#METABOLOMICS WORKBENCH micaelaroy_20211228_054522_mwtab.txt DATATRACK_ID:3015 STUDY_ID:ST002039 ANALYSIS_ID:AN003317 PROJECT_ID:PR001288 VERSION 1 CREATED_ON January 3, 2022, 8:05 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 (Brain) 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=AM6-1 SUBJECT_SAMPLE_FACTORS - 2 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM6-2 SUBJECT_SAMPLE_FACTORS - 3 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM6-3 SUBJECT_SAMPLE_FACTORS - 4 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM6-4 SUBJECT_SAMPLE_FACTORS - 6 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM6-5 SUBJECT_SAMPLE_FACTORS - 7 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM6-6 SUBJECT_SAMPLE_FACTORS - 8 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM6-7 SUBJECT_SAMPLE_FACTORS - 9 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM6-8 SUBJECT_SAMPLE_FACTORS - 10 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM6-9 SUBJECT_SAMPLE_FACTORS - 11 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-10 SUBJECT_SAMPLE_FACTORS - 13 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-11 SUBJECT_SAMPLE_FACTORS - 14 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-12 SUBJECT_SAMPLE_FACTORS - 15 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-13 SUBJECT_SAMPLE_FACTORS - 16 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-14 SUBJECT_SAMPLE_FACTORS - 17 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-15 SUBJECT_SAMPLE_FACTORS - 18 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-16 SUBJECT_SAMPLE_FACTORS - 19 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-17 SUBJECT_SAMPLE_FACTORS - 20 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-18 SUBJECT_SAMPLE_FACTORS - 21 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-19 SUBJECT_SAMPLE_FACTORS - 22 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-20 SUBJECT_SAMPLE_FACTORS - 23 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-21 SUBJECT_SAMPLE_FACTORS - 24 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-22 SUBJECT_SAMPLE_FACTORS - 25 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-23 SUBJECT_SAMPLE_FACTORS - 26 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-24 SUBJECT_SAMPLE_FACTORS - 27 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-25 SUBJECT_SAMPLE_FACTORS - 28 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-26 SUBJECT_SAMPLE_FACTORS - 29 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-27 SUBJECT_SAMPLE_FACTORS - 30 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-28 SUBJECT_SAMPLE_FACTORS - 31 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-29 SUBJECT_SAMPLE_FACTORS - 32 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-30 SUBJECT_SAMPLE_FACTORS - 33 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-31 SUBJECT_SAMPLE_FACTORS - 34 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-32 SUBJECT_SAMPLE_FACTORS - 35 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-33 SUBJECT_SAMPLE_FACTORS - 36 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-34 SUBJECT_SAMPLE_FACTORS - 37 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-35 SUBJECT_SAMPLE_FACTORS - 38 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-36 SUBJECT_SAMPLE_FACTORS - 39 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-37 SUBJECT_SAMPLE_FACTORS - 40 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-38 SUBJECT_SAMPLE_FACTORS - 41 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-39 SUBJECT_SAMPLE_FACTORS - 42 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-40 SUBJECT_SAMPLE_FACTORS - 43 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-41 SUBJECT_SAMPLE_FACTORS - 44 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-42 SUBJECT_SAMPLE_FACTORS - 45 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-43 SUBJECT_SAMPLE_FACTORS - 46 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-44 SUBJECT_SAMPLE_FACTORS - 47 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-45 SUBJECT_SAMPLE_FACTORS - 48 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-46 SUBJECT_SAMPLE_FACTORS - 49 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-47 SUBJECT_SAMPLE_FACTORS - 50 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-48 SUBJECT_SAMPLE_FACTORS - 51 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-49 SUBJECT_SAMPLE_FACTORS - 52 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-50 SUBJECT_SAMPLE_FACTORS - 53 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-51 SUBJECT_SAMPLE_FACTORS - 54 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-52 SUBJECT_SAMPLE_FACTORS - 55 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-53 SUBJECT_SAMPLE_FACTORS - 56 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-54 SUBJECT_SAMPLE_FACTORS - 57 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-55 SUBJECT_SAMPLE_FACTORS - 58 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-56 SUBJECT_SAMPLE_FACTORS - 59 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-57 SUBJECT_SAMPLE_FACTORS - 60 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-58 #COLLECTION CO:COLLECTION_SUMMARY At day +4 post irradiation, mice were euthanized and tissue was collected, CO:COLLECTION_SUMMARY weighted, and stored at -80C until further processing. CO:SAMPLE_TYPE Brain #TREATMENT TR:TREATMENT_SUMMARY After one week of acclimatization in a pathogen-free facility, cohorts of mice TR:TREATMENT_SUMMARY were retro-orbitally infused with phosphate buffer saline (PBS) or 12.5 mg of TR:TREATMENT_SUMMARY iron dextran (Henry Shein Animal Health, Dublin, OH), twice a week for 2 weeks TR:TREATMENT_SUMMARY for a total of 50 mg of iron. After 2 days of rest, mice were then divided in TR:TREATMENT_SUMMARY groups and irradiated with 7, 8, 9, 10, 11 Gy of C-137 (n=5 per group). Total TR:TREATMENT_SUMMARY dose was split in 2 doses 3 hours apart. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Tissue was extracted in 1mL of methanol:acetonitrile:water (5:3:2, v/v/v).29 SP:SAMPLEPREP_SUMMARY After vortexing at 4°C for 30 min, extracts were separated from the protein SP:SAMPLEPREP_SUMMARY pellet by centrifugation for 10 min at 10,000g at 4°C and stored at −80°C SP:SAMPLEPREP_SUMMARY until analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 (150 x 2.1mm, 2.6 um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Samples (10uL injection for cells, 20uL injection for SUPs) were introduced to MS:MS_COMMENTS the MS via electrospray ionization with the MS scanning in full MS mode (2 MS:MS_COMMENTS µscans) and ddMS2 (top15) over the range of 65-950 m/z. Technical replicates MS:MS_COMMENTS were injected every six to twelve samples to ensure instrument stability (Nemkov MS:MS_COMMENTS et al., 2019). Metabolites were manually selected integrated with Maven MS:MS_COMMENTS (Princeton University) in conjunction with the KEGG database. Peak quality was MS:MS_COMMENTS determined using blanks, technical mixes, and 13C abundance. