 131269.3 106205.7 111099.2 124582.4 120603 111963.4 132047.5 96626.3 96504.52 104045.4 259513.4 112852.5 110049.1 2883099 553866.4 127776 128850.8 128878.2 88401.59 105033.8 110653.4 123782.1 78791.51 108289.9 139235.9 155517.8 126948 140121.8 120739.4 127314.9 98383.55 L-Methionine S-oxide 908489.5 656112.3 789736.9 490082.9 415916 798821.5 1156509 345865.7 427960 720974.8 892929.1 909831.2 1459223 1115719 911535.5 3223324 1715692 337012.5 891295.3 577578.3 1058994 578147.2 648213.2 756307.7 572831.5 334115.2 529532.4 400102.6 776006.2 520335.2 722148.2 823716.8 737786.5 308404.1 666564.9 451244.7 637878.8 503832.2 720891.2 1032906 1108210 806549.7 421041.4 535519.9 402606.8 632684.2 403192.2 845801.7 522597.8 883943.7 827674.2 1040248 527501.2 776591.2 713810.7 602144.7 842683.8 3-methyldioxyindole 189444 192038 282862.8 400461.1 287327.4 597556.6 275974.8 276210.3 1040413 1944503 149605.2 251895.2 5206578 2978973 638082.2 280122.3 3728335 344619.6 202043.4 1090208 3403377 864238.1 384464.8 1262886 10868730 541900.2 343620.2 4650524 643230.7 229001.5 226322.6 214265.6 265365.4 190431 836914.2 307527.1 916911.6 431118.3 2510897 5563805 1912508 878953.9 181409.8 412242.6 292978.1 277133 165778.8 368764.6 304383.7 1679322 1411798 414382.4 324184 966806.6 408037.4 690526.2 1480994 Indole 546974.4 634401.8 731606 780816.7 679569.3 756094.1 725776.9 709183 616628.6 785627.4 417680.6 759469.3 645227.6 589433.4 535682.2 621788.5 582305.6 709053.6 638455.6 699773.6 662788.3 693122 709272 649007.4 750215.9 549016.8 869474.2 663040.1 496906.3 675271.2 653559.8 658991.2 872681.8 613797.4 660670.3 945464.7 822196.8 672562.4 846377.2 645367.6 703447.6 786901.2 610695.7 713771.5 504428.9 547019.1 494849.3 692816.2 566362.1 896551 759628.8 664018.8 640799.6 846928.6 691351.9 638767.7 625075.6 Indole-3-acetaldehyde 388374.6 892787.2 641729.4 781581.2 560055.5 725017.7 129622 622830.9 874777.7 256687.8 277731.2 1112345 560289.6 365700.9 739597 284768 779237 706373.8 434918.1 439998.8 1393614 1037829 495744.2 653631.7 534372.8 478157.9 582524.2 536956.4 194950.4 698151.5 336457.9 299132 1243143 318272.2 193218.6 325281.3 689346.8 892326.7 625073.1 417618.7 894875.1 1122351 399324.1 522621.5 493711.3 777796.2 333789.8 697394.6 490399.6 722386.1 205459.7 822364.1 896617.2 800129.1 730700.3 1172988 626621.1 Indole-3-acetate 51939.38 44437.58 68679.52 70162.13 51153.91 128903.2 29735.24 115912.6 35416.68 44207.56 53394.83 57984.95 64495.5 52957.5 28699.54 30305.14 54818.29 92777.13 44247.66 31349.47 49221.07 41744.62 62983.28 45371.67 52963.86 38498.04 35834.16 88198.59 50582.96 20297.79 42887.36 46135.75 114291.1 47599.42 56456.36 24046.91 19995.87 44421.08 56144.22 57638.14 82342.71 57294.18 49754.79 13817.15 29948.32 39797.46 20236.56 57560.41 33123.06 39989.3 33574.5 60662.8 34569.76 114192.5 40888.7 47177.77 9124.325 Indolepyruvate 123468.5 109418.9 102823.6 114624.8 232839.7 59037.28 53692.8 