#METABOLOMICS WORKBENCH micaelaroy_20211228_054040_mwtab.txt DATATRACK_ID:3014 STUDY_ID:ST002038 ANALYSIS_ID:AN003316 PROJECT_ID:PR001288 VERSION 1 CREATED_ON January 3, 2022, 8:03 am #PROJECT PR:PROJECT_TITLE Irradiation causes alterations of polyamine, purine and sulfur metabolism in red PR:PROJECT_TITLE blood cells and multiple organs PR:PROJECT_SUMMARY Investigating the metabolic effects of radiation is critical to understand the PR:PROJECT_SUMMARY impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic PR:PROJECT_SUMMARY stem cell transplantation in the clinic or in laboratory studies), space travel, PR:PROJECT_SUMMARY and exposure to environmental radiation. In patients undergoing hemopoietic stem PR:PROJECT_SUMMARY cell transplantation, iron overload is a common risk factor for poor outcomes. PR:PROJECT_SUMMARY Previous studies assert that both irradiation and iron independently modulate PR:PROJECT_SUMMARY tryptophan and indole metabolism of the microbiome, which may in turn impact PR:PROJECT_SUMMARY host immune response. However, no studies have interrogated the multi-organ PR:PROJECT_SUMMARY effects of these treatments concurrently. Herein, we use a model that PR:PROJECT_SUMMARY recapitulate transfusional iron overload, a condition often observed in PR:PROJECT_SUMMARY chronically transfused patients with thalassemia, sickle cell disease, or PR:PROJECT_SUMMARY myelodysplastic syndrome. We applied an omics approach to investigate the impact PR:PROJECT_SUMMARY of both iron load and irradiation on the host metabolome. Our results revealed PR:PROJECT_SUMMARY dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen, PR:PROJECT_SUMMARY and liver energy and redox metabolism. Increases in polyamines and purine PR:PROJECT_SUMMARY salvage metabolites were observed in organs with high oxygen consumption PR:PROJECT_SUMMARY including the heart, kidney, and brain. Irradiation also impacted the metabolism PR:PROJECT_SUMMARY of the duodenum, colon, and stool, suggesting a potential effect on the PR:PROJECT_SUMMARY microbiome. Iron infusion affected the respose to radiation in the organs and PR:PROJECT_SUMMARY blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism, PR:PROJECT_SUMMARY and affected glucose, sulfur (especially methionine and glutathione systems) and PR:PROJECT_SUMMARY tryptophan metabolism in the liver, stool, and brain. Together, the results PR:PROJECT_SUMMARY suggest that radiation impacts metabolism on a multi-organ level with a PR:PROJECT_SUMMARY significant interaction of host iron status. PR:INSTITUTE University of Colorado Anschutz Medical Campus PR:LAST_NAME Roy PR:FIRST_NAME Micaela PR:ADDRESS 13001 E 17th Pl, Aurora PR:EMAIL micaela.roy@cuanschutz.edu PR:PHONE 9259977554 #STUDY ST:STUDY_TITLE Irradiation causes alterations of polyamine, purine and sulfur metabolism in red ST:STUDY_TITLE blood cells and multiple organs (Duodenum) ST:STUDY_SUMMARY Investigating the metabolic effects of radiation is critical to understand the ST:STUDY_SUMMARY impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic ST:STUDY_SUMMARY stem cell transplantation in the clinic or in laboratory studies), space travel, ST:STUDY_SUMMARY and exposure to environmental radiation. In patients undergoing hemopoietic stem ST:STUDY_SUMMARY cell transplantation, iron overload is a common risk factor for poor outcomes. ST:STUDY_SUMMARY Previous studies assert that both irradiation and iron independently modulate ST:STUDY_SUMMARY tryptophan and indole metabolism of the microbiome, which may in turn impact ST:STUDY_SUMMARY host immune response. However, no studies have interrogated the multi-organ ST:STUDY_SUMMARY effects of these treatments concurrently. Herein, we use a model that ST:STUDY_SUMMARY recapitulate transfusional iron overload, a condition often observed in ST:STUDY_SUMMARY chronically transfused patients with thalassemia, sickle cell disease, or ST:STUDY_SUMMARY myelodysplastic syndrome. We applied an omics approach to investigate the impact ST:STUDY_SUMMARY of both iron load and irradiation on the host metabolome. Our results revealed ST:STUDY_SUMMARY dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen, ST:STUDY_SUMMARY and liver energy and redox metabolism. Increases in polyamines and purine ST:STUDY_SUMMARY salvage metabolites were observed in organs with high oxygen consumption ST:STUDY_SUMMARY including the heart, kidney, and brain. Irradiation also impacted the metabolism ST:STUDY_SUMMARY of the duodenum, colon, and stool, suggesting a potential effect on the ST:STUDY_SUMMARY microbiome. Iron infusion affected the respose to radiation in the organs and ST:STUDY_SUMMARY blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism, ST:STUDY_SUMMARY and affected glucose, sulfur (especially methionine and glutathione systems) and ST:STUDY_SUMMARY tryptophan metabolism in the liver, stool, and brain. Together, the results ST:STUDY_SUMMARY suggest that radiation impacts metabolism on a multi-organ level with a ST:STUDY_SUMMARY significant interaction of host iron status. ST:INSTITUTE University of Colorado Anschutz Medical Campus ST:LAST_NAME Roy ST:FIRST_NAME Micaela ST:ADDRESS 13001 E 17th Pl, Aurora, CO 80045 ST:EMAIL micaela.roy@cuanschutz.edu ST:PHONE 303-724-3339 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 1 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-1 SUBJECT_SAMPLE_FACTORS - 2 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-2 SUBJECT_SAMPLE_FACTORS - 3 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-3 SUBJECT_SAMPLE_FACTORS - 4 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-4 SUBJECT_SAMPLE_FACTORS - 6 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-5 SUBJECT_SAMPLE_FACTORS - 7 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-6 SUBJECT_SAMPLE_FACTORS - 8 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-7 SUBJECT_SAMPLE_FACTORS - 9 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-8 SUBJECT_SAMPLE_FACTORS - 10 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM9-9 SUBJECT_SAMPLE_FACTORS - 11 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-10 SUBJECT_SAMPLE_FACTORS - 13 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-11 SUBJECT_SAMPLE_FACTORS - 14 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-12 SUBJECT_SAMPLE_FACTORS - 15 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-13 SUBJECT_SAMPLE_FACTORS - 16 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-14 SUBJECT_SAMPLE_FACTORS - 17 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-15 SUBJECT_SAMPLE_FACTORS - 18 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-16 SUBJECT_SAMPLE_FACTORS - 19 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-17 SUBJECT_SAMPLE_FACTORS - 20 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM9-18 SUBJECT_SAMPLE_FACTORS - 21 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-19 SUBJECT_SAMPLE_FACTORS - 22 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-20 SUBJECT_SAMPLE_FACTORS - 23 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-21 SUBJECT_SAMPLE_FACTORS - 24 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-22 SUBJECT_SAMPLE_FACTORS - 25 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-23 SUBJECT_SAMPLE_FACTORS - 26 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-24 SUBJECT_SAMPLE_FACTORS - 27 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-25 SUBJECT_SAMPLE_FACTORS - 28 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-26 SUBJECT_SAMPLE_FACTORS - 29 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-27 SUBJECT_SAMPLE_FACTORS - 30 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM9-28 SUBJECT_SAMPLE_FACTORS - 31 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-29 SUBJECT_SAMPLE_FACTORS - 32 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-30 SUBJECT_SAMPLE_FACTORS - 33 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-31 SUBJECT_SAMPLE_FACTORS - 34 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-32 SUBJECT_SAMPLE_FACTORS - 35 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-33 SUBJECT_SAMPLE_FACTORS - 36 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-34 SUBJECT_SAMPLE_FACTORS - 37 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-35 SUBJECT_SAMPLE_FACTORS - 38 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-36 SUBJECT_SAMPLE_FACTORS - 39 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-37 SUBJECT_SAMPLE_FACTORS - 40 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM9-38 SUBJECT_SAMPLE_FACTORS - 41 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-39 SUBJECT_SAMPLE_FACTORS - 42 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-40 SUBJECT_SAMPLE_FACTORS - 43 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-41 SUBJECT_SAMPLE_FACTORS - 44 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-42 SUBJECT_SAMPLE_FACTORS - 45 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-43 SUBJECT_SAMPLE_FACTORS - 46 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-44 SUBJECT_SAMPLE_FACTORS - 47 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-45 SUBJECT_SAMPLE_FACTORS - 48 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-46 SUBJECT_SAMPLE_FACTORS - 49 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-47 SUBJECT_SAMPLE_FACTORS - 50 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM9-48 SUBJECT_SAMPLE_FACTORS - 51 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-49 SUBJECT_SAMPLE_FACTORS - 52 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-50 SUBJECT_SAMPLE_FACTORS - 53 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-51 SUBJECT_SAMPLE_FACTORS - 54 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-52 SUBJECT_SAMPLE_FACTORS - 55 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-53 SUBJECT_SAMPLE_FACTORS - 56 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-54 SUBJECT_SAMPLE_FACTORS - 57 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-55 SUBJECT_SAMPLE_FACTORS - 58 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-56 SUBJECT_SAMPLE_FACTORS - 59 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-57 SUBJECT_SAMPLE_FACTORS - 60 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM9-58 #COLLECTION CO:COLLECTION_SUMMARY At day +4 post irradiation, mice were euthanized and tissue was collected, CO:COLLECTION_SUMMARY weighted, and stored at -80C until further processing. CO:SAMPLE_TYPE Duodenum #TREATMENT TR:TREATMENT_SUMMARY After one week of acclimatization in a pathogen-free facility, cohorts of mice TR:TREATMENT_SUMMARY were retro-orbitally infused with phosphate buffer saline (PBS) or 12.5 mg of TR:TREATMENT_SUMMARY iron dextran (Henry Shein Animal Health, Dublin, OH), twice a week for 2 weeks TR:TREATMENT_SUMMARY for a total of 50 mg of iron. After 2 days of rest, mice were then divided in TR:TREATMENT_SUMMARY groups and irradiated with 7, 8, 9, 10, 11 Gy of C-137 (n=5 per group). Total TR:TREATMENT_SUMMARY dose was split in 2 doses 3 hours apart. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Tissue was extracted in 1mL of methanol:acetonitrile:water (5:3:2, v/v/v).29 SP:SAMPLEPREP_SUMMARY After vortexing at 4°C for 30 min, extracts were separated from the protein SP:SAMPLEPREP_SUMMARY pellet by centrifugation for 10 min at 10,000g at 4°C and stored at −80°C SP:SAMPLEPREP_SUMMARY until analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 (150 x 2.1mm, 2.6 um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE 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 ATP 70394.35 36185.64 284662.5 194464.5 250455.2 612159.9 101931 34511.27 310894 27788.17 162652.2 24473.97 747120.4 581061.2 97945.41 47253.95 206227.8 657561.8 347962.4 598991.2 576933.1 67035.01 974040.1 162136.9 237928.9 107909.2 124352.4 374394.6 31473.27 19101.07 27127.52 339854 88067.25 322433.1 48003.27 41396.59 74610.59 431733.1 343121.8 23631.95 39875.78 958020.2 91023.85 25214.12 90824.93 73136.32 36990.61 25212.77 59502.45 233376.9 537013.8 21859.94 604750.8 136284.6 68668.18 29600.44 23959.61 105801 ADP 510738.8 489284.8 802411.8 739037.7 789233.6 1347678 535874.3 445280.7 714041.8 265372.7 611781.2 214173 1010325 1620816 628471.7 643421 1011916 2051055 1230713 1634925 1724330 821371.7 1458206 656177.4 794747 854672.7 872426.5 1163242 380667 292077.7 329815 1094506 871664.7 1083264 381074.2 500204.3 651681.2 831512.3 1086311 439135.6 298013.5 1135820 437966.2 325065.4 587825.6 798320.6 408081.2 342862.3 627889.1 1171336 1828574 309675.5 2030005 944607.3 831963.8 412358 431314.6 1387430 AMP 5420772 9776509 4088280 5545996 2829826 8588153 5270394 6949892 4813674 2021605 5425682 711162.6 5740426 10016840 7179652 7475360 10385970 13774770 6912902 9749521 10077610 13283880 6641470 3244054 7593312 9683960 7558522 7488932 6776686 3300584 5339012 7426082 8977277 8285430 4128793 9370267 7952362 5323523 4342568 6107038 3706677 5864032 3900377 5768030 5303432 12672470 7303220 5352098 8996151 7696412 7976728 6397628 11118900 8784813 8234776 7834222 6326370 16505250 GDP 47206.28 36383.89 32144.66 48370.16 21586.62 47702.34 31972.62 43227.67 30053.39 4633.531 41112.78 4434.149 50417.41 42985.61 53206.95 8603.815 52777.31 84530.84 40276.25 80010.65 72607.64 47989.51 61608.27 39330.14 27718.51 37016.2 55087.09 50001.45 11634.08 15098.75 13402.39 46673.17 60058.83 62978.62 36287.44 12238.67 78186.4 28696.33 32951.47 22113.51 15315.74 80188.49 15241.85 15552.77 17618.12 32901.68 20969.93 10145.86 35881.82 53256.19 68781.56 10554.61 103286.4 43662.29 37159.25 28151.39 23313.81 145470.4 GMP 2283068 1662730 573927.7 1713332 804556.3 930118.8 1444305 7741568 1075827 564492.8 1519999 170084.5 1070160 1185113 1907548 1523412 1473582 1767597 1234921 1404407 1353957 2767190 1155021 805019 1103471 1944002 1393853 1064364 1282374 1207241 953110 1030475 1671739 1611605 1476948 1596387 3179793 685644.4 831878 1039396 1192633 1610756 673996.1 1631648 836825.3 4005550 1726966 1155106 1874184 1223253 1302223 835880.8 1489822 1209579 1458915 1909583 1172617 2772574 Guanosine 236835.8 254120 38294.64 232045 175096 219510.6 226188.9 441955.8 159204.7 202202.9 115715.6 292497.1 330456.8 338432.3 254111.5 364266.6 600962.1 416958.3 202855.5 275631.4 316172.6 84570.38 127401.4 127353 285757.7 499347 350248 339345.4 477502.2 343672.2 299576.4 235616.2 449846.7 207108.5 83944.15 598510.9 558333.9 228406.5 67622.81 142284.6 352523.5 205454.4 114245.9 341103 292877 170154.1 500422.8 378409.8 288699.2 201921.1 320605.6 644617.6 460621.2 423565.5 402863.4 267270.1 670018.5 189675.8 CDP 16373.55 6778.848 35994.43 35953.64 28099.84 41534.05 18079.91 33418.36 29197.56 4402.499 12209.15 1964.719 41967.73 71410.28 17001.9 7346.049 37803.73 73255.4 48849.39 74009.01 68306.45 17455.54 53058.18 29948.38 25936.83 18043.69 23266.41 38087.86 1509.034 2303.741 1825.721 33157.07 17085.35 43698.38 12435.26 4083.052 39112.75 20824.72 24295.6 4726.623 1820.983 47528.22 10932.34 6123.717 8114.309 18982.13 3574.553 0 14200.96 47178.3 51284.09 738.3526 59793.36 23748.59 14591.81 4902.311 4643.739 68497.55 CMP 1056696 851572.4 123003.9 619726.1 223717.3 180004.9 642084.8 11123750 124535.8 142523.4 1188339 253396.6 387438.2 263875.2 1999412 532154.9 658767.4 412451.4 212714.2 488911.8 280056.3 544960.1 158541.8 553424.4 225671 793087.8 579116.9 464091.5 488190.3 634244.8 238295.2 184119.9 734724 421615.6 754224.8 357130.8 2983660 155823.6 210542.7 474612.2 841941.3 479261.7 229961.3 1366939 285651.4 5745744 1147842 349557.3 708681.8 443043.7 218533.7 317523.5 389538.5 618165.8 605833 1055134 598173.3 1379256 dTMP 1817157 904542 3723793 1740346 3838771 1714489 1786668 4850844 1664371 4335498 2546924 2143138 2026572 1092366 1736907 3084063 1511450 820414.8 2610718 1001309 1771176 520260.2 1722193 4871524 2143829 1914139 1076960 1188597 2061802 2501514 2157179 2006684 844011.8 890533.8 1324709 579887.3 1593883 1586185 3953261 3070364 846662.2 1464566 5512646 1705718 3775164 856900.3 1601355 698234.1 2650924 893135.5 553753.9 1102014 970890.1 1433923 1450792 1214472 1342179 833641 Thymidine 36627.38 33916.32 104425.8 50716.95 52967.05 28621.8 20778.9 54923.25 35999.04 83143.76 68563.34 35205.5 32701.91 26805.32 25329.44 33241.35 22748.5 22595.84 16644.31 15489.93 25027.1 0 8983.022 134143.9 14786.67 27373.34 12829.52 16184.03 25835.11 87938.27 114340.4 26569.46 26671.03 25102.33 37856.11 11450.73 32000.74 23652.86 115038.7 91874.93 20617.6 24810.64 67722.66 20463.4 49414.72 18233.29 42993.61 0 35262.56 20780.08 14024.26 26809.34 21908.97 29408.85 18881.69 25576.12 48566.68 18123.99 UTP 15456.83 6544.544 87952.05 95519.28 62583.61 168521.8 19807.68 5323.377 99926.01 0 59612.02 0 189391.1 183746.9 34402.75 1633.536 46648.81 167279.7 85170.19 211679.7 190407.6 8616.257 264309.2 69394.55 64425.32 13835.82 32524.04 107435.3 1758.593 449.3784 641.1016 71537.74 17063.34 115217.3 4825.501 1790.145 31877.06 101356.9 85022.65 1702.252 1836.604 350878 