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area top MS_METABOLITE_DATA_START Samples 1 2 3 4 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Factors Treatment:Saline | Radiation Dose:no irradiated Treatment:Saline | Radiation Dose:no irradiated Treatment:Saline | Radiation Dose:no irradiated Treatment:Saline | Radiation Dose:no irradiated Treatment:IV iron | Radiation Dose:no irradiated Treatment:IV iron | Radiation Dose:no irradiated Treatment:IV iron | Radiation Dose:no irradiated Treatment:IV iron | Radiation Dose:no irradiated Treatment:IV iron | Radiation Dose:no irradiated Treatment:Saline | Radiation Dose:Gy7 Treatment:Saline | Radiation Dose:Gy7 Treatment:Saline | Radiation Dose:Gy7 Treatment:Saline | Radiation Dose:Gy7 Treatment:IV iron | Radiation Dose:Gy7 Treatment:IV iron | Radiation Dose:Gy7 Treatment:IV iron | Radiation Dose:Gy7 Treatment:IV iron | Radiation Dose:Gy7 Treatment:IV iron | Radiation Dose:Gy7 Treatment:Saline | Radiation Dose:Gy8 Treatment:Saline | Radiation Dose:Gy8 Treatment:Saline | Radiation Dose:Gy8 Treatment:Saline | Radiation Dose:Gy8 Treatment:Saline | Radiation Dose:Gy8 Treatment:IV iron | Radiation Dose:Gy8 Treatment:IV iron | Radiation Dose:Gy8 Treatment:IV iron | Radiation Dose:Gy8 Treatment:IV iron | Radiation Dose:Gy8 Treatment:IV iron | Radiation Dose:Gy8 Treatment:Saline | Radiation Dose:Gy9 Treatment:Saline | Radiation Dose:Gy9 Treatment:Saline | Radiation Dose:Gy9 Treatment:Saline | Radiation Dose:Gy9 Treatment:Saline | Radiation Dose:Gy9 Treatment:IV iron | Radiation Dose:Gy9 Treatment:IV iron | Radiation Dose:Gy9 Treatment:IV iron | Radiation Dose:Gy9 Treatment:IV iron | Radiation Dose:Gy9 Treatment:IV iron | Radiation Dose:Gy9 Treatment:Saline | Radiation Dose:Gy10 Treatment:Saline | Radiation Dose:Gy10 Treatment:Saline | Radiation Dose:Gy10 Treatment:Saline | Radiation Dose:Gy10 Treatment:Saline | Radiation Dose:Gy10 Treatment:IV iron | Radiation Dose:Gy10 Treatment:IV iron | Radiation Dose:Gy10 Treatment:IV iron | Radiation Dose:Gy10 Treatment:IV iron | Radiation Dose:Gy10 Treatment:IV iron | Radiation Dose:Gy10 Treatment:Saline | Radiation Dose:Gy11 Treatment:Saline | Radiation Dose:Gy11 Treatment:Saline | Radiation Dose:Gy11 Treatment:Saline | Radiation Dose:Gy11 Treatment:Saline | Radiation Dose:Gy11 Treatment:IV iron | Radiation Dose:Gy11 Treatment:IV iron | Radiation Dose:Gy11 Treatment:IV iron | Radiation Dose:Gy11 Treatment:IV iron | Radiation Dose:Gy11 Treatment:IV iron | Radiation Dose:Gy11 L-alanine 43988930 51577560 50395140 35296480 32798840 46833620 43630370 44639120 47833810 40199130 34781810 45596460 48640900 36928100 48191780 41795050 41430220 41153420 30871400 39937780 49259380 40773840 49306160 35636330 34922340 46762540 49386560 41429070 52867010 49180800 51648670 42586440 50439800 43880340 47262480 43712170 44037720 45830320 38860360 46512980 46929380 60975030 73406230 34787850 49835570 47599600 54960320 41500770 48353810 47059720 48833640 41988860 48844040 34275680 38141630 63506460 40130470 38612300 L-arginine 3344339 2474708 3357396 2993106 3033582 3159559 3443035 1939649 2489318 2829881 3411676 3180338 4295694 2722101 2653774 2164318 3373974 2652711 2817545 2856688 2785214 3707725 2663813 2169310 1833080 2301114 1706589 2956228 2380427 3654047 3335688 2106756 2052531 2757521 2463174 3511064 3080624 2567188 2838820 2772120 2806182 2646271 2081013 3869353 2092820 2876379 2674402 3526361 2708514 2336894 3417103 2978371 3473218 3321214 1824087 3187728 2988644 3433729 L-asparagine 341033.9 329156.5 530483.6 310559.3 340128.7 370721.6 311907.4 229787.5 278839.2 493301.5 267661.2 334204.4 493833.6 261555 369749.1 341171.8 315076.2 254583.6 292315 381780.7 348932.5 321653.2 350931.8 272049.6 130235.9 483358 523462.4 339605.2 546855.7 436787.4 292143.1 291979.6 231638.6 281974.8 367562.6 224222.2 323449.8 202416.8 520594.9 551565.2 471151.6 328798.7 382493.5 596989.6 301414.5 461186.5 497546.3 440049.8 426160.5 378590.8 318292.3 307615.9 285305.4 412796.9 288873.8 463915.7 307791 474316.2 L-aspartate 28742250 35543690 29218070 27718590 27432550 26021800 30484310 27833570 24277270 32823970 29093430 34175390 30432260 27267550 34142590 30394460 26057560 21591400 29458200 31388700 30046940 24892590 21414860 21438120 25868040 24708850 25461300 26247120 31247600 29029430 25733260 25586310 28325810 24307400 25567060 28208180 27169390 27488630 30296740 22484740 23303020 22916090 31704350 31967700 31367350 32557950 32099620 25857620 21729490 19106020 18720810 25634830 24435430 25497460 27563950 23646360 32861090 31922290 L-cysteine 5495594 4253438 8123842 3671537 4563940 6443444 9534243 5476330 3949382 5985400 7901198 6509138 5889710 10678890 4607202 6794442 9247579 5752722 5573517 5607182 5684052 6753014 5452703 4270830 5781886 4616436 4492336 3544048 4113747 11343820 5279342 4098043 4823574 4902686 6364486 6218842 6925748 5911610 6472392 4492340 5233326 7539874 3608948 13284440 7838286 5553138 6083646 4492540 4745088 7251792 3376370 6010208 5873674 7785384 3852185 3658364 7638524 3567736 L-glutamate 199546800 157113500 238789400 166973000 135797300 178344000 150880400 159000400 170839600 206219200 188125400 176452900 115913400 157459800 198028600 161307800 166798600 167016600 184092400 181303200 149231000 148237000 185539000 211492800 188199400 203738300 234640800 217850500 232153300 131106300 247168900 146248600 192680900 201537300 188548500 155653400 151215700 165864900 185493100 249619100 196121800 167604600 247423200 121790800 202136800 208756300 187754900 138726000 208080200 196269100 219002800 150853300 188611600 190767700 231573800 232548900 140823200 173796200 L-glutamine 140806600 137624200 141105500 108688200 119188600 137521100 128347700 153422600 144263400 126731000 116714100 143816100 117434200 113937500 147429500 150462900 133208100 142447400 132059600 142451000 156610200 142955600 137801800 136210300 119520300 162117400 148129200 238896700 158361200 128188400 148367600 127135100 121474300 132181800 138261800 207749300 134382000 115633900 130319500 124690000 154536600 164808700 132812500 197420400 133639600 163267100 156733800 251901300 172412800 166107800 150742100 151195900 141026300 120443700 161367200 212732500 130852700 150502000 glycine 5750090 3573831 5126492 5057212 12423760 9433536 5675698 4549358 4591154 4031098 6375510 12788400 17430400 14952690 3584795 13722090 5867214 6494416 5640928 9961581 4177527 11827110 4278060 4489446 4996802 4470168 4109333 4989976 4701036 17324590 4827014 4835723 6651882 5856720 4200390 7560006 10103120 6456540 12381700 4314568 4982414 6273690 4307716 20881370 5431116 4371914 7631608 3868371 4703754 4829170 3997869 6395904 5874380 6638492 4459181 5617682 9257080 12498410 L-histidine 5199702 17045590 5589390 5876366 7705718 6415624 8045960 10125610 5827374 13719420 7181184 8617125 8012994 7197446 13004420 6827260 7821392 8362126 7808330 7063784 14548540 7794452 11072380 5626398 6570300 4850806 5786186 6447182 4977772 7831446 5197514 6361764 6346872 6909974 2879943 11365210 7350030 6497950 8284600 4692137 5609282 4735060 5320569 10097570 6534746 5269386 5745904 26299030 5463316 3945471 5101996 6955068 6703690 6583188 3484653 5281978 9514819 6631010 L-leucine/isoleucine 35280090 59268270 42197320 38790820 32281240 37583750 42331710 37637580 34728930 40424560 41919680 39699650 43909820 29141100 38724600 36891440 35092260 34583180 25460750 33637320 41075840 38013290 35166510 24738130 26007340 37869450 29213040 50039130 33480650 41703550 38538260 36055680 37151430 35952950 50450880 53128360 44216200 37580860 24472110 37545120 43157410 42474600 55038340 38215400 33346420 40533920 43206240 51328720 33644670 32425420 29106060 40282590 44855600 38435530 37418590 42920830 39305300 30371840 L-lysine 6109678 7009700 5800210 5475940 6316280 5297176 6497804 4539767 5292180 5590934 6279638 6485464 6270282 4790752 6415150 5065986 5300724 5838198 5951222 5622678 5765260 6217574 5310986 5573048 4635246 5380110 4830815 6413834 4854876 5544234 5438144 4669488 5245722 5920504 4447497 6391980 5860302 5192304 5863354 4284356 6194382 5526427 5087338 4365536 4653312 4339442 6090484 8295700 4936172 3996462 5247118 4922678 6559826 6007764 3896096 6172564 6791440 5604772 L-methionine 13241680 15823200 13254300 