108855.9 50496.5 124271.4 80649.07 129850.9 169549.1 45749.69 73774.51 48247.74 49711.41 34456.96 111532.6 87579.21 127667.8 85073.69 99401.73 35758.28 28538.41 22813.1 31210.7 28133.76 72953.98 111781.7 96750.95 114025.5 122793.4 16183.46 27181.92 55187.03 31899.85 42129.21 75053.01 115544.4 153484.6 169199 28698.81 39432.39 37111.59 59730.5 22638.8 89565.91 62027.17 124779.5 45835.31 109582.2 29826.33 24380.17 39164.68 51936.25 27827.93 Indoxyl 635234.4 1477178 563944.1 2864615 1498688 1414281 931275.6 2336930 3920180 4962110 786335.8 1626988 4408018 5834632 2062812 256327.5 5841960 4049672 846747 2539262 8668241 3381024 1016639 6804168 3498937 1684966 733090 2753132 4186021 689732 1032387 1172140 3463890 1251520 4535028 1309619 3511955 3432780 183634.3 9913740 4718506 5580872 1425693 1282432 695810.4 886979.4 528075.6 1110839 2341637 3206029 7213470 2343316 539405.4 3310925 835753.3 652021.5 1473254 6-Hydroxykynurenic acid 506797.6 463988.3 494875.5 514898 787662.8 637072.7 571593.8 1053985 1067770 716207.4 808648.2 1048147 548185.7 1217359 687997.1 721186 565129.7 831319 461240.3 624388.4 588715.9 771658.8 620806.7 719759 1936431 493509.7 850908.6 924736.2 478075 618880.5 847947.6 612751.4 476292.6 545872.5 589931.2 864847 559888.1 518968.2 753025.2 433189.7 602170.3 758459.8 1011492 704419.6 740773.8 579061.9 599018.9 694891.9 426987.5 658518.2 571557.7 625451.8 841097.2 780120.2 593120.3 865272.2 659279.7 kynurenine 358758 441813.7 374097.4 474712.6 409012.6 384334.4 322312 393331 507269.3 429880.7 471321.4 446459.2 309394.4 486421.1 401737 338514.8 458239.8 348790.4 451177.4 409597.8 410078.8 392928.1 421217.5 450136.4 552586.7 279013.8 468270 347548.1 413472 541414.1 446848.2 405302.8 397273.2 405456.2 412632.5 393265.3 473587.4 503090 514325.6 476064.9 330541.7 501286.2 357274.8 457523.9 397497.2 474004 277889.7 485118 344903 427045 320389.5 331997.5 468745.2 398700.5 467266.2 457380.1 430193.5 N-formyl kynurenine 78605.62 365900.7 184015.1 148977.7 128285.4 70006.16 103679.8 53563.52 75555.63 76579.44 128106.9 177697 75213.09 77466.98 86612.55 82745.69 69590.09 125410.8 163543.8 212273 60226.92 155726.5 71554.48 74469.26 93542.27 105011.2 290615.6 119436.2 248079.9 277355 163222.5 165055.6 82404.95 164473.8 80230.94 157661.9 67330.71 70569.26 65069.67 57588.39 54630.81 70057.12 110800.8 307124 169569.5 133400.5 125184 69647.67 369315.6 67580.98 74763.09 74392.59 149476 69423.9 93760.52 482131.3 187482.7 Anthranilate 1890651 2293462 2354201 2485979 1726372 2019486 1257018 1917637 1429321 2842109 3261127 3193726 2723566 2008910 1480287 1311804 1640007 1317401 2488753 2300332 3356306 2776926 2594503 2236664 1674204 1845264 2012905 1792253 1997198 1485725 2070192 3032376 2442172 1474420 1709223 1322290 1983030 2297816 2985450 2695308 1917892 2967099 2888378 2170610 1660762 2229261 1536777 2383754 2877377 2789655 2357785 2932597 2318186 2238588 2274533 1810909 2001748 