22844.88 1096.915 20173.18 7055.022 1248.05 0 7404.602 98556 144682.3 405.0143 183414.5 33973.16 4565.716 0 985.0977 26913.98 UDP 124191.3 100538.4 319886.2 491213.9 216546.8 472038.4 129329.1 215748.1 233069.4 12230.57 268282.1 5640.4 449834.9 570795.4 208338.8 44273.95 304519.4 647457 350840.8 668281.6 673135.4 175534 499610.6 304492.2 260433.4 100038.5 204930.8 423733 53982.88 18707.12 26685.52 281960.7 155767.8 498030 84394.54 47668.52 445810.4 229173.8 242331.2 48785 27336.96 553527.3 128210.8 83777.7 110022.9 144704.6 34382.49 30035.78 115971.8 512422.5 608867.7 33957.64 610714.9 251413.2 140628.1 38007.04 39154.21 342240.4 UMP 2755646 2506702 553834.8 1926903 618313.4 1150311 2008545 9356419 1165868 552676.7 1097582 332774 1016598 1180679 2218377 2384729 2238562 1992667 1049009 1284102 1182982 4445378 847112.2 1133498 1205767 2692650 2157689 1876322 1951698 1329746 1478206 1051886 2349294 1414878 2034888 2765547 2551312 858638.2 629659.4 1214674 954666.8 1037184 782376.2 2166071 677858.3 5239254 2041598 2317411 2455005 1460081 1574613 1999861 1620137 2371833 2517249 1487325 2116852 4269306 Uracil 8672921 5118968 9477667 11726000 15103620 1706625 3572242 9096108 3716388 6768776 9095560 6853918 3287154 1513723 8484677 5077294 3579448 1857036 9760565 6133304 7112724 8218954 5382072 15373580 7493622 6491292 6961376 5792050 4915064 11006540 7002360 906739.3 3179423 6824020 12101800 1529323 14504780 301902 17407970 12979400 6915020 4434884 11462350 7797846 7430100 10553520 6136150 8894835 9693825 7758802 1463997 2013887 2603302 6615470 6271646 9732096 7560416 7742742 IMP 399923.5 253951.8 165169.9 148934 193305.1 423329.2 350351 204054.4 571506.7 88448.41 217577.6 9414.032 275311.1 505528.2 253161.2 434534.9 313324.8 477688 593724.6 620296.4 428918.3 1609963 440455.8 874120.4 394352.1 482126.8 453073.4 427725 186010 173177.5 364645.8 322430.7 437791.8 309447 414116.8 568557.4 224554 181127.8 184230.5 295888.1 208130.3 366428.5 152192.5 339866.4 319569.8 1107557 277373.7 305397.5 492128.9 366781.6 452038.9 228515.2 553277.6 523047.5 506305.1 469916 315170.4 1027054 Inosine 1707236 1404906 324948.4 1123566 653190.6 753529.8 1674226 2234740 1512218 1729018 867893.8 3623576 1693904 2291649 2100483 3032090 3717179 2588869 1333294 1671164 2605024 900352.7 717809.2 1337622 1693823 3183904 2757497 2004480 2382226 1690774 2118934 1232967 2822621 1301747 656286.7 3627572 2585333 1241194 611631.2 1462889 3523201 1311747 727696.8 2279549 1227686 1712897 4909170 4289870 2570635 1497043 1507645 4447732 2883370 3353429 3540214 2798846 6129630 1815378 (S)(+)-Allantoin 429586.9 570591.3 409211.8 318890.2 337619.8 446801 391982.4 531642.1 483160.1 324705.8 327119 350215.2 247336.2 374775.6 248998.3 298642.6 222617.9 363408.6 349494.3 308434.6 272663 369033.2 365520.4 371701.5 282426.6 395794 317670.2 403226.6 274206.4 223750 252073.9 308606.3 364089.3 490423.5 311473.4 371597.7 326276.3 376366.3 174606 324197.3 269181.2 385433.8 279333.7 300215.8 311890.1 404259.5 330639.4 342150.9 271042.9 394502.1 302453.1 354152.9 350969.6 284877.8 415909.2 400998.3 482196.1 393315.5 Urate 44349760 43879540 62228980 45608680 74283960 53762140 35731020 28038590 48290240 56421630 28908510 46981260 30930720 32969690 39681150 50385300 33059290 28488680 39440300 38372600 26284340 15578810 39037570 17436010 28882620 28846070 28910510 29983930 60401970 69653150 48417230 47779050 35067240 33329460 54226480 43640140 41093600 40598500 63479880 29678830 46724270 31574030 56991020 46118240 51889980 22855000 34507780 70072920 32317810 37820530 36366080 42917950 28969870 33109130 31900810 37421500 36247780 28450980 Adenylosuccinic acid 147288.1 89831.69 27356.96 61567.42 61100.91 14129.48 90279.76 162447.1 60747.25 31797.29 59760.08 7220.079 32848.09 60259.39 158402.2 116467.1 53499.56 38139.17 46914.71 66035.91 84641.44 235294.6 50467.82 85723.42 34510.09 77485.73 157175.1 40890.07 22325.52 45663.2 62102.57 25270.6 136264.6 66927.34 238809.6 62218.67 130959.2 5093.583 72138.36 78081.86 94290.38 113928.5 23159.65 77581.78 26543.07 768448.9 120577.2 53008.9 187806 81766.09 34356.39 28208.5 63281.72 57924.69 147313.3 244460.4 48981.97 272227.3 UDP-glucose 248997.1 339252.6 257189.2 418257.4 153565.2 450305 270800.4 437648.5 224208 87181.46 277029.8 46181.83 313544.9 292982.6 361316.9 246278.3 416500.9 480422 220269.1 476806.9 377149.3 630511.4 265487.8 201229.2 276603.9 377313.4 427586 388781.8 214202.2 100410.5 139374.1 197707.8 243356.4 352928.6 134416.1 256103.9 406382.6 121248.5 71017.04 127918.9 127345.1 249777.5 100582.3 318167.4 97151.94 509186.1 206785 159719.8 232310.3 335756.1 334946.1 234761.3 348823 300847.2 301598.2 223700.1 225854.1 512680.4 ADP-D-ribose 623057.6 1175960 248652.1 369622.8 103905.9 691724.4 927440.3 251930.7 332252.2 229694.6 105606.6 135281.9 253372.6 560285.4 558577.9 907737.1 1023974 826468.2 325970.8 619746 508237.4 1134313 318935.5 125200.5 510546.2 1547019 1180890 434328.4 751942.4 540250 673006.8 683325.1 1165882 434412.8 166886.6 1500624 410696.9 466985.8 95002.05 528309.9 580253.9 229431.3 118372 596955.8 474353.1 1129825 825461 995083.8 706789.8 582161.4 906644.3 557233.4 841454.7 643294.7 768549.2 558015.8 379990 1019969 Phosphate 73663790 78168190 82723940 83143740 116867300 78661980 69454540 67679190 70485770 90269890 80149790 93435750 65962410 80504580 84577900 102485300 85479390 80289600 85159790 75813990 67314020 54236340 72952080 87900680 77395870 77362360 76054750 66184120 97066820 101256600 89367940 90058980 92943130 75167650 94161180 83529240 82818470 67142990 93475620 101407600 93111850 65962960 91203830 99269420 88134580 75167450 