11881470 9917836 11318460 13605840 8651767 8624627 13918620 12102200 6953162 11157450 8857527 11978140 9903204 9997173 12488980 9224895 9740580 12167310 7930742 9269727 6579272 7417160 8199712 6518446 11623780 17181370 11374060 13197480 10284990 9871931 9349679 5143134 19093210 8672167 11865380 8496979 9098082 12154200 17044510 15762370 11627970 8312838 12676840 12021100 15348720 17377550 10445330 8359162 11650420 15851730 6876666 7557356 11511260 9363012 4101396 L-phenylalanine 10588900 11691860 9619167 9005098 10978670 10641140 10474370 8812005 8123306 11644290 10591740 10923200 9587913 9905911 11343160 9423876 10355060 8452129 9281316 10446480 10073650 10543140 9678109 9923845 9504351 10471090 9387239 15767340 11738660 9815496 9036776 8493403 9300074 10343400 11183770 19381630 10475140 11322460 7716098 9505487 10811560 10551660 12985290 21731220 11083220 13021290 11069140 16124920 12555070 10749030 10320760 11344870 13374980 10639120 12430270 12474110 11612560 7113732 L-proline 33860690 72007880 32015890 32667270 24964710 31310250 34235360 31187770 30944310 38447560 29245420 31322870 41140400 23909400 36697900 26853160 30698020 29785820 28254480 26815660 34084950 24048050 32300390 23974740 22235060 27985040 33442680 38352150 33819290 35099130 33716070 33593980 31742900 27356740 38859900 32488490 33488350 32397080 19947420 34185220 27174340 33307320 44914890 28947690 33986250 34267960 39115060 37975410 29200090 30865560 28164630 32068560 26071130 33160370 28370320 37662040 28173040 15713100 L-serine 4455436 3366014 5627748 2461744 1986233 2619848 2298945 2205308 2357385 4318296 3380092 3615738 2956900 2570992 4126707 2719357 2485665 3106591 3078113 3547225 3926044 2929094 4453762 3828696 2385891 4780426 5161098 4444690 6015586 2604126 5489930 3106950 3274728 2949750 4000951 2376161 2797585 2725686 2909826 5591606 4689990 4653030 5400668 2625897 3559277 5098062 4660868 2567134 5392770 5476948 5168632 2781100 4799785 3618385 4562486 5882522 2585094 3305253 L-threonine 5170748 5017340 4744930 5969014 4272962 5168080 5548332 5324278 6144128 5524971 7642504 7192538 5640028 4073967 4630225 5153940 6518454 7173422 6179198 7043922 5537230 6007546 4617504 5135128 5131094 3662085 3929489 6311226 7028228 6568732 6269118 7405168 7993302 5653728 4804452 5811174 5681808 5784376 7595450 4335040 6009004 6640622 6168458 4124300 5537690 4940544 4945903 4653102 6003658 5575622 5597700 7674586 6334382 5584903 4238334 7661994 6186276 7030960 L-tryptophan 8025154 8702319 6439786 7009482 6939506 6342700 6819974 5937886 7195144 6731982 8142564 6513370 6356982 5083766 6554086 6121850 8317530 7711370 6674578 6636256 5558294 5862838 5211376 6735370 7769806 6050208 5948220 10305560 7495664 5079490 6782256 7741440 7640212 7396528 9708104 17156650 6817222 6986338 5730290 7149274 6544478 6866542 8273604 14852450 6855498 8227732 7787134 11982890 6479086 4487254 10400700 6666762 7859428 5637256 4646674 11525110 9233075 8141074 L-tyrosine 9064791 8613205 7639608 7190294 6431654 5471662 7005940 5264894 5898094 8727449 6987084 6142280 7049862 4329396 7326760 5206328 6176820 5478776 7702200 8987876 6832548 5350654 5456580 4991980 6902102 6424150 5144960 13516220 8456667 7070238 7359566 6245590 6068790 7195944 5121979 15410280 6523434 6722324 5454070 4399120 7383238 8968824 8636181 15571200 6341512 9355025 6276530 17241960 9333317 7909434 5073942 8325280 8892692 4745095 7337262 6052488 4992965 3549744 L-valine 28405950 44445710 29299920 28564800 25954510 28955530 32954210 29804100 27126370 30741730 30335200 29391740 33062060 19514360 30848160 27235790 24427350 26548290 24174240 19780290 29944420 27791680 25999020 20455990 24260490 25204760 23024360 26419740 25915210 25243270 27681590 25982890 25937160 28743900 37768690 35516350 29063890 32356420 20345900 26217960 31021730 29864040 35532100 22421150 26452920 27900190 29338340 33967170 24187380 24320550 23892250 27931480 29220790 26551190 26367000 32895490 32586440 19130700 Adenosine 38000130 50468840 43354480 13119660 12633910 17072990 14386320 32334340 46601300 89327060 29812150 10800750 13874370 5242548 58834160 8300120 25003710 35074740 57188270 29448880 67241950 17291850 47634540 39342080 63186760 107967300 79977360 95255320 44606620 10812280 43545070 19872470 9522663 35232840 23354290 23952920 7255446 21048060 13409040 36364580 46942240 44470560 82983170 3946401 30631850 59226920 38663710 35403120 58873340 58549750 36812050 40210050 63815550 76679330 87737430 42145610 22121140 11906140 Guanosine 5719212 4998004 7421338 6114096 5439078 7115400 8444599 5788482 4447513 7071258 6558498 5300064 6256042 5210272 5048838 6062266 6197520 5239008 6490570 7198974 5237230 4523694 5054684 4293142 6127212 5766212 4070606 4653086 4537756 5441766 5904866 6030764 6405472 7048028 4864530 6787328 7310430 7203252 5208994 4311122 5940198 4859950 4488994 6053806 7250930 4366536 4873524 3610673 4449756 5957058 4146581 6070178 5397891 4697480 4349848 4801066 8139084 5460406 Guanine 2406312 2241698 3369524 5161800 3208197 4917362 6451502 4975106 3145707 3107044 5796786 3935608 2569072 2744791 2427908 3592372 6290422 4644172 4808820 4946112 2638529 3453355 2379698 2843347 5642854 2937055 2268321 2607835 2157214 2419565 2887564 4079838 5881040 3714522 2163228 4917202 6021656 6739170 3755885 1937626 2872483 1890357 2363147 1952628 4704520 2393741 2408836 2233191 2174373 2866284 2246380 4955552 2611744 2040667 2141922 2197087 6514258 3393478 Cytidine 1317582 2204997 1032965 527147.3 609547.4 542232.8 508261.8 1194655 862385.8 2225069 761473.4 353983.7 91371.43 371469 1778296 248596 582943.3 1117065 1017988 542646.8 1337430 470762.5 1321111 1137369 969243 1292248 1652213 997449 1564347 132634.4 1797832 1335860 522567.2 1159394 1461656 619789.4 716924.2 796195.3 333549.3 1808905 930410.3 527257.2 1439038 124728 1488973 910742.8 1051571 1556390 1673729 1490704 1743296 987935.7 990748.6 1161525 1627605 1129658 709247.3 292274.7 Cytosine 413125.1 1190002 443261 417795.3 361839.1 390654.2 336698.4 762756.1 466893.3 985206.5 375141.5 108620.1 37443.24 166524.2 945746.3 87147.59 362180.6 502575.9 482777.3 463532.9 719515.3 288345.3 566755.3 719037.9 677624.7 608869.4 662775.2 663264.7 776710.7 57970.44 704271.5 438116.1 406645.8 616537.6 753252.6 278184.2 367205.5 543242.4 308238.6 852678.3 638361.9 365711.5 808767.8 24042.77 665733.9 470783 533969.4 880206.8 899195.7 1053228 703695.2 355568 652762.6 556484.2 815350 901208.8 295966.3 162059.4 Inosine 20490340 16262100 24292870 17480370 20307340 24995620 25146030 15637180 11464350 20822980 21852530 21179730 29874300 20300700 14484540 23339900 18009440 15032520 21161140 26862140 18403960 23156860 17408090 13706320 16571760 17754100 11896280 15659070 15125730 23508740 22015190 18193670 19364750 19963400 16715010 25442060 25229160 20841210 16588540 14127560 21258190 17455830 12849820 29516890 22504160 14708370 17816890 14456180 16489170 19547560 12843180 19390720 19042470 21072670 13426950 18034620 27559180 22516030 Hypoxanthine 188805100 183411500 171622800 162406400 167307100 195440600 243704200 126089100 103618100 169741700 185486700 180271500 173185500 150993600 127217700 177006100 156096400 122826900 155042900 175310000 134876700 149221700 113365200 110959100 125706600 119187600 84762520 112655900 120809200 223959000 167159500 166478900 178048400 206761600 139613900 242416300 232347300 181779000 150384700 99857980 130408400 121339700 78251500 184356000 189504800 114746300 123526000 136592100 75105080 100499000 84984640 156779600 141394400 187280200 86571060 111651500 207306600 155550000 Xanthine 2284290 2643836 1833959 1134536 1951840 1897256 2398829 1525784 1083931 