Hydroxyindole-acetylglycine 76357.59 77311.43 59618.63 79524.27 104362.3 91100.79 99607.65 101515.9 85328.12 116202.2 73471.66 80594.46 87660.98 79347.98 79831.3 91668.07 91858.68 92928.1 96740.09 72794.84 84347.66 75547.33 72424.43 55168.75 77012.78 59614.72 92030.87 42339.8 78984.8 89962.56 79503.72 82189.14 68056.23 59912.51 72893.19 82963.84 68334.76 75499.49 97610.03 94023.75 115521.5 102450.9 65312.36 67210.35 64426.01 78673.7 57600.92 66575.04 49108.63 89252.25 83198 56005.44 83967.09 66369.3 81134.68 92488.15 75919.82 L-Adrenaline 702617.5 901933.3 1057716 1003441 770407.3 723560.7 788602.8 664587.9 898134.8 873882.7 1000606 716390.7 641816.1 861459.1 904412.9 723388.2 809640.5 661941.1 903361.8 935827.6 890544.8 1028660 841143.5 1012281 1103743 804040.2 880816.1 682781.7 897884.9 836516 879703.2 737432.7 863702.2 845010.8 819733.3 958615.4 899910.5 1013849 758414.6 737564.2 856011.7 1055634 929953.1 783491.6 805314.6 801856.7 585645.2 973825.8 943490.7 962637.3 868570.8 656144.1 924044.2 1140459 1085604 1242781 921784 Dopamine 1067876 1125134 1499067 1710708 1382444 1036741 776609.6 1078380 1643694 1980337 1357943 1658147 1027281 1793226 1715151 1392282 1691611 1408075 1268978 1586754 1694435 2073199 1511240 1631836 2075389 1360982 1428117 1101542 2237004 1533869 1501502 1267262 1295879 1025810 1716307 1555374 1534189 1729534 1920106 1620126 1592560 1946302 1520467 1426424 1576355 1230066 1079241 1485465 1628249 1551895 1741261 1308835 1684334 1582350 1358231 2099588 1723190 Serotonin 183877 347636.2 421800.5 347055.2 501806.6 1144274 240375 597320.3 545684.6 211814.8 190333.2 347379.6 435854 386140.2 549950.6 288757 479525.8 466632 316098.1 317105.2 522739.8 401631.6 284027.4 515630.6 347557.9 284312 311215.3 325179.3 259520.6 487937.8 211000 169293.4 622645.7 256480 280568.2 286697.6 414552.5 513712.9 342236.4 271552.2 438367.5 516993.7 377254.2 349746.1 315743.9 561003.8 270446.4 298829 298833.5 333345.1 172015.8 416594.5 577035.1 517759.6 566329.8 610335.6 500299.2 Ectoine 1369566 1840672 1696293 1794333 2093400 1829573 1286809 1651151 1487883 1883120 1749892 1317180 905122.5 1390760 1469282 1297468 1340357 1102182 1257148 748069.1 1636769 1374466 1141479 1736587 1479451 964325.9 1483869 432578.5 1044781 1553926 854002.6 685576.8 1531709 1277097 780040 1134463 1550187 1535013 1306174 1514166 1450530 1481114 1775138 1353671 1707265 1264619 1108546 1838670 1150512 1487523 953954.2 1491038 1605103 1548693 1165445 711187.1 1072485 Acetylcholine 30727090 37444310 34091960 35600480 32655010 46641280 28221340 29085450 35695740 37943210 40713790 38112360 30442890 39611240 34534860 26903210 52777270 30856720 29847720 40868920 52918530 42792020 38502620 31177440 35796160 26458690 34857540 23789050 45405050 44493520 33980600 33346720 35477810 28144400 41586330 29495730 31835190 33565110 39951430 36138300 32627050 41687920 30434370 35705180 31824700 30806210 24196970 32897680 35656660 