88956580 110689400 85469340 82112320 93632900 103030600 88351100 99658430 83171100 96961900 106911900 90492900 Diphosphate 9443733 8387246 9439401 8149000 10716480 7760060 10310870 4372858 8707910 10415780 7949858 11374100 7791534 8463079 8910515 11480530 8603346 8196768 7760786 7820050 6907492 5526054 8037582 8919517 7728856 8509793 8759518 7591340 10934060 9850547 11501060 10377940 9361625 7365942 10777080 9534392 7890564 7584682 9827779 10796190 11767640 7632852 10159670 10807070 9578745 7085396 12305650 11689220 9888755 9225776 9864143 12171460 8457707 9507459 8351872 10206300 12396430 8443619 D-Glucose 1408240 1959017 2685547 1999706 2302175 1860919 1042855 1165488 1243082 1846317 2738329 1373972 904898.7 1834929 1359440 2694265 1576255 2032683 1831487 1533405 1554277 5379322 1621361 4006083 1603870 1141487 1329716 1080360 1892473 1650076 2209615 1834402 1200053 1360668 1045649 1634849 1223751 975723 1648412 2270734 1154140 781124.2 1904658 1897515 1859218 3157966 1620581 1907873 1582307 1686673 1918786 2120130 1580956 1443603 1481683 1978439 1831996 1798362 D-Glucose 6/1-phosphate 1205842 1662736 1273794 3043798 1344113 1810522 1229013 6625276 966246.8 724987.4 3436468 806483.1 1782936 1422302 1553750 1421302 1760162 1546583 1192684 1752885 1542859 3556551 1548813 3077695 1364408 1626283 1643862 1806591 885027.2 830864 1019408 1169615 1464948 1757398 1268103 1471228 2254760 1118674 865336 871126.8 1029446 1264656 776926.6 1120721 1183043 1750411 1704386 1233977 1395653 1663091 1710737 1271013 1800637 1170136 1608882 1690004 1162460 2030674 D-Fructose 1-6-bisphosphate 105656.8 104011.3 398708.8 177984.1 396725.3 73265.62 95596.31 168395.9 119948.9 105970.9 221885.3 126530.9 69446.27 50941.17 102431.1 168119.7 40523.12 24207.7 165941.5 65795.54 38088.59 291390.9 116215 186229.9 104020.2 44429.11 28015.32 50987.71 132359 156267.1 123740 26190.44 16079.96 50705.67 126310.7 36537.25 80897.05 106581.5 222935.4 182005.1 51421.39 48301.57 173052.4 177977.8 219888.1 119048 26853.31 108793.9 137710.9 71947.23 21081.8 37815.26 47391.63 39219.11 54997.95 101772.3 43720.47 150303.5 2/3-Phospho-D-glycerate 199234 133665 121379.1 340017 379341.1 299850.8 196488.2 1451228 177228.6 35593.09 347172.4 22560.05 236801 94445.88 253680.6 53132.08 129710.2 148237.2 230343.9 192371.5 254738.8 1004570 204209.2 345312 188940.1 143795.5 214458 188643.1 24619.15 73032.99 52479.43 75956.49 289533.7 280959.8 207677.5 56466.96 678292.3 49492.11 101547.5 130887.1 168119.2 252091.6 92191.66 149766.8 99882.54 817324.8 197984.1 47379.36 248955.4 386069.3 203532.6 31455.82 384245.1 169466.1 163886.2 256091 73515.88 526723.1 Pyruvate 1305174 2483190 1665481 2723518 3568176 2909301 1571074 2524485 2014754 1601292 2420502 1715939 2408629 1397139 1883402 2047118 2209724 1500092 2237503 1759504 1779460 2164814 2355262 1287969 1515933 1842478 1629280 1417792 2195845 1974433 1657457 2787855 1983923 1571235 1071622 1831472 2872894 1325288 1202725 1448966 1265003 1480433 2224854 2556574 1853948 1980648 1440521 1457142 1510318 1759162 2182991 1528483 2132283 2150751 1461107 1325449 1413891 1104434 Lactate 196964400 294713900 282578300 269215600 284194300 290593800 199567600 120830000 197501200 205812800 232917700 272943500 188664800 216106200 162861100 276657700 246790300 216165000 211934000 208170800 232702800 199854400 286423800 156549900 227752400 228779000 196971600 183029800 210721700 248456100 248047200 243657300 209630100 175334200 124607500 240014000 197646000 192512500 194501900 224391300 172723100 168478900 231203400 196770400 227317000 167442700 219663000 235950200 196835900 204182100 176653500 250342700 195842400 209946400 184943000 186366500 217328800 106223800 Mannitol/Sorbitol 1793531 1213012 1670508 2471559 2863778 637944 1178084 4170070 886845.2 980537.2 2488768 650693.7 1720929 913328.8 1737477 814524.2 1203335 433122.9 2049238 1256440 1305079 2933128 833697.6 2625187 1128286 627140.6 924677.8 2001208 1801424 2856976 1793605 585652.9 1253676 1457763 1696527 2764293 4559385 790463.2 2906572 2753216 1630261 1512998 1851570 2295172 1421377 867996.3 1497131 3319824 2115507 1221146 715009.7 1314432 835243 1652286 1228650 1875874 1027043 1295765 D-Ribose 853417.2 830116.2 2060067 949406.8 1714992 791787.8 534505.9 859991.3 1002114 2129362 881432.3 1885096 480788.8 563483.6 1246906 2060905 598511.8 422401.8 1370866 522719.9 614348.2 194079.6 1157672 1397030 1140670 780938.8 872154.9 498727 1674345 1726891 1308044 659455.6 424263 646436.9 1388522 903002.2 969720.2 528748.5 1711070 2300123 962437 247580.1 2016398 2060539 1890811 478783.1 1194216 2312146 1219506 721780.5 922902.5 2315588 510832.7 828949.8 862832.7 1858566 2221101 1094979 D-Rhamnose 25252.55 98068.75 70813.64 86246.46 109068.1 157475.5 34749.43 31513.12 44474.72 48162.27 71157.51 42308.95 26699.77 73148.41 15612.46 79174.98 73313.69 77402.54 46183.27 33358.3 39162.61 321023.3 31850.34 254048.4 77242.91 83180.88 89972.04 39261 52880.42 46646.15 51889.11 73265.7 64219.32 82412.66 23822.41 178817.5 60941.34 47231.69 35303.58 35383.92 34076.79 30433.14 40180.65 81178.81 38784.75 336069.4 49398.3 66025.6 52138.9 108440.8 69902.59 124794.4 75714.96 73233.05 81935.96 61713.28 108727.8 81333.32 D-Arabitol 892895.6 1157010 1470179 936641 1104648 1199609 572086.6 382895 769530.5 1110781 886856.8 796660.7 492532.8 829855.8 722177.3 860402.4 713498.2 1011610 791441.8 900931.2 799613.9 407860.3 739443.5 863820.7 913591.6 636943.1 722716.4 437694.6 1160239 1145457 1041137 1031741 643763.5 631283.8 711572.2 1064743 702033.8 763453.7 981405.4 1294615 705800.8 376380.9 707487.9 1044052 1045825 603133.2 877479.5 1017859 936028.2 