2711381 1628672 2305006 1719229 1980313 1873360 1420021 1259109 1124636 1694437 1699368 2070690 1612780 1575808 1266154 966387.2 1933436 1307278 1468910 1589624 2771670 2757807 1790096 1405596 2181445 1645915 2979909 2255625 1693652 1690598 1148715 1967118 1881880 818800.2 2314137 1840978 1724127 2115992 2336300 1505972 1494873 1033816 1325426 1803916 2482408 1032232 1358848 1862096 1452736 Allantoate 2758704 3251238 2282679 1801237 1726916 1838029 2119280 2061364 2292731 2558297 2225919 2014110 2241785 1492178 3129168 1848847 1899370 2291105 2271677 1780306 2514156 2247851 2478696 2258736 2289851 2413588 2728330 2289775 2583343 1489392 2673022 1915671 1910007 2106268 2271142 2318519 1787228 1865170 1882850 2475430 2135176 1856598 3307839 1690404 2345993 2818864 1498873 2748082 2188144 1704750 2049794 1402827 2397713 2274920 2183906 2196643 2314336 1903073 5-Hydroxyisourate 17313260 20622030 16108950 13475120 14548680 18164440 16796810 18544540 17200570 14910370 15025460 17480740 17296120 15454330 17138080 18669350 15980760 15762700 17543480 16606580 17053330 17613750 17850870 14818350 15418180 18165560 17202520 24783710 18422680 16372610 16030110 15626690 16179230 16918830 18221030 31495170 17317720 17053230 14179970 15349980 17683100 20892400 19850340 26602770 17484670 20204370 20935540 30996210 17001280 17918310 17407410 17560180 15766940 17394900 19782450 25005180 19009180 15101010 5'-Phosphoribosyl-N-formylglycinamide 189459.6 80550.93 202368.5 318060.1 200129.3 246048 207336 93244.31 11900.74 336267.5 232169.9 311587.3 274403.4 269836.6 143798.5 288952.5 125262.6 147218 72617.23 210474.3 117084.6 72134.1 87476.05 185073.3 153223.6 286522 192950.1 120143 92326.25 87065.88 268002.6 112849.6 97812.4 392809.4 45175.95 186126.1 87194.88 108594.3 40107.76 289128.2 102755 226154.7 37612.79 206792.9 211430.3 149655.5 155029.9 73723.38 56992.02 129696 12939.72 167219 118621.9 385575.3 99628.82 67932.59 228858.4 121208.2 Pyridoxamine 5'-phosphate 41335.62 35141.79 27652.05 38224.66 46453 27285.03 32445.65 21130.41 33474.09 31257.02 32754.42 26770.11 40254.62 23127.63 28866.24 37291.16 56113.38 34798.95 31907.38 39824.01 38422.61 27288.33 35939.5 42878.12 52737.82 36004.77 35393.46 65314.06 58783.44 36671.74 33246.91 53168.16 58897.29 32145.62 48423.77 53828.49 50730.15 21228.12 35425.29 25680.04 40707.32 12920.14 49294.57 121317.1 45300.75 27672.94 37527.73 49091.39 29888.72 10163.87 67481.26 32501.16 44592.49 30880.72 19476.11 61581.39 41048.31 58644.98 Nicotinamide 85273740 91387300 71104460 53528790 84901400 103128200 90622550 95054310 101136400 80320660 87602580 83461880 123715500 71717060 39472080 99829120 77820500 93845100 103122300 52844840 76473210 103135400 54876740 50804860 78047450 67262360 53874710 51708240 47773460 93778220 73070760 101534200 85238460 103369400 55930240 125554000 67433320 98699490 74999530 48820400 56913680 65244760 62016490 104594200 73239460 65421180 59730960 60361760 36387830 55599690 37845530 91902550 102219600 75354790 57949720 61482930 98613860 59080050 ADP-D-ribose 546911.9 331199.9 391173.5 234398.2 838494.2 851976.5 457511.8 1062132 1290286 504354.8 687335.7 636297.8 1925650 477439.6 163329.7 1116819 698278.2 1287030 1242944 453283.7 519466.5 1716562 653447.6 454867 562137.2 406723.4 189853.1 198002.7 191400.5 600399.1 299509.6 1234719 733849.8 527613.7 117889.4 584546.2 366424.6 571367.2 844154.2 303783.6 214454.5 311436.9 522202.8 527408.6 263061.9 344260.7 121768.9 322929.9 193658.6 202229.2 282732.7 724053.1 625815.2 159270.4 437909.4 410378.2 619337.2 600828.3 Flavin mononucleotide 54199.07 62228.07 47848.48 41651.59 53590.07 50322.62 64636.73 39730.72 52695.04 42538.27 54890.86 43506.63 41530.82 35441.8 55716.64 53701.67 56636.56 41619.85 45793.97 48009.07 43248.7 45425.46 52402.91 51588.92 58043.31 35527.12 28250.92 42445.34 39689.19 48434.32 46248.62 55377.33 68266.21 64909.18 43465.28 86490.96 68407.7 56093.53 52824.1 36781.89 47826.09 33896.44 58202.75 44175.14 42307.42 22629.98 49667.56 40811.14 22323.45 32889.12 46156.94 69288.6 54543.09 59617.54 50856.14 59830 53297.14 70709.21 NADP+ 65615.45 48806.36 62280.05 68633.73 57696.67 39958.77 49076.75 32746.2 42839.37 32808.63 73534.65 56271.81 14527.54 19953.12 84511.53 47570.94 75855.77 62468.44 41867.53 82804.43 57326.29 33302.59 65329.84 77417.02 60571.17 60772.28 55974.64 72224.53 92338.87 47562.53 24012.04 37802 58471.27 19493.14 88694.09 33288.81 51743 48714.14 62760.53 61344.67 73771.74 63354.08 89492.65 21743.74 69151.95 28317.23 78928.5 61470.36 94258.35 48300.26 94412.91 42941.04 43050.55 30510.65 43552.64 78262.3 32060.37 28946.41 NAD+ 1315308 1440268 1552100 1370753 995800.3 888493.3 911996 763041.4 356267 881751.2 1277316 880883.5 123721.1 978550.4 1716165 913246.3 1170048 730891.5 577469.4 1137775 1204399 579630.2 1371070 1425599 1394626 1524391 1484422 1758626 1575055 904524.8 1397219 360016.7 1018299 352414.5 2193294 250167.4 1432275 815847.2 1076853 1899892 1770870 1224862 2535005 309357.1 1635966 1331549 1833709 1690622 1957503 1578775 2341467 1084509 1272804 837733 1420895 1508669 1031357 768915.8 6-Phospho-D-gluconate 2225010 3066903 1962354 1593381 1353882 1762450 1969408 2098246 2206162 2373716 2331715 1732718 1425365 1462218 2414902 1429424 1684696 1805257 2180206 1602115 2305801 1863840 1599321 1571531 1965209 2391017 1886490 2025811 1912782 1169041 2134319 1799761 1935190 2636497 2144842 1816230 1683093 1806350 1175650 1423514 1678914 1257951 2179030 850899.5 2145752 2502057 1995615 2254993 1078228 1350241 1591735 1893626 2290388 1750254 1956847 2364566 1824090 1023958 Glutathione 111178600 126472100 130000200 105787700 87686940 92110950 116114600 119299500 139023000 124810900 128248000 100020500 75486750 49223320 167759500 84724900 120483700 127150800 140921700 127229200 120396500 117013200 119090400 102374700 118389100 120104500 104237400 109119600 141792900 64891200 109148900 106464800 105248600 105373200 139687800 76056760 94611140 113260800 103159200 95356330 119877800 99036740 172289100 32833560 117559600 150928000 97236660 109742100 122583800 120636000 162036100 103078600 128651800 65146500 147566000 142941900 115676100 76555940 Cys-Gly 663635.2 825744.5 1008104 586927.9 502750.9 535671.3 769167.8 649902.9 1010197 853915.2 800238.2 680451.6 749430 406327.8 1126806 603639.2 744136 833051.9 968824.6 651338.8 850651.2 753162.2 721076.8 639712.9 730195.9 857343.2 703465.3 469928.6 891706.5 332248.7 833030.2 719637.2 672171.9 593856.1 741444.3 711415.7 528604.2 911508 709600.7 734946.7 726663.8 674743.8 1143152 447294.8 591704.2 1019092 753310 758951.6 864665.2 790227.2 911142.7 793756.3 910423.8 595562.8 1080559 714885.3 751046.5 385323 gamma-L-Glutamyl-L-cysteine 722461.8 938400.2 825809.5 1194755 521740.3 1227479 1948110 650013.1 539981.3 862331.7 1172803 816198.6 509406 676437.2 737180.6 568994.2 1156294 684345.2 871894.2 914594.4 572161.8 642332.8 418131.2 614106.5 1007952 496139.2 439005.8 522800 458199.4 460627.1 657380.6 638529.2 801520.5 1099046 644966.8 798850.4 666520.9 952271.2 575566.8 464050 463675.1 495786.4 553355.3 549922.8 1327677 527365.1 610819.9 436464.7 304946.6 403652 305219.2 674539.1 430944.5 571046.8 350874.6 476749.6 878726.7 643646.7 gamma-Glutamyl-gamma-aminobutyrate 823921.3 1041048 689577.4 1619784 2137858 1684254 2473695 1622184 1347259 784027.5 1616169 1500611 2067886 1961939 866304.5 1777130 2219046 2028438 1425562 1348784 764574.7 1543967 567580.1 1005211 1467677 859539.3 698687.1 693353.4 544418.9 1565520 720835 1144600 1068646 1616058 617520.9 1581307 1972576 2115110 1315242 631237.6 759803 695162.7 907266.2 1061107 1193324 794991.6 841485.7 