38103790 36426140 28622560 37338030 29927090 33807280 42408530 29858130 Choline 37544560 27027740 29741160 26208850 35429920 56061370 59030610 32461280 28623900 31074480 38744050 43497220 36222590 35317180 43820380 67432630 49179190 36533200 34966350 36864380 25166760 24704160 19887730 29940940 27390130 35500630 34301440 27890770 23867580 33877530 43744240 52036530 35257240 32519310 34150960 30497960 27468660 38744500 27010380 27046060 37539300 26824710 33317140 33079210 20293140 23799770 19354790 30496160 39563070 37732400 32678370 54658640 20903210 34578680 34908150 26967070 31607030 L-Carnitine 2389888 3795413 2984008 4133383 2949350 3003749 3401898 3797912 4471452 2538625 3843601 3348484 3202940 4733886 4372468 3187659 3953992 3364362 2559853 3494081 4342614 3287295 3104117 4390870 5150534 3470622 2826618 2619836 2345084 3134344 2381624 3637126 2832767 3325886 3210136 3559349 3046241 2744004 3233079 4373114 2920118 3415584 4712336 3099666 3713011 2360663 3139492 3810551 3003615 3538436 2719237 3298270 4633226 4445894 4393273 4911638 4260622 acyl-C2 (acetyl-carnitine) 2021809 3035864 2596241 2869711 6583280 3452261 2255127 5405346 4690684 2377101 2128074 2993279 2029385 3280543 2681043 2500102 3067293 2033218 2559029 2538212 2652344 2922250 2222066 3152724 3274480 2524689 3078198 1790504 2439173 2537319 2302960 2476603 2465140 1859799 2883369 2490508 2850005 2876435 2862559 2583745 2685236 2668967 2851208 2561116 2612982 3112325 1643579 2847454 2054440 2854087 2415772 2081248 3027545 3573065 2871067 3840281 2702891 acyl-C3 (propionyl-carnitine) 851319 1635095 1636917 1619677 1578128 1519669 1460737 1854964 1976871 1513994 1586862 1071621 1448820 2160630 1558134 1521214 1734543 1329345 1198645 1326663 1619986 2117490 1309820 2074410 2171370 1424918 1682705 1251600 841275.2 1186282 1377778 1174931 1252888 1414403 1949221 1472629 1431843 1819458 1708078 2058930 1560175 1585505 1765175 1428742 1497981 1336071 964342.9 1730282 1319156 1763170 1621303 1462901 2180224 2231548 2037157 2764820 1974630 acyl-C4 (butanoyl-l-carnitine) 228181.2 311526.5 352528.5 387874.8 360217 307527.1 299383.7 422220.8 444485.3 438024.9 422994.1 202032.2 348028.4 444697.7 441925.9 405226.2 400771.3 311322.8 273280.9 362067.3 564278.2 545357.5 343189.2 495895.2 433166.1 345543.2 444204.1 406875.8 151479.1 365845.9 322046.2 284444.9 344949.6 371663.7 507976.5 488106.2 330180.9 529746.6 494263.5 469078.4 441940.1 405126.7 471861.5 451102.5 332872.5 353071.8 309257.2 448426.2 249786.4 346753.5 443619.6 286793.2 477327.6 512800.8 348661.8 473663.2 411152.1 acyl-C4-OH (Hydroxybutyrylcarnitine) 297133.1 182154.3 350496.2 7435294 215276.7 334644.1 176396.5 202242 103828 78043.44 1677448 293497.8 78716.57 142021.1 112996.4 348716.4 96842.43 133457.9 997953.5 987993.8 102332.9 94535.81 127796.1 98305.4 117244.3 115099.7 381941.8 137469.6 158819.4 398837.8 197430.9 1060277 265214.3 152652.9 244790.9 174525.9 88643.41 