1069266 1110972 1411094 688233.4 696053.9 444282.8 821473.4 1039324 578857.9 Citrate 6928498 4503144 3738000 4513440 1663530 6083562 10635430 8310700 7357242 2864151 5094542 4418982 8298250 11650640 6290774 5447950 7239192 12173720 5282777 8628949 8741447 7117510 6434204 4008044 5467494 7534822 9472512 6869534 6562554 2744269 4141200 7151282 7806732 8509052 4596662 10930730 7778158 9243313 5486850 4172321 3691623 12052460 3181691 3308275 3214055 6608078 4658319 5599746 6773476 7065708 13040280 9417220 9382713 8764908 7785576 4044251 6094424 7900268 2-Oxoglutarate 569902 842559.8 883617.9 622457.7 764636 814404.7 408894.8 135097.1 575573.8 610099.8 498974.9 654641.9 510257.3 671596.9 398456.2 922401.3 812384.2 739044.1 746682.8 700949.7 736394.8 587184.9 629848.9 661783.8 767904.2 517658.5 668240.8 411280.9 701277.2 752259.1 728791.5 877933.4 791344.7 432679.4 405145.5 633970.7 426684.2 349763.2 584383.6 784228.7 492370.2 389710.5 492635.4 588387 679094.6 466324.2 508212.4 767978.7 600168.2 743158.1 881214.3 948251.2 925767.8 716563.2 637020.3 671358.9 827002.3 770536.2 2-Oxoglutaramate 83842.45 69394.56 67134.3 95831.4 157319.1 91041.6 90478.12 119144.7 102419.1 99962.46 36543.86 83105.93 94942.46 56797.22 86569.14 104794.1 71100.36 67642.85 70154.67 62784.7 69757.52 62177.57 87797.37 110327.9 66701.34 54793.8 49591.18 80670.34 88729.75 99188.54 90510.46 57615.95 72375.8 82269.72 73696.75 63291.5 105768.1 68296.54 98620.09 68937.77 74097.96 78982.02 110038.8 98007.75 92115.35 73141.13 83720.62 119441 73027.46 80869.84 48518.84 67977.56 52222 53548.68 33313.76 76746.27 60262.22 58710.07 Succinate 8502669 7976456 6807354 4812343 2538435 6885490 6785304 4703982 3788603 3014051 10134030 548441 6133936 9987106 8499382 3366375 7113330 9646566 9190037 8278102 8180506 6674796 5597630 6070614 6085500 6477264 5405646 5428456 5168664 3876501 4673842 6698016 7408624 9164377 1209670 6229926 4831504 4736132 5090644 8991350 3828404 8358590 5004996 4530500 8400785 4677750 5936416 2412081 10036840 6663910 5580292 3890784 8106304 6567120 4697812 4778758 4063058 4047995 Fumarate 2174498 2317250 1647264 1757457 1602100 1957571 1329559 1876382 1241968 1810481 1248601 2040117 1167828 1270647 1242012 1984129 1636582 1239060 1575448 1463738 1186222 1856688 1386927 1252566 1443101 1526645 1927002 1204511 1575858 1672833 1700024 2375891 1911157 1370599 1665320 1951423 1949987 1195877 1220354 1325333 1503630 1335623 1157361 1758101 1279318 3619158 1650473 1632758 1682541 1923258 2164958 2544315 1334417 1502771 1926161 2029553 2189660 1903808 Malate 17839070 26016860 20582210 23676180 24405020 19626140 14228540 24062360 16041120 14675360 20843790 19812260 17133250 13980540 17544200 21458160 18026090 14410450 16795760 17634450 15734360 16634860 19636270 18764230 13218530 16306100 17470820 14821340 18251250 17975470 19336300 24680680 21055750 16237590 17633410 20273360 23322260 11877480 15885070 15498780 15211730 16991520 13468510 17400620 13382160 27012040 20342490 18278200 16721470 20591000 17327000 21484070 14128000 14003150 14266980 18647460 18275100 18226660 Oxaloacetate 21909.73 29350.6 11043.37 31036.09 39415.05 29372.21 13021.08 30237.19 25226.94 31252.69 35358.18 29079.97 15030.11 30676.79 39922.54 27360.41 27327.76 15623.62 12747.26 34098.07 20409.91 16258.09 17667.99 44026.04 13467.71 29594.56 25622.02 19551.24 26723.97 42949.94 13860.63 42643.2 11650.44 27870.3 36008.81 21552.28 21552.49 22126.34 29955.09 35485.14 34358.66 27699.63 20909.7 20911.22 14868.43 34379.94 34387.09 22470.13 28236.46 21504.82 54839.27 32955.61 43779.5 18003.74 31811.37 11276.94 17852.67 44288.54 2-Hydroxyglutarate/Citramalate 1232845 1202739 761261.2 1372866 620275.3 809685.4 1016609 1754486 676334 564203.3 974009.3 603351.8 716036.9 668445.4 1021402 370771.2 839561.9 1026323 654526.1 874058.2 886669.2 1140766 456324.5 554267.4 515350 679750.1 616098.8 548428.7 966692.5 623442.7 651247.1 455632.3 896937.7 1307897 586571.3 934463.1 1421434 574202.5 705968.1 787510.8 640127.3 918904.8 541520.6 1040659 537686.9 1246840 825025.5 395099.2 904833.3 925541.3 782595.6 638194.2 779499.1 809781.3 720973.5 528185 528353.6 716336.7 D-Erythrose 4-phosphate 96603.7 67691.01 29976.18 59665.16 55825.6 89585.54 78770.09 25673.63 82093.32 40581.96 20280.03 46389.5 62954.89 48613.5 58476.91 125736.4 77952.59 69672.71 74334.71 62024.89 61335.68 105862 51522.24 73315.79 59384.77 77749.5 97782.12 55625.8 35538.99 50559.97 66051.9 63478.33 96518.75 53507.79 29508.19 74785.02 60855.9 67985.8 36135.38 48182.14 62624.35 69822.8 25277.38 46353.69 15395.31 54407.87 81894.03 61239 80452.2 23079.83 73262.02 64637.58 80139.84 67653.71 84936.59 87845.24 69841.19 75725.91 Sedoheptulose 1/7-phosphate 199740 234770.5 91643.88 232720.2 120686.2 224620.6 198589 361786 129976.6 119881.6 193561.6 125607.3 178533.4 197361.6 171148.3 269780.5 218263.8 183325 122641.2 180503.3 187797 436349.1 158760.5 233487.1 142397.7 250246.3 320613.7 186114.2 151549 160982.1 147031.6 150131.7 280922.7 193925.8 164627 262204.2 282145.4 110939.6 80347.65 109884.4 219422 132499.2 89958.8 183117.7 120551.6 538154.9 284782.9 264794.9 223247 195772.5 174906.6 301301.2 201603.2 189589.1 281337.9 316639.2 241572.2 367626.8 alpha-D-Ribose 1-phosphate 989696 891463.6 350372.2 697230.9 555136.2 1016670 805858.8 1157358 871546.5 923371 644223.8 806958.7 573482.3 929637.2 640284 1155399 861054.3 839167.2 539560 852760.2 719250.1 739015.5 484779.5 640137.1 656317.6 1110522 1206105 718438.1 885144.8 850878.8 900694 949673.2 1262114 601310 1078771 1189707 957613.1 871521.2 293093.2 477841.5 1317534 635565.3 410097.2 769235.5 747806.2 1157040 