991652.3 661974.1 546462.4 614432.1 1358027 895427.5 971043.6 794133.8 785087.6 2276053 1451896 gamma-L-Glutamylputrescine 31286.69 55705.02 22264.12 20037.56 110827.7 69730.41 39348.69 56658.86 33324.5 20767.03 51742.34 78164.73 126787.4 94914.66 28716.96 106072.4 54161.46 60994.06 41194.95 67223.66 23547.65 80752.15 21669.9 25461.92 65067.95 28182.2 18849.73 14977.72 22247.01 111691.7 25259.71 29654.68 36416.16 42142.88 24258.65 26346.74 72677.88 60098.36 51566.03 17432.87 34307.53 16769.98 22608.07 73435.73 39885.39 22726.9 48857.36 32864.81 15731.43 9568.925 21771.54 37025.97 46501.96 37022.96 36288.68 27709.53 103065.8 114632.8 Dimethylglycine 259719100 489083300 205445600 201244500 207784100 246263100 220012500 300813100 199455400 294594000 210163400 223358500 222957100 173347000 267179600 206357600 195612200 179672800 185967100 180544800 362277700 190179100 268317500 178193200 180372000 152211300 160468500 142470400 220235500 271550200 183970700 223764700 215223600 239233800 150686100 300702300 206128600 201031700 185202000 172072400 183508700 313593000 194170200 209530700 210600800 225362300 175454900 380903500 230884600 164691300 210459100 254055800 182476900 289099000 174642400 222025300 217836600 156246400 Phosphoserine 1886988 1417440 1613994 1537308 1250421 1682082 1364678 1327514 1534724 1514678 1595731 1530408 1187026 1461784 1265881 1672397 1251255 1432235 1321356 1333987 1219551 1544492 1188453 1341480 1904020 1433574 1807810 1487602 1995786 1314884 1704006 1284008 1768574 2219434 1350810 1263709 1360590 1858793 1516674 2100221 1519545 1376175 2327271 1130583 1476868 1370678 1236792 941843.6 1113395 1293424 1433241 1230164 1566918 1492990 1488336 1698571 1487835 904018.1 S-Adenosyl-L-homocysteine 445135.8 472046.8 551647.7 179761.5 308314.3 305249.2 422291.6 350780.1 375492.5 605291.6 376158.7 313618.3 393534.4 363102.1 444270.8 250969.1 331356.5 340926.7 365377.9 332331.1 472860.4 269532 336141.4 322544.5 246203.2 339434 248491 271830.8 348941.1 482622.8 364267.7 253440.3 382268.7 474100.6 387252.5 554753 493641.4 587307.4 433072.1 269893.3 340918.9 418140.4 294533.2 476116 519509.7 377931.3 445396.1 590171.5 699154.4 346635.7 392378.9 487572.2 433209 570597.5 476347.2 389019 574966.6 306719.1 S-Adenosyl-L-methionine 165474.3 268679.2 157151.4 120395.9 166867.5 181421.7 117812.7 142387.5 153741 147184.2 186357.6 164990.4 192921.8 135645.7 239264.9 171975.5 181354.3 215101.2 150692.1 168023.1 196927.1 165996.4 196135.2 161105.3 147763 125508.2 134399.5 129012.4 186193.4 198186.5 101579.5 141292.5 129656 126229.1 159022.5 143988.4 116576.9 151596.2 138047 131996.4 132405.2 148028.5 191685.6 178431.7 105639.3 147800 192380.9 190850.7 137943.4 106675.5 140640.8 143987.8 145680.1 99175.25 49503.53 144758.8 98516.74 128144.2 L-Citrulline 1087363 1024312 817606.1 1287979 890112.3 1445256 1375692 1323128 1300437 767697.5 1286358 1193450 1038528 991616.2 1008056 964151.3 1488802 952080.8 1220315 959677.2 743632.2 999539.8 714653.1 841127.8 1362529 563405.1 726439.3 701537.7 974417.2 727357.7 843120.9 1272812 1065266 1139401 928867.7 1134893 1448287 1408697 892971.8 920771.7 669206.9 843613 1106042 964064 987763.8 800215.2 929163.5 750426.2 740902.8 646731.7 931320.9 1130612 850182.6 787280.5 617588.8 821220 1238621 552763.3 Spermidine 877294 1246509 705407.8 591641.8 726424.6 569831.1 576706.3 505710.5 517395.8 588990.4 772263 648168.8 1201672 332736.1 891943.2 620608.8 431127.8 539846.8 761590.8 383072 413089.4 721906.8 438238.8 747650.2 452481.4 607771.5 696274.1 760612.2 664738.3 398312.3 503635.9 483069.9 598231.1 814560.5 706155.7 842815.5 673963.2 689200.9 667780.4 602565.3 731515 654854.1 947237.9 886268.8 699409.5 577612.8 725520 854077.9 611957.7 424032.5 593467.6 521853.3 783556.8 1095219 614319.7 797823.3 735081.5 248055.4 Spermine 230222.3 616534.8 170850.9 178450.8 85518.12 151659.2 153419.2 181535.7 87800.74 207738.1 161885.9 96614.21 115119.7 139163.9 333108.7 84941.21 107698.2 121144.2 208528.7 89255.02 135431.1 176337.1 128676.5 241282.3 168911.7 270682.2 325139.2 321860.3 302384.3 81394.48 182712.4 95336.2 245693.9 211203.8 258236.3 114592.1 119725.8 206496.1 155050.6 300889.2 171248.9 234242.2 338202 53636.48 346360.2 198015.2 196343.4 188214 184346.7 190219.9 225067.5 134533.9 112781.7 268703.5 271953.7 338431.9 78217.64 31701.01 Carnosine 1063907 25136850 3443502 1446373 2821823 1789491 1895980 11109400 1449066 12988800 1856423 2344751 2510642 2489450 15022110 2288921 1814762 2360116 1907954 2094459 23230850 3223234 16903970 1851623 1806610 815694 3725399 1518812 1198796 2961701 1248199 1798906 1910678 1748079 773454.7 3135722 1984606 1619761 2285858 3449780 1173154 1215486 2648368 4487758 3066277 1401656 1647189 36539970 1728499 928330 1140452 2048195 1706321 2623351 1637788 1587123 2901303 2015316 5-Guanidino-2-oxopentanoate 112131.1 280338.9 150792.5 219879.8 140536.3 191463 264559.1 177696 117763 54817.09 153728.3 215698 227866.6 121805.7 147709.4 180311 226014.2 304612.3 167912.1 231188.4 202593.6 174854 175451.4 123322.5 133541.5 164982.3 265175.7 114646.2 47958.08 168922.2 201856.9 77430.27 8844.613 83594.62 329157.5 173207.4 78252.04 202447 80103.47 272447.4 160572.9 87689.71 250254.4 192656.8 198586.5 142543.1 173205.6 192922 133818 111992.4 164368.8 175843.9 116453.6 47088.55 6597.3 164119 70062.93 177078.6 Creatinine 9135434 8723386 8157128 9283295 8242270 9989081 10634570 8612171 11118720 6899254 11353210 9363568 7647360 6941672 8243746 8128658 10504540 11274920 10413130 9281876 6846858 9387072 7393220 8313180 11516940 7277904 6553726 9677467 7793236 7404400 8048688 11316440 10590820 10884370 9099861 12432260 10706040 8712501 8717277 7745802 8324922 7086874 9039550 6508280 9644055 8778221 8929792 8355000 8289772 6162620 7649914 8472617 8421790 8291678 8628119 10154090 9412603 7806622 N-Acetylornithine 685031.3 868448.1 874201.3 880092.2 1066810 1373521 1194452 1275451 1365837 696982.8 619264.5 939791.5 600415.8 897425 1140093 1034238 1008228 922047 701352.4 675287.8 849451.7 891319.5 769146.6 999228 727074.5 1195696 893199.3 1182686 759856.5 562122.7 665632.6 538164 543867.6 1369636 638842.4 2057628 822593.4 927826.8 464160.6 713029.2 645472.1 937946.5 762992.2 1185814 1277830 1359408 1008986 1883396 790011.4 844445.5 592244.9 871414.8 935658.2 1152600 1216307 1114729 1100959 414462.2 Guanidinoacetate 802604.8 914521.5 670131.3 681781.1 1157982 861590 757932.9 524779.8 672658.7 640996.7 615554.4 1047624 976035.8 716473.6 728701.8 1099049 713604.6 600704.2 644668.6 595044.1 658583.6 890102.8 502292.2 646702.9 377049.1 516010.4 687196.8 523676.5 788602.5 1284012 641837.7 567510.3 660311.8 713022 574112.1 660926.8 1082833 626831.6 1038209 663367.9 659000.5 722233.8 562848 789571.5 496018 537065.6 723281.3 593510.8 584481.9 481248.6 509153.8 571464.2 703474.8 515387.2 359116.8 716002.2 1040405 1619446 Pantothenol 2561526 5737088 2406074 4901884 4323398 4598522 6273136 5599352 4626960 2853066 5173816 4335060 3491736 3397398 3291155 3701476 5454794 4541460 4499272 3558891 4557390 3604409 3673499 3320632 5681286 2650976 2168213 3631831 2331224 2232999 1967826 5146480 4543120 3960773 4016633 9342253 4839394 5431004 3420163 1931177 2746074 3428551 2566955 4058586 3470819 3064319 2945327 6448854 2992012 2334258 3739245 4276538 2578398 2987168 2688953 4024977 5821710 5013982 5-6-Dihydrouracil 564095.1 507655.8 444819.2 467749.6 317983.8 477655.5 778344.5 508549.9 605563.2 469732.9 559218.7 447576.8 487758.2 539450.3 415163.5 375867 529090.4 715385.9 367235.2 566971.4 426401.2 376985.1 416642.8 414011.2 656176.4 151743.3 312847.2 283696.6 335683 395465.5 238958.7 