117574.8 103361.6 69898.54 133975.4 90092.1 196540.8 156846.5 89394.44 4563564 258100.3 124715.5 97764.31 196454.8 382722.3 127224.4 70399.91 186077.2 386468.5 100311.5 103834.2 acyl-C4-DC 753268.7 1186560 1310995 1270902 1185174 1211937 932001.3 1370200 1398684 966484.8 1132677 1130486 1096559 1699542 1187136 848775 1499137 1135202 942772.7 924078.8 1502064 1365474 1059282 1677098 1941890 1092060 1319962 924178.2 627497.6 973793.7 1105346 1021656 1299553 1106557 1335727 1136090 1167383 1342601 1539500 1450549 1510557 1319120 1606582 1182858 1182390 1332729 730966.4 1542112 890912.7 1477957 1037763 1272236 1400518 1864840 1451289 1858713 1497108 acyl-C5 (isovalerylcarnitine) 125044.5 109107.1 98113.96 122565.2 145922.1 128379 126444.2 117562.8 134180.5 138611.6 129830.2 122995.9 117760.5 144023.1 130113.8 109421.2 125325 95640.16 119946.7 180965.8 121807.5 141019.8 105084.4 135717.8 122698.3 118225.3 108682.4 125545.6 328596 190743.4 110658.1 115620.5 113024.7 83830.62 141070.7 137070.3 132700.5 132464.6 85234.33 124649.4 142561.4 141867.2 98999.24 113827.8 121398.1 109862.3 134239.4 106952.7 153378.9 136650.2 107569.3 87302.38 123947.4 129219.8 99264.6 143564.6 160386.1 acyl-C5:1 (Tiglylcarnitine) 140812.8 132705.7 158577.2 186526.5 220987.7 192686.4 153824.7 192377.6 194846.2 228395.5 127669.9 118685 187752.8 280784 188708.8 192365 205622 211015.6 161813.5 160736.9 252662.5 251321.7 175385.1 207125.6 237352 188411.9 232917.2 159380.7 255799.2 157529.7 232957.4 123085.8 174392.9 140133.8 246486.7 177909.5 164512 281380.9 169087.3 145588.9 200515.7 246723.1 227046.1 93128.81 192376.3 188790.8 99135.04 178881.4 173366 175754.4 190915.7 170680.3 260375 264945.6 117887 300526.9 135053 acyl-C5-OH 166465 169930.9 153987.9 114891.8 162389 201705.8 179945.7 280551.2 259131.8 161729.5 161802.1 168292.2 164837.1 236901.3 198225 187530.6 158025.2 134778.7 84908.7 124204.1 129601.4 226358.5 170609.4 256499.6 246689.4 168187.6 290368.9 146013.8 182727.6 213396.6 150577.9 122305.2 169806.6 238078.9 273973.7 160178.6 195331.3 268796.8 217378.9 180229.6 260624.5 202451.6 261590.4 194435.9 155499.5 195155 108061.9 224442.8 94969.72 153359.6 161877.6 186837.3 222191.9 272988.9 153372.9 235168.4 153586.4 acyl-C6 (hexanoyl-l-carnitine) 74196.46 67249.97 61998.91 91536.03 124465.2 183446.2 174337.7 69033 54343.71 94541.38 91374.69 130140.6 126961.8 56868.9 72348.73 121483 107303.3 71142.4 76508.35 87019.46 75098.23 81304.41 59796.89 72433.36 61198.57 48288.59 60799.93 68196.45 78784.87 85292.65 65926.15 130458.5 97460.45 85591.35 112536.7 117418.5 58392.49 77957.19 91206.66 91253.76 72504.1 138127.6 155110.4 104157.8 101651.7 81530.31 86273.6 92756.23 191812 73909.52 75739.14 79955.28 79081.66 67588.32 67817.51 77000.09 91394.07 acyl-C6-DC 32600.2 59562.02 35432.66 52231.97 57263.54 37761.87 52094.68 53083.09 65578.49 61102.05 57176.36 61573.02 39537.07 51453.81 48071 50262.29 49073.73 50829.28 