1585991 1102102 1227182 729254.2 1385596 1405331 1476362 1197642 1377244 1605550 1398992 1502515 Glutathione 17595840 33378730 20296050 20728550 10125200 31729480 24048910 2196682 24863000 13580840 19965840 10986820 32687900 35642190 21676060 24839390 32265770 37858200 21665100 36714730 35990300 32891300 31358540 18738410 29276570 32140360 27165620 28363190 22439120 12208170 18062480 36378370 27276090 19593190 3204553 34333990 9823827 22797210 13781010 12942930 14970090 26818350 8652071 14411820 13747600 9611477 24520240 18470440 21719160 22932250 30538960 22650670 31761370 29903040 21401910 13870630 25876840 17675680 Glutathione disulfide 440117.4 604615.2 467211.5 571343.8 348861.5 750384.8 538998.6 12997.53 524449.7 454688.6 196316.6 515003.9 278599.9 521645.9 247306 527094.4 678635.7 668869.6 575665.7 422537.6 537962.8 883951.1 466075.6 531469.1 650668.8 547840.5 536264.9 499048.6 690395.4 376233.4 585977.5 500449.2 489204 342478 291497.4 840846.7 207109.3 403465.8 283466.2 174487.4 328152.5 255062 179559.4 374266.4 401163.9 203460.5 340474 468995 381174.9 538820.6 800337.3 709738.8 507100.3 647730.3 446444.3 449041.7 620976.8 403873.8 5-Oxoproline 19675070 9925421 16493230 13586080 38211100 13244940 10789650 30464370 18380270 32438650 14329590 15509580 11606380 12170790 21622830 20924980 14036940 7983038 31113330 13652610 11482090 5841094 12501020 30555180 17199820 9429115 10605970 13195320 25158840 22523260 18342000 13098990 13997250 16509540 47593930 10994180 25702340 8731941 34171150 31098790 16428950 13064780 30653610 36930260 23663710 15560860 15299150 26700390 17388100 16816550 12831080 9871196 10517650 15012030 11109220 27403740 23176180 25171260 S-Glutathionyl-L-cysteine 1056054 649577.4 2861388 1079075 1308758 1016724 678683.8 429125.7 1015432 1064980 702412.5 962346.7 525659.1 814069.6 768840 1583826 890539 799549.9 1715390 982410.1 790191 776040.8 878985.3 1588494 1164570 746867.2 662988.7 832277.1 1664455 1015860 1371508 767531 814226.2 552204.6 1384977 658417.8 927453.3 434234.9 1461518 1174714 942815.1 481001.5 933560.8 1005727 1616478 676860.4 753124.4 1587170 1091026 1020589 899510.1 897559 897063.7 992718.2 808208.4 1492360 1585440 1327497 Ascorbate 43483270 38711720 39344920 16936940 6927504 46006160 55045740 40168.87 40062010 35637390 30484430 33773120 50952700 62697870 33439870 36934060 42015720 39374590 33917110 50051970 50160620 24614930 35342690 17916580 51244890 58410320 43729220 29050640 29624690 38599220 36290030 49032640 41723700 40524760 32640850 54821480 2041612 55758430 46082630 39997070 39158760 57221560 32775780 21009190 41819620 19599820 49002690 38298710 48826580 40185040 76990820 41478720 41134880 47749570 54897260 33270870 50887440 41141070 Dehydroascorbate 3311710 4022182 4300518 3786915 4609554 3581424 2065334 895205.2 2967711 3090019 2888106 3490626 2858816 3589109 2801561 4502128 4549952 3355385 4337332 3668150 4035825 2678464 3099501 4069713 3881516 3673527 3649684 1996508 3769948 4506598 3960430 3124540 4228894 2702368 3275254 3292741 3214811 1526748 4025788 4342486 3067907 2029905 3038090 3378566 4190853 2031119 3937273 4818348 4347396 3404384 3834171 4182350 4403446 4214840 3537262 4738884 4830020 4127061 gamma-L-Glutamyl-L-cysteine 772439.1 207627.2 488544.5 279742.5 799135.2 333053.1 324899.1 405932.1 592835.2 730408.1 372090.1 785606.5 468543.2 403793.6 858309.5 975621.3 367372.2 210759.2 2302080 378125.9 458775.1 227939.1 818924.7 1146805 990457.4 472869.8 242282.1 497747.9 686711.1 534750.2 451502.5 225316.1 279339.6 364310.2 545756.7 317273 363633.1 158946.5 754049.5 955198.4 569851.2 437189 706481.8 651313.9 1113322 446435.9 716527.8 787834.4 918695.1 301702.7 245579.9 522009.9 655595.7 509270.2 1017210 1010765 1139306 815276.7 5-L-Glutamyl-taurine 220843.2 163723.8 184553.1 162983.5 680034.4 408072.5 246092.9 483259.7 483330.2 457836.8 203401.1 359852.5 184112.9 406445.8 514953.8 677927.4 407492.2 304909.3 397379.8 313227.2 219753.2 146502.8 210387.2 536491.7 353836 306320.3 341942.3 430259.7 423887.5 463378.9 515795.4 333438.3 202708.1 293710.1 654004.4 333765.3 555119.8 367391.5 534221 335249.9 435116.9 222790.4 421345.9 888670.6 708306.8 530257.4 464261.2 564277.3 319782.4 358706.1 331326.7 486913.5 435035.1 394682.1 455757.7 641329.4 843430.5 684426.5 Cystathionine 299010.6 270581.9 54416.32 800960 153739.9 52196.05 275713.8 1540027 104545.4 58958.77 680659.7 49499.7 245104.9 5346.125 711701.8 25820.05 327235.2 231490.4 71781.85 221391.3 214115.5 194307.9 24668.29 284478.8 92367.26 137907.1 255653.1 188364.1 177341.7 158276.8 93617.72 13723.2 307280 456842.2 216554.5 62507.64 906981.8 13545.39 64928.64 160489.9 337899.5 626500 256417.8 360693.5 183175.2 949098 319012.6 165044.1 170810.5 235799.2 28651.44 0 210821.2 212212.6 95760.56 299478.1 173761.3 308109.9 3-Phosphonooxypyruvate 41187 68237.2 66914.07 39244.37 52665.18 81836.66 60311.26 31634.82 59758.55 52682.03 32553.09 80364.11 48046.31 76748.48 12565.65 82543.57 74417.91 81999.95 60644.48 89040.41 82914.27 72012.22 77258.25 68063.86 84774.03 59627.66 91745.62 45673.45 60675.36 22644.28 60928.04 88120.13 90589.16 51016.45 23619.19 84735.98 37797.75 81547.7 12081.77 63850.2 53226.36 56203.11 35685.21 63575.06 65473.36 92333.06 81309.05 80802.01 70779.02 76334.95 112442.6 124375.2 92591.66 76025.73 73190 85129.93 102274.9 89961.02 N-Acetylneuraminate 433643.3 366052 446837.9 453024.8 448347.8 500397.7 331520.2 173944.1 430238.8 371743.6 368062.5 297513.3 265834.2 374181.2 342316 436723.4 356612.8 357046.7 433866.6 319942.8 350672.3 785488.4 277918.7 597995.2 312112.8 332033.4 242327.3 352720 566742.2 580459.9 641874 458168.1 