689635.8 772758.5 532073.1 527579.4 793549.5 572581.7 487517.8 370232.2 404749.8 542347.8 458330.8 451077.8 238686.4 496053.2 447598.7 327507.1 379824.8 431491.2 432797.9 308780.7 385351 462938.9 407039.5 469672 431812.3 603522.3 322503.5 Pantetheine 43483.7 60948.32 39087.21 61642.84 65907.32 60347.5 66111.45 60854.02 59430.79 52989.42 60547.44 57258.12 35405.42 32138.77 31593.49 46186.91 56177.71 45748.17 51431.23 44420.22 29894.27 55777.39 36712.47 33370.17 40174.89 29591.1 15802.05 18152.7 51413.75 55618.59 95002.44 91802.09 94379.02 60434.79 38135.69 152132.7 84754.94 97087.95 71828.77 25628.84 79986.38 35022.81 53435.88 67264.4 39599.72 34390.93 51668.5 67552.41 63477.11 33428.66 58066.39 84382.86 61038.69 40300.11 31084.17 47256.5 74188.88 32956.46 Pantetheine 4--phosphate 19600.11 21585.65 18431.91 42325.39 54842.5 56043.16 68394.95 45383.23 53845.38 28663.77 54496.51 57778.7 27996.96 35992.58 34227.98 51863.11 76071.83 48171.04 60934.75 34583.13 10173.29 42286.3 20719.56 30455.5 57080.99 8037.161 14585.96 23055.06 35514.77 44663.64 24500.39 62180.07 66661.09 44669.07 28004.75 191596.9 88011.75 91292.7 69649.49 21269.7 38971.53 20035.1 23516.29 67981.12 48103.59 14835.68 19376.54 44737.5 30215.82 30134.66 32796.71 55467.94 38485.67 31955.57 26491.68 25197.04 77049.38 46881.11 5-Hydroxyindoleacetate 174415.4 183236 154050.5 50580.67 119517.8 124584.8 66994.39 54825.97 38506.61 124249.9 68957.99 140839.4 187037.9 78076.24 122968.6 138306.1 67471.68 49957.47 66701.25 64506.28 126246.9 110795.2 91259.24 38143.01 28858.69 91455.75 99818.79 60201.22 29502.4 270292.7 73052.13 41371.69 21148.49 47294.95 113415 156842.5 119875.8 21010.87 133817.5 97387.76 132261.7 182701.3 105150.1 215112.2 62578.99 162159.5 191892.4 151748 61601.73 44521.38 162702.4 75200.97 83962.96 197055.2 51383.67 130570.3 219905.6 301071.8 Indole 75944.12 78248.98 51933.36 63712.23 68320.09 51983.16 68923.72 51796.38 56143.69 62834.86 72856.69 69270.41 58256.67 36920.31 63088.21 53739.24 78574.16 66078.59 61933.81 49212.55 49054.16 65011.52 48301.61 65643.21 68833.88 58428.18 51289.05 98273.72 67175.7 47694.82 70804.77 66404.01 55306.97 71605.35 96604.84 160610.5 59245.24 66031.7 62245.12 57747.2 61497.14 63935.88 77768.23 129614.1 55815.66 74804.68 79055.27 108651.1 45600.39 42625.16 97434.31 57305.68 70491.2 56217.89 44884.43 97099.47 94112.05 72149.81 Indole-3-acetaldehyde 68659.04 86432.66 70583.24 22895.64 61637.22 35310.34 14452.13 20642.21 14382.5 72060.84 28976.74 61786.38 96526.78 41427.18 78702.62 76222.48 29658.54 35518.03 23272.02 53500.84 76526.26 59917.68 87658.41 35514.26 12581.81 72898.51 85633.93 56649.8 45455.48 86067.69 53688.58 14285.68 12994.85 12445.31 50823.77 32296.55 43596.67 18081.34 63316.29 71097.55 143240.7 87219.87 106143.6 89333.56 48056.09 103067.8 100300.1 110058.8 111852.9 106833.6 141302.7 53510.64 82293.96 88147.66 78230.68 125020.1 56215.68 103014 Indole-3-acetate 1300117 1200955 1113588 1361856 1052249 1151581 1735581 832690 795721.8 1385250 1459429 1335468 963968.8 1026766 851365.8 1108333 1176038 952462.1 1271377 1142152 912824.7 1066483 736854 940932.2 1094921 979344.5 834963.7 1006033 820009 1168227 1353507 1332540 1312368 1446596 815153.6 1783087 1568801 1165822 1064825 810051 1056671 977996.6 756481.3 1380031 1155428 772539.3 1124793 1101228 801390.7 651812.2 551440.1 1085039 882519.9 1233795 541585.2 787744.5 1277267 971193.6 Indolepyruvate 30680.52 43210.92 38834.85 31988.44 41456.81 39926.14 41925.29 29345.96 26683.46 34569.3 41783.26 38841.67 84534.9 39351.3 35206.53 47844.42 37567.13 31905.16 25334.2 38570.66 32584.4 32456.13 24852.14 29119.85 39519.61 31509.22 14881.69 29509.53 28487.45 21090.16 45320.57 62200.92 44982.38 51503.54 39280.75 49444.66 37543.21 56388.88 36134.07 37225.17 31384.22 23016.33 25557.09 27793.12 37402.67 36130.73 38057.09 37855.95 20322.47 18448.06 20329.23 22535.3 19725.71 34249.43 22673.34 33692.84 54613.17 25725.83 Indoxyl 81976.33 177684.9 121380.1 123194.8 88639.75 144009.3 221223.9 248881.8 242141.7 93608.18 107645.9 388185.8 145454.3 77751.9 79945.68 113866.9 179069.9 240024.8 64768.89 219405.8 199456.3 170595.6 149530.8 62402.86 126011.4 174589.2 143840.6 312717.6 30840.8 271921.1 405074.6 233753.1 170856.8 151631.9 146448.5 533904.8 150482.2 231843.4 257024.4 237771.6 425700.1 209840.1 362072.2 235856.4 127360.6 251636.2 240461.3 319449.4 143867 169314.8 168228.1 217290.6 344760.1 138402.8 71683.76 79667.21 211962.1 171716 6-Hydroxykynurenic acid 70133.66 184111 31971.46 51276.08 44213.01 54030.77 46700.23 59622.32 31124.75 77639.21 48499.36 67619.94 26490.91 46108.04 59092.15 54114.06 30650.68 40274.74 23701.8 35843.8 55323.16 17891.78 23804.79 71165.36 35869.2 49530.16 12750.28 43015.71 29926.46 92859.87 60150.18 66835.7 85445.59 83163.59 44454.21 76403.5 56126.83 56061.27 33839.09 37766.74 31418.9 47276.93 25895.88 20357.11 58547.37 35576.55 59557.96 69664.69 26293.29 7655.169 17591.62 47105.17 19284.43 78242.25 31758.87 43870.69 42491.55 31604.62 Picolinic acid 2143741 2433193 2086583 2129638 2068182 1983288 2395130 1979252 2222368 1862711 2212467 2076992 1809533 1162300 2575582 1495267 1728091 2327782 2383504 1680534 1698522 1541463 1389233 2757191 2443875 1772417 2097198 1943552 2226178 2353528 1445920 1926242 2764094 2923314 2681635 1774193 1650876 2573126 2769534 2083170 1559002 2332746 2297837 1377563 2525909 2191710 2329742 2165641 1977307 1433698 1927956 1954624 1519834 2206853 1663869 3022145 1137990 2084882 L-Adrenaline 16039.52 36041.47 19226.86 35055.3 29670.09 39092.67 34714.32 49237.42 30569.24 21184.28 42706.21 28638.67 26365.38 33359.51 22275.75 25245.29 37084.39 30980.69 29354.74 23015.88 29904.94 26119.22 23381.47 23392.98 37724.91 19391.29 16600.82 6278.248 14619.82 20994.33 17614.58 39122.92 29811.65 27982.62 26448.22 52118.38 34668.59 39258.48 23634.2 17273.3 23804.95 28753.63 19934.52 27900.71 20464.21 26220.99 17500.52 50853.95 19005.67 16832.28 24395.8 38478.36 19357.1 19018.38 18966.68 27410.07 39381.17 35203.88 Serotonin 23014.93 25178.12 21369.06 7986.365 21825.27 13059.73 8088.699 7878.09 8419.987 21138.15 8924.628 21612.66 31699.48 12502.9 23570.94 28353.91 11043.5 9133.305 9901.132 17900.2 22850.03 20450.38 28238.99 10764.59 2596.33 23071.95 31975.92 17938.47 15669.45 31226.62 19543.44 6515.514 6314.528 5354.547 17828.08 14452.3 17231.07 6685.027 22801.49 25684.64 40749.82 32399.78 38612.46 25348.48 19032.25 34681.92 27553.46 36444.54 32626.21 35953.62 45506.43 18490.68 28637.66 32101.01 25373.3 42026.57 20698.41 32956.69 Sphingosine 233251.8 282462 392087.8 223077.4 135333 230388.6 303815.9 190135.1 264864.7 392017.8 254202.5 190802.4 185894.3 139396.6 301352.5 155121.9 163674.5 163251.9 308053.1 161464.5 258712.5 217200.2 298727.7 251864.5 266087 348395.8 324505.6 342437.2 303976.3 174050.4 366028.3 286545.3 184310.8 285392.6 317560.4 238420 141144.9 183429.2 148176.4 264413.5 306426.4 183868 296098.5 119713 207925.7 297378.3 237143.2 194843.1 293535.3 332115.5 389807.1 143215 222428.6 229179.5 286825.2 313818.8 135024.4 106572.7 Acetylcholine 9623559 9213632 10916920 4517698 7455500 3430769 3852616 4317764 3244270 8896911 3207875 4758542 3995540 4076135 10685010 5131300 2689053 3213555 3751953 4438608 7861256 4453356 9665735 5579158 3697191 9426806 15742470 8864429 10702740 8283466 7583960 3555633 3537660 3791963 10760270 3372960 4277990 3580092 2912274 11626880 11783850 20358630 14166500 6466128 8419223 8720401 9787185 7893692 10320650 16390380 14407840 5340756 7392182 7557492 10888080 10090090 4619148 2901545 Choline 156406700 85030540 151694800 172781300 173158300 176807500 185558800 155707600 171878800 