59323.56 53981.2 48612.43 66761.63 47480.9 46225.61 43882.54 54509.09 50313.31 51155.39 41335.13 73626.2 56905.77 48239.03 39010.07 46855.38 54092.61 45927.37 45480.28 56726.5 46927.03 39933.05 44279.54 66802.3 41888.36 62780.3 45604.08 30022.48 40315.12 39582.58 43258.52 48759.96 43488.66 61728.76 56989.69 35326.02 39355.89 58540.36 46521.72 acyl-C8:1 (octenoyl-l-carnitine) 35182.78 29038.66 39780.71 41130.62 57674.41 36302.07 35354.34 48103.17 44326.51 65103.5 30296.22 48212.77 41476.03 33417.46 40958.86 32387.23 42701.7 37272.81 42769.67 31599.03 44806.02 56009.14 35120.81 29637.65 36894.36 36297.39 40902.2 51983.56 24233.19 56594.44 43615.17 26622.15 42193.78 37820.99 44414.73 38257.56 46217.58 47419.89 44287.72 32825.98 49081.86 42934.98 39332.62 44187.72 44745.62 40790.5 34574.83 26039.07 39360.65 40592.51 35848.38 44391.49 49841.83 43994.79 31483.91 59787.38 45948.45 acyl-C12 (O-dodecanoyl-carnitine) 1873965 1714315 1595063 1951306 1718980 1168304 1452869 1166990 1259742 1770511 1519938 2265456 1455108 1630061 1379068 1246478 1495007 1171998 1673530 1609869 1438712 1627075 1663446 1330901 1070152 1551843 1408346 1706046 1773124 1783321 1568433 2303241 1810108 1377285 1893591 1248440 2102111 1654570 1549552 1758267 1916996 1896228 1173900 1760682 1369303 1795188 1299527 1514429 1281585 1900480 1684820 1436008 1686446 1542995 1822162 1448616 1643523 acyl-C12:1 (O-dodecenoyl-carnitine) 8315.812 21794.87 7235.876 4949.109 2382.425 16297.1 8232.935 1424.57 3804.057 5321.724 43865.88 10823.28 2648.457 1701.621 8076.168 6988.083 1812.978 1371.574 12183.39 9998.046 1486.64 1706.298 3820.779 7084.256 8346.056 1390.595 3288.709 1261.407 2989.972 7553.236 6548.891 12568.36 4382.905 1431.693 1194.172 1825.628 3699.123 975.9404 10238.64 1607.601 4758.197 7043.748 4517.888 4604.181 3878.85 2696.827 6353.936 5344.196 2466.385 5667.694 3013.091 3464.614 4375.048 1064.784 3738.007 4759.692 3053.088 acyl-C14 (O-tetradecanoyl-L-carnitine) 146847.3 77730.27 71678.81 88435 110266.6 423650.4 187730.4 166163.1 23788.31 23860.09 120033.9 306709.5 32226.24 47243.04 23310.87 399014.9 13273.37 131170.5 126011.5 55631.89 9256.835 81291.09 65990.9 61636.5 77363.15 45633.12 93587.48 36437.09 80665.66 65928.77 223220.8 402896.3 257496.4 92766.91 198881.9 140967.2 7519.36 68532.91 393946.5 9927.684 38091.49 74825.16 274852.4 117152.4 98316.69 150294.1 47596.69 71363.1 203878.6 64458.27 555732.2 190033.6 78791.8 101394.7 60725.39 31887.28 26768.18 acyl-C14:1 (Tetradecenoyl Carnitine) 102161.1 92402.88 63435.96 105157.9 85713.66 300732.3 220502.6 68844.69 27555.28 60715.13 122961.4 299656.7 30539.55 65067.8 29272.06 774104.8 44818.87 41624.38 173443.8 104246.3 45737.97 70226.2 51385.52 61641.45 60540.79 61129.67 93119.69 30464.86 57969.69 86928.91 549293.8 541425.4 196129.6 37074.75 171399 221145.6 45254.34 84582.7 417205.2 38731.33 32593.2 80608.59 304998.6 148609.3 125408.5 131354.8 58838.67 36876.94 204056.4 101135.9 605528.3 225747.5 94360.34 90173.15 72879.98 54090.86 37142.03 acyl-C16 (L-Palmitoylcarnitine) 53075.33 49669.66 42048.95 44116 61652.48 198932.8 45426.74 110254.7 25365.65 30326.81 64814.58 108326.1 34077.93 39277.11 23334.44 164877.4 22678.47 108077.1 70650.19 34439.13 16646.16 53110.86 61481.39 54925.26 37925.48 26177.29 44811.36 31507.62 50591.99 19411.29 129109.6 107977.3 167787.2 114234.6 100003.9 59467.86 29667.85 72715.7 143483.3 12781.68 26243.37 68664.31 138317.1 79022.13 32941.1 120723.3 28480.93 54101.64 61723.72 55999.98 166233.3 106405.5 38105.51 102789.5 74612.17 36974.46 31223.33 acyl-C16:1 (Hexadecenoyl-carnitine) 69215.1 64440.18 35465.56 74097.23 123701.2 217488.4 132153.8 52692.64 26724.2 24257 70509.98 137695.4 16496.32 38515.46 20772.22 492042 4425.749 63880.12 78192.57 41454.03 5823.993 57318.86 73798.24 67389.66 70823.38 46046.8 70630.38 22145.28 82801.34 31201.5 292860.5 266343 133288.5 101222.6 118558.6 138230.4 18748.38 79166.7 306346.6 6366.656 19006.98 69161.22 156938 145871.7 67531.98 136389.1 33975.98 38121.78 112056.5 44608.24 496066.8 147605.8 88369.13 58376.99 68151.41 52179.77 24641.94 acyl-C18:1 (O-octadecenoyl-L-carnitine) 47717.94 60085.22 28664.58 48197.58 102343.1 143704.9 58168.27 87353.48 41446.68 33962.24 66241.74 81243.32 39063.52 45776.86 33978.97 195291.5 31548.61 110085.9 73871.41 51020.19 14334.28 65309.11 65993.84 59773.19 54849 36333.36 54969.28 34551.41 80241.34 24937.35 121501.2 131396.8 107219.1 102844.2 122228.8 65558.96 31441.78 103552.7 180515.5 12625.08 30809.5 94671.41 138837.9 91097.34 40161.52 87246.85 19412.56 56287.44 71454.28 45718.45 245437.5 87658.5 50169.04 74814.88 93396.66 39312.87 36787.36 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name CmpdID parent medRt L-alanine C00041 90.05499 0.645478 L-arginine C00062 175.1183 0.6315089 L-glutamate C00025 148.0605 0.6507073 L-histidine C00135 156.0768 0.597219 L-leucine/L-isoleucine C00123 132.1019 0.6764091 L-lysine C00047 147.1128 0.5946397 L-methionine C00073 150.0584 0.6744831 L-phenylalanine C00079 166.0862 0.6773059 L-proline C00148 116.0706 0.6667809 L-threonine C00188 120.0655 0.6502603 L-tryptophan C00078 205.0975 1.718486 L-tyrosine C00082 182.0811 0.6755308 L-valine C00183 118.0863 0.6737884 AMP C00020 348.0698 0.7020923 dAMP C00360 332.0748 0.6995777 Adenosine C00212 268.1033 0.8730927 Guanine C00242 152.0567 0.6718273 Cytidine C00475 244.0924 0.6614048 Cytosine C00380 112.0504 0.6467662 Hypoxanthine C00262 137.0459 0.6765552 Xanthine C00385 153.0408 0.6760875 Allantoate C00499 177.0609 0.6151313 5-Hydroxyisourate C11821 185.032 0.640583 Urate C00366 169.0358 0.6768061 5'-Phosphoribosyl-N-formylglycinamide C04376 315.0583 0.6409704 Pyridoxal C00250 168.0655 0.6726074 4-Pyridoxate C00847 184.0605 0.6708184 Nicotinamide C00153 123.0552 0.6720911 5-Phosphoribosylamine C03090 230.0423 1.747456 5-Oxoproline C01879 130.0499 0.6512588 