171561100 163725900 174383700 182434400 183615200 141020500 178397700 158576000 145051600 72712730 143315600 63919710 148667600 136821800 142726100 149229000 109028900 114055600 98257660 165543300 186980900 147595600 176183600 186164500 194195200 139623600 238297300 168679400 217964000 159038700 148508800 128227600 73201800 133274300 182686600 178423300 133833900 146834400 66887420 141072400 123718500 135176400 159646700 140530200 113879300 114352800 134210000 167275800 163361200 L-Carnitine 40115890 37817520 35091460 72214420 58663950 76077620 78175340 71670450 69048460 26562240 72691760 68509770 70975660 63984670 42207540 75197950 69510790 74539690 76757840 75170900 41151480 74069180 35172140 54964930 72553160 37544640 34981710 43440280 33035050 51160950 34742960 73195980 75891750 70842380 37393380 76721260 68481340 84228520 65097580 27755820 36724630 48797300 34653170 51277280 56994800 38144430 39316350 49402660 40016580 35631560 32597250 82961080 45327440 42853290 49066160 45184630 84198480 53775860 acetyl-carnitine (acyl-C2) 41219760 55909760 58334680 101792000 82757540 110791000 133896000 93110760 97113820 47418950 116279500 94348740 76576860 85392640 64547860 70570500 101561500 100242700 115659100 114411900 49669050 96781340 37631890 74675090 115464700 58699150 51096960 85399430 45471520 78315170 45897840 105828300 101821200 92450200 52277420 127359800 82061060 141982500 76481020 38712320 60682820 66429920 63799180 77112540 94116900 60813920 50159890 77888330 45242700 52706430 53553490 120955300 68256780 59455970 66183600 60763520 116223300 73792270 propionyl-carnitine (acyl-C3) 1829692 1503436 1423034 2128881 1781707 3290518 3087422 2617680 1867781 1328018 2972923 2064814 1703096 1583231 1558115 2441292 2568400 2316176 3025159 2583502 1158841 2103899 686793.4 1420496 3158001 1496395 1032583 1297782 1294609 1756327 1175268 2322124 2225786 1853726 1191422 2893063 2646522 2856382 1527938 1255768 1375949 1438365 1431889 1530389 2148052 1384647 1171763 1032281 1505782 1823109 2066148 3123323 1502084 827438.6 1597198 1774423 2138107 1171336 butanoyl-l-carnitine (acyl-C4) 770418.1 517141.7 954521 894465.4 608650.5 724367.2 986364.2 571253.8 454901.5 316773.1 816455 930682 406607.2 511935.8 576067.6 822195.5 941169.8 879484.8 603964.3 778135.5 431108.4 770647 570108.8 729144.7 876214.8 523044.2 620201.3 618739.8 529602.9 609190.4 436486.8 567356.5 802005.9 387723.6 564014.9 818930.8 859925.7 915810.8 652841.8 475216.4 1055774 410229.3 1113116 790391.2 522778.6 525507.9 669397.9 739319.8 1024404 742459.8 1003894 796352.8 758853.7 400593.8 709478.4 809161.7 595094.5 685416.9 acyl-C4-OH 649084.4 833123.5 740576.5 617909.7 632954.6 685687.7 613502.5 712326.7 657998.2 729492 632550.8 927676 868441.1 785321.5 809193.8 537886.1 433652.2 676386 779302 718614.7 724598.7 652893.9 658089.7 837352.2 743930.6 874795.1 548795.5 513700.3 577356.3 807082.6 593498.8 506008.6 667234.7 794137.2 2456375 779435.5 510737.7 645516.2 615974.3 529680.8 755588.7 706046.2 1039486 702678.2 834927.2 819466 703521.2 553804.6 585341.2 791911.6 858934.7 806816 736944.7 645190.8 520641.5 1009023 630547.6 1168471 acyl-C4-DC 145132.1 323356.7 154005 453046.4 301740.6 318370.6 500642.5 327460.6 307948.5 47185.39 357830.8 456602.4 420383.8 412694.2 154030 339096.9 317283.3 304786 161191.1 370483.7 297841.7 242748.7 155032.5 158303.7 302956.8 105643.2 70460.61 90652.57 50537.55 624972.8 89161.01 472714.8 451702.8 334993.7 56639.57 238104.6 450359.9 533806.4 329816.2 19699.19 124114.2 218870.2 120537.9 267212.7 430333.1 152535.8 354438.8 82773.1 34704.17 113307.6 78549.26 358845.8 122257.6 168878.1 93492.71 90419.59 395202.6 111250.5 acyl-C5-OH 604472.7 620789.1 405588.5 728625.9 996181.3 1036758 1112358 795430 784492.7 330609.2 914660.1 945980.2 1043471 806427.4 664035.7 796949.5 1008883 973987.8 880209.4 779673 581620.8 1019277 371221.3 666520.6 877791.4 593118.6 476124.7 926548.2 588025.4 773035.3 590070.2 793257.7 758329.5 719559.2 905355.5 1168718 689873.7 1063615 850466.3 447345.5 642062.4 666061.6 831655.8 1410630 534455.5 627798.8 552288.7 656168.2 434808.7 453751.7 525173.6 939959.8 853872.2 598416.5 782921.8 645093.6 1243341 720659.7 hexanoyl-L-carnitine (acyl-C6) 202538.2 234310.3 260606 182518.5 199457.2 123471.5 154797.2 151774.3 154160 112629.7 108821.5 115791.1 157332.9 111241.9 233343.9 200793 186449.4 172870.6 157135 108657.3 151176.3 141837.9 180043.5 189575.6 218657.3 137528.8 172747.7 182525.3 171356.3 125399.9 180521.4 158448 197459.5 195215.9 202615.7 151508 93707.98 157158.3 143857 148743.1 314961.1 99530.88 280647 131637.8 178198.4 209530.1 179134.7 156019 287719.3 245060 303474.1 172208.1 188064 161086.2 196536.4 284323 205482.2 125255.5 L-octanoylcarnitine (acyl-C8) 68262.94 93605.69 76376.85 61398.14 91272.12 71346.59 71405.77 60146.05 67708.9 53943.39 56658.78 55147.25 83526.62 45730.83 47794.5 79530.52 85149.98 74338.87 68870.45 51863.26 48710.24 56882.61 83683.59 65917.41 91173.71 67177.72 58308.53 67548.51 64308.91 47779.93 88018.98 74956.18 84122.53 81697.76 77022.01 63556.44 37385.41 84331.19 49161.82 65334.61 81577.88 51296.57 83490.51 44291.39 74856.44 76696.68 84539.54 75808.58 63539.06 69856.96 82719.55 62407.83 67954.31 72417.1 52676.17 81587.16 89815.54 42341.77 O-Decenoyl-L-carnitine (acyl-C10:1) 28154.98 38543.24 4596.733 17614.25 13752.04 7530.041 18190.25 7640.812 5666.462 10035.58 6699.885 14162.8 4903.946 13814.38 28812.44 13237.59 17791.83 5801.705 9185.446 23917.18 18553.46 6535.735 9254.973 27270.44 20358.28 12811.46 16055.28 21811.16 24394.8 14150.02 9313.622 9887.319 16745.88 17589.52 32225.49 4975.738 26214.13 8446.177 15674.8 9525.389 4076.135 22541.62 26181.98 37020.18 35167.46 36250.43 42242.71 7825.089 6419.049 8298.386 15667.3 21617.59 10786.42 28232.23 9686.312 38419.68 17999.82 31922.34 O-dodecanoyl-carnitine (acyl-C12) 248976.1 194557.6 293309.7 208453.2 453513.8 316497.8 331849.9 178030.8 121469.3 164318.1 234911.9 358868.2 475142.2 517970.4 238088 462940.2 445509.4 235290.3 172957.2 421314.2 224519.7 357268.8 235736.9 286586.5 217877.9 161997.4 155395.3 258535.2 214847.5 534746.6 256138.8 135746.8 160848 136792.2 242546.4 337188.3 371287.6 256245.9 486893.9 90172.59 167988.1 207352 429414.5 698487.3 302299.8 227182.3 365063 248311.1 357476.4 120922.1 223737.1 223122.9 317949.8 309381.6 291842.8 201199.1 632046.3 578887.8 O-dodecenoyl-carnitine (acyl-C12:1) 23851.25 18892.36 10851.67 38664.58 42165.29 26125.72 26640.62 17760.31 16619.68 4317.833 28512.15 73674.19 23901.66 61003.86 32119.99 36106.85 41609.53 32482.53 21264.29 37214.31 22442.08 26799.53 19338.12 34618.17 36630.02 10193.71 21846.17 22319.97 21445.16 44621.17 11335.89 18412.87 28716.08 8957.029 36945.66 19526.03 40667.57 25277.43 53113.45 9552.664 11527.73 14204.29 26281.74 101019.4 43081 38736.05 59810.98 32511.78 21194.63 6978.784 21701.53 22131.18 19293.62 21863.23 25895.5 28417.23 76252.84 88765.96 O-tetradecanoyl-L-carnitine (acyl-C14) 544697.2 521398.5 941748.7 503385.2 775729.1 521410.2 929790.3 332351.8 341485.1 532726.9 755622.7 856438.3 1060857 894050.8 671361.8 1038466 798392.2 454473.9 519218.8 587528.4 586045.3 739803.4 673543.8 761979.3 485292.2 435113.6 500517.9 736187.9 658806.3 1157554 1058235 522799.2 413494.1 352664.6 922770.4 1013728 673053.9 415161 985663.3 201365.4 517318.6 404012.8 1026018 1169699 681519.6 629156.9 654860.1 510503.1 730183.3 291023.5 630582.4 311998.1 991278.3 941849.7 605125 507186.6 1216083 1320068 Tetradecenoyl Carnitine (acyl-C14:1) 164692.9 172332.4 186549.7 174455.8 235058 214761 230186.3 122926.2 102722.2 93759.03 210141 287091.8 198530 320404.5 169544.7 261298.4 