gamma-Glutamyl-gamma-aminobutyrate C15767 233.1131 0.6671 L-gamma-Glutamyl-L-hypoglycin C08280 271.1282 0.6727219 (5-L-Glutamyl)-L-glutamine C05283 276.1183 0.6579125 Cystathionine C00542 223.0712 0.6755968 Dimethylglycine C01026 104.0706 0.6600484 Phosphoserine C02532 186.0164 0.6462191 S-Adenosyl-L-homocysteine C00021 385.1231 0.6596406 Tetrahydrofolate C00101 446.1841 0.6614858 10-Formyltetrahydrofolate C00234 474.1804 0.6638721 Dihydrofolate C00415 444.1669 0.6640869 L-Citrulline C00327 176.1029 0.6475477 Argininosuccinate C03406 291.13 0.6744452 Putrescine C00134 89.10728 0.5889561 Spermidine C00315 146.1651 0.5604926 Spermine C00750 203.2227 0.5581879 Carnosine C00386 227.112 0.6694293 5-Guanidino-2-oxopentanoate C03771 174.0874 0.6697415 Phosphocreatine C02305 212.0415 0.6092203 Creatinine C00791 114.0663 0.6725869 4-Acetamidobutanoate C02946 146.0811 0.6663795 N-Acetylornithine C00437 175.1077 0.6634464 Guanidinoacetate C00581 118.0612 0.6448632 N-Succinyl-L-glutamate 5-semialdehyde C05932 232.0813 0.7017308 Pantothenol C00864 220.1178 0.6808668 5-6-Dihydrouracil C00429 115.0503 0.6758614 Pantetheine C00831 279.1335 1.709081 L-Methionine S-oxide C02989 166.052 0.6527985 3-methyldioxyindole C05834 164.0705 1.812454 Indole C00463 118.0651 1.7677 Indole-3-acetaldehyde C00637 160.0754 0.6723492 Indole-3-acetate C00954 176.0705 1.876339 Indolepyruvate C00331 204.0661 1.725251 Indoxyl C05658 134.06 1.842703 6-Hydroxykynurenic acid C08480 206.0449 1.715592 kynurenine C00328 209.0919 0.6721615 N-formyl kynurenine C02700 237.0846 0.873772 Anthranilate C00108 138.0549 0.672778 Hydroxyindole-acetylglycine C05832 249.0864 1.734003 L-Adrenaline C00788 184.0967 0.6735492 Dopamine C03758 154.0863 0.6744328 Serotonin C00780 177.1016 0.673637 Ectoine C06231 143.0817 0.6661736 Acetylcholine C01996 146.1176 0.6721845 Choline C00114 104.1069 0.6346508 L-Carnitine C00318 162.1124 0.6654194 acyl-C2 (acetyl-carnitine) C02571 204.123 0.6752709 acyl-C3 (propionyl-carnitine) C03017 218.1386 0.6758923 acyl-C4 (butanoyl-l-carnitine) C02862 232.1542 0.6730487 acyl-C4-OH (Hydroxybutyrylcarnitine) HMDB13127 248.1501 1.728013 acyl-C4-DC HMDB13133 262.128 0.6715382 acyl-C5 (isovalerylcarnitine) C20826 246.1699 1.762811 acyl-C5:1 (Tiglylcarnitine) HMDB02366 244.1541 0.673397 acyl-C5-OH ac107 262.1645 0.6752376 acyl-C6 (hexanoyl-l-carnitine) HMDB00756 260.1853 1.840059 acyl-C6-DC ac109 290.1593 1.751528 acyl-C8:1 (octenoyl-l-carnitine) ac111 286.2011 1.743713 acyl-C12 (O-dodecanoyl-carnitine) HMDB02250 344.2792 1.792907 acyl-C12:1 (O-dodecenoyl-carnitine) HMDB13326 342.2653 2.447896 acyl-C14 (O-tetradecanoyl-L-carnitine) HMDB05066 372.3104 1.994452 acyl-C14:1 (Tetradecenoyl Carnitine) HMDB13329 370.2947 1.957403 acyl-C16 (L-Palmitoylcarnitine) C02990 400.3416 2.068676 acyl-C16:1 (Hexadecenoyl-carnitine) HMDB06317 398.3258 2.013333 acyl-C18:1 (O-octadecenoyl-L-carnitine) HMDB06351 426.3573 2.087613 METABOLITES_END #END