364779.8 186825.3 128414.2 263225.6 142072.7 184862.8 126885.1 202096.7 185335.2 112943.7 153635.6 176694.1 162214.4 258295.6 186627 130801.8 144188.8 105871.2 204134.4 137792.6 239292.3 173251.3 274497.2 55872.31 135893 86115.59 250167.1 346238.6 255183.2 172649.4 296381.1 152431.8 237408.7 83126.4 143516 136777.2 192683.9 200432.7 185137.4 180533.7 349261.4 506061.1 L-Palmitoylcarnitine (acyl-C16) 857816.7 857224.2 670374.6 737145.4 802243.9 776307.3 823793.3 303322.3 543176.8 463636.4 805090.2 831230.1 1027486 568124.1 832551.7 947534.4 942443.3 649349 462158.4 773983.6 575458.5 729597.3 511166 620591.1 539897.3 460070.2 714268 475211.2 438927.8 968802.9 537156.3 507263.6 372585.3 484984.1 849476.5 1011518 1000911 637095.6 861003 400091.4 452942.9 306559 761641.2 1245091 598020.3 723706.1 763469.2 671767.2 589563.6 220679 568653.7 513841.3 757131.4 639892.1 747327.2 753648.5 1366718 898348.3 Hexadecenoyl-carnitine (acyl-C16:1) 245606.3 229484.7 331777.4 175294.8 234287.5 316533.9 440548.5 111582.3 235204.6 195547.7 306854.2 296498.5 312118.7 317978.5 322638.8 412086.5 391568.9 307246.4 169237.6 241660.1 245222.7 347041.6 258483.6 239877.8 228012.2 182305.3 300431.2 273942.8 265546.7 365875 332530.2 122392.4 141694.5 172961.9 277765.2 341396.5 394565.8 264639.1 401942 110055.9 259342.9 173634.9 327705.1 576983 251457.3 365439.3 471019.5 456388.7 232850.4 102846.6 247912.8 180099.2 282241.6 486157.2 266524.7 224753.2 572100.9 593260.4 Octadecanoyl-L-carnitine (acyl-C18) 163493.4 182072.7 88297.94 121024.8 131101 174959 155642.9 123541.1 137289.8 94225.68 131316.2 118314.9 128910.2 89380.73 205430.9 118443.5 160636.4 142296.8 94285.57 141929.1 140743 107390 158900.6 159338.3 155078.5 88588.23 133513.7 107649.2 177329.8 117892 66168.49 133726.6 141970.9 112760.3 262734 168605.1 110940.2 148708 125202 118399.9 82126.6 84646.75 248687.6 93520.75 204299.7 208460.4 171495.8 131101.7 172427.3 72498.9 120560.2 77378.35 85187.45 84152.93 162545.6 238088.4 148299 95003.98 O-octadecenoyl-L-carnitine (acyl-C18:1) 499794.2 476103.2 450629.4 452681 610414.4 668811.7 609485.8 265494.3 391963 271431.9 532219.5 569064.5 679308.2 385922.5 420389.4 662312.8 780072.4 556965.6 326651.1 515133.4 412920.2 571771.4 437775.3 438227.2 445378.3 347515.1 471696.1 338016.8 348477.5 694892.1 354039.2 321760.8 317570.2 430395.4 440121.6 672507.5 636552.8 407155 678418.4 241486.6 410272.5 186520.4 477628.3 755777.2 551256.5 522914 657476.4 430878.3 490327 178368.4 490547.2 332635.5 457351 428015 474058.4 459837.5 950526.7 835266.9 acyl-C18:2 (Linoleoyl-CoA) 83374.76 89492.59 86462.22 90051.77 63973.42 95305.41 141531.5 38995.27 81968.22 44345.38 117016.7 92024.12 79928.87 55508.33 91436.62 74488.32 135231.3 98851.38 59536.8 105896.2 79951.65 67030.85 101130.7 78004.39 115873.5 61992.22 111524.1 77942.27 46259.06 84290.81 50945.92 59872.93 61857.42 114136 128007.7 115046.6 73085.8 82557.45 65299.51 49602.44 81194.96 29201.88 67336.98 98258.63 157280.4 121269.9 81828.66 82502.95 78747.26 26539.1 85749 47984.57 60037.21 73809.82 76161.27 107236.3 137916.6 119714.2 acyl-C20:4 1533895 1297084 1080268 302431.8 308401.7 718953.7 550568.6 315364 720256.7 701176.1 687011.7 332161.1 497881.1 230686 1773506 217787.1 336279.9 588698.7 475572.8 406508.2 1222018 337850.5 1040714 1162825 530090.8 1146259 2061258 663040.6 1370439 295907.2 513157.7 366884.8 231870.6 1399720 2307930 593934.8 187719.8 190323.5 215998.6 728200.9 523729.7 403996 1362555 403399.5 795156.8 2369633 1159806 618528.8 1078730 453226.3 1392460 267700.4 291784.3 407302.4 851664.2 1996722 182743.2 162711.5 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name CmpdID parent medRt L-alanine C00041 90.05479 0.6621351 L-arginine C00062 175.1188 0.6245184 L-asparagine C00152 133.0602 0.6672758 L-aspartate C00049 134.0446 0.6733689 L-cysteine C00097 122.0269 0.6713603 L-glutamate C00025 148.0603 0.6566367 L-glutamine C00064 147.0762 0.6589422 glycine C00037 76.03922 0.6567436 L-histidine C00135 156.0768 0.6007382 L-leucine/isoleucine C00123 132.1012 0.6859816 L-lysine C00047 147.1127 0.5987523 L-methionine C00073 150.0582 0.6881604 L-phenylalanine C00079 166.086 0.6854041 L-proline C00148 116.0704 0.6764225 L-serine C00065 106.0498 0.6558817 L-threonine C00188 120.0654 0.6637099 L-tryptophan C00078 205.0967 1.724268 L-tyrosine C00082 182.081 0.6852491 L-valine C00183 118.086 0.6791731 Adenosine C00212 268.1034 0.6824491 Guanosine C00387 284.098 0.6830422 Guanine C00242 152.0565 0.6848243 Cytidine C00475 244.0921 0.6736925 Cytosine C00380 112.0503 0.6799775 Inosine C00294 269.0872 0.6851785 Hypoxanthine C00262 137.0457 0.6844788 Xanthine C00385 153.0406 0.6859612 Allantoate C00499 177.0588 0.8627782 5-Hydroxyisourate C11821 185.0319 0.6512637 5'-Phosphoribosyl-N-formylglycinamide C04376 315.0581 0.6806599 Pyridoxamine 5'-phosphate C00647 249.0605 1.724451 Nicotinamide C00153 123.0552 0.6799957 ADP-D-ribose C01882 560.0775 0.7345 Flavin mononucleotide C00061 457.1107 1.729865 NADP+ C00006 744.0799 0.7370477 NAD+ C00003 664.1145 0.6697105 6-Phospho-D-gluconate C00345 277.0312 0.681206 Glutathione C00051 308.0901 0.6841896 Cys-Gly C01419 179.0481 0.6815276 gamma-L-Glutamyl-L-cysteine C00669 251.0689 0.6847557 gamma-Glutamyl-gamma-aminobutyrate C15767 233.1127 0.6812492 gamma-L-Glutamylputrescine C15699 218.1495 0.5948228 Dimethylglycine C01026 104.0704 0.6610578 Phosphoserine C02532 186.0161 0.6605705 S-Adenosyl-L-homocysteine C00021 385.1276 0.6798477 S-Adenosyl-L-methionine C00019 399.1435 0.609517 L-Citrulline C00327 176.1026 0.6715394 Spermidine C00315 146.1651 0.598234 Spermine C00750 203.2227 0.596274 Carnosine C00386 227.1133 0.5994122 5-Guanidino-2-oxopentanoate C03771 174.0871 0.6844098 Creatinine C00791 114.066 0.6673536 N-Acetylornithine C00437 175.1075 0.6816465 Guanidinoacetate C00581 118.0609 0.6544001 Pantothenol C00864 220.1174 1.703661 5-6-Dihydrouracil C00429 115.05 0.6648296 Pantetheine C00831 279.1364 1.743002 Pantetheine 4--phosphate C01134 359.1027 1.701806 5-Hydroxyindoleacetate C05635 192.0657 1.765354 Indole C00463 118.0649 1.727313 Indole-3-acetaldehyde C00637 160.0754 1.157488 Indole-3-acetate C00954 176.0735 1.719178 Indolepyruvate C00331 204.0685 1.763205 Indoxyl C05658 134.0598 1.843441 6-Hydroxykynurenic acid C08480 206.0479 0.8690599 Picolinic acid C10164 124.0403 0.5960987 L-Adrenaline C00788 184.0966 1.702297 Serotonin C00780 177.102 1.161503 Sphingosine C00319 300.289 2.007247 Acetylcholine C01996 146.1175 0.6777958 Choline C00114 104.1068 0.6473872 L-Carnitine C00318 162.1123 0.6533239 acetyl-carnitine (acyl-C2) C02571 204.1228 0.6830348 propionyl-carnitine (acyl-C3) C03017 218.1382 0.6860251 butanoyl-l-carnitine (acyl-C4) C02862 232.1538 1.723947 acyl-C4-OH HMDB13127 248.1484 0.6815234 acyl-C4-DC HMDB13133 262.1277 0.6821264 acyl-C5-OH ac107 262.1641 0.6839601 hexanoyl-L-carnitine (acyl-C6) HMDB00756 260.1849 1.81305 L-octanoylcarnitine (acyl-C8) HMDB00791 288.2163 1.882703 O-Decenoyl-L-carnitine (acyl-C10:1) CID57357170 314.2318 1.859202 O-dodecanoyl-carnitine (acyl-C12) HMDB02250 344.2791 1.951865 O-dodecenoyl-carnitine (acyl-C12:1) HMDB13326 342.2635 1.919009 O-tetradecanoyl-L-carnitine (acyl-C14) HMDB05066 372.3102 2.010811 Tetradecenoyl Carnitine (acyl-C14:1) HMDB13329 370.2945 1.976554 L-Palmitoylcarnitine (acyl-C16) C02990 400.3416 2.076516 Hexadecenoyl-carnitine (acyl-C16:1) HMDB06317 398.3259 2.025225 Octadecanoyl-L-carnitine (acyl-C18) HMDB00848 428.3729 2.19949 O-octadecenoyl-L-carnitine (acyl-C18:1) HMDB06351 426.3571 2.094567 acyl-C18:2 (Linoleoyl-CoA) HMDB01064 424.3412 2.039382 acyl-C20:4 ac125 448.3409 2.031738 METABOLITES_END #END