519008.1 339134.3 328107.7 610522.2 382320.9 282627 411600.8 408052.5 211013.9 344922.9 334158.3 467311.8 354239.3 639445.8 531804.7 390602.8 394038.1 360117.8 407051.5 540727.5 444322.3 405626.2 309454.4 278882.2 388415.4 395909.5 N-Glycoloyl-neuraminate 98981.48 84553.98 89362.31 106538.6 87978.84 90971.18 55815.05 106162.5 72358.8 143354.3 135245.8 67584.83 72993.79 102341.9 76826.96 89481.57 75369.09 82421.77 87797.26 95475.12 87577.69 182822.5 81284.38 127210.7 74112.22 68152.66 38131.14 88841.74 93754.34 154021.7 298696.3 46025.47 62684.5 102488.2 137458.8 87796.59 107581.5 75020.09 98174.9 107963.7 55116.7 48204.41 60288.61 68118.34 69072.6 101816.1 153415.8 64799.93 66373.18 114349.3 147178.9 77341.77 63831.39 55571.88 50956.66 84652.52 88900.34 142442.9 alpha-D-Glucosamine 1-phosphate 621128.3 638457.2 2112030 530133 408527.6 335056.6 343630.8 279660.7 320310.7 270720.8 427257.9 224172.8 240975.2 308262.5 274145.2 290754.2 326481.1 276828.1 300496.4 338077.7 308173 264500.9 278146 664341.2 287311.1 282365.3 272865.3 298574.4 494039.6 315523.3 321556.7 383959.2 287573.3 366556.4 214076.1 315443.3 306826.4 283299.2 498221 400950.1 307629.8 276055.2 309614.8 269162.8 282556.7 216012.6 296357.1 328340.8 311987 314536.3 299756.3 300400.2 275409.1 343822 245584.2 265477.2 301887.1 226783.6 1-4-beta-D-Xylan 501624.7 357540.3 769663.5 413010.7 882492.8 302527.2 381230.1 208570.2 404914.6 866670.7 483353.8 778199.5 289826.5 253262.2 416645.3 633774.9 263587.5 185112 608827.9 278986.7 360328.7 131047.6 520768.7 561529.5 361278 340293 362877.8 274694.9 658982.1 701821 711397.2 302275.2 239263.3 316722.3 493601 358017.1 398298.2 255569.7 831075.7 806316 478444.6 156253.8 731338.8 730460.4 589379.7 225613.1 448527 820198.1 418941.5 451906.5 345844 734027.7 274830.6 434538.8 473116.4 685165.6 803216.2 431264.2 UDP-N-acetyl-D-glucosamine 670320.7 977812.8 388532.5 1526806 640973.8 1115391 736187.5 1907321 517957.5 194562.6 1407385 254207 820515 689962.6 1218817 695296 1143636 956205.2 383712.7 956463.2 873150.8 1982993 889205.7 1096495 699035.2 992603.5 1152336 962404.7 421205.3 388049.5 291489.8 636214 559079.6 1147501 416099.1 589293.5 1590450 252403.8 208450.3 240380.7 445971.8 824456.7 343916.5 824327.7 266772 1936163 550279.2 364645.2 395991 869725.2 555133.2 354797.7 812907.5 579987.8 734528 641114.1 516515.4 1190697 CMP-N-acetylneuraminate 118347.8 140750.7 135231.2 208111.9 143970.9 285874.4 123781.5 151671.5 175615.7 93194.91 143105.1 133047.2 98398.9 211498 117495.2 184375.4 185230.4 146829.8 125600 140721.8 161930.1 691575 159473.9 557024.7 154515 152425.1 170326 149682.8 170738.4 109351.3 143512.8 167269.8 151975.5 155509.8 128897.2 311335.3 181055.6 101089.9 107722 77021 90771.01 121906.3 90644.56 139891 99003.81 524082.4 122253.9 108961 109711.1 146673.2 245432.9 187332.8 178401 187186.4 141335.7 140203.5 169752 199976.8 Phosphocreatine 727442.8 562873.9 290082.5 1976445 703222.8 1369527 300333.9 2188324 362028 0 979885.7 1495.482 1519857 707567.7 1366313 4307.053 622860 676671.3 565406.4 1403596 1176119 529224.9 1639910 994659.8 228216.6 154707 979261.5 866681.7 110442.2 12226.61 7577.529 595375.4 596163.8 2339553 252444.3 28842.9 2698948 714194.8 119680.5 98858.75 29552.43 2142006 228402.3 929241.8 66972.8 923190.8 189854.6 12228.84 124219.2 630272.6 321682.1 0 1212190 456307.9 365268.8 39885.25 95745.72 554514.7 N-Acetyl-L-citrulline 172751.5 271795 146072.3 623845.5 315663.2 87354.47 142701.4 2649029 99562.54 49157.99 978854.5 101822.8 246332.7 68495.43 476605.6 108140.1 230697.9 119947.1 181213.2 138644.3 136546.8 74488.6 95420.07 406288.6 117426.4 104520.1 207649.8 311545.8 161328.8 374550.1 226980 115439.1 185005.2 235989.2 119633.2 152282.5 1310428 57778.68 100584.8 192474.9 335215.3 234609.9 239849.8 206398.8 519198 287024.2 227255.7 375758.3 314738.1 136409.2 42475.2 47524.44 114280.8 198852.8 123418.3 200899.8 73845.2 64572.36 trans-4-Hydroxy-L-proline 895695.2 978486.3 1193420 1804759 2111797 489303.3 687769.3 3419312 651792.3 713620.5 1831639 762691.6 1032174 655690.9 1304971 999283.3 870667.6 599225.2 1571323 1042012 984356.3 421258.9 780228.8 1880588 876999.3 422161.7 714562.7 1096813 1100126 1915457 1315122 706300.3 857134.5 797658 895233.4 627598.3 2352350 352780.4 1499664 1184820 1025904 993247 1760825 1057512 1679677 1038567 973582 1820879 1551348 1021183 410044.6 597577.7 849852 1176914 845247.8 1431731 666562.6 465660 Taurine 174043700 208759600 202430200 131495800 233949500 203787600 163869500 87037260 155199800 188408600 134318000 187375700 132966700 200570000 154843700 246627300 198819800 195181600 230605400 186448900 208797300 145698300 168425100 164137100 189428300 175740900 165059300 192868200 199268500 192105300 220962300 220568100 187219400 150341400 150988100 198766700 142258800 163329100 165150500 188909100 164412200 148346600 177588700 180282900 215229900 136876900 191594000 242109800 159745700 198741100 160376900 232980300 212076500 216874800 229512800 214871400 197605900 191583800 3-Sulfino-L-alanine 176306.3 188089.6 179945.2 186513.1 257730 206763.7 126962.6 197123.9 200832.3 150708.4 238417.8 147928.1 99572.73 134895.7 121752.1 302011.8 158719.3 225834.1 265052 146796.4 190415.8 165276.5 180225.4 241987.2 193421.3 139466.5 148674.8 127783.5 233235.8 173158.2 180073.1 187431.7 238090.9 138797.6 153536.4 158902.4 207521.4 84456.85 175267.3 351865.4 141656.8 116881.9 134614 192139.5 206824.5 237405.9 203497.6 264103.2 256875.8 205174.8 152055.6 242179.2 207059.3 210824.6 150015.1 218303.4 254393.7 284862.8 Thiosulfate 22943.88 43622.52 40739.69 19380.52 34266.25 31197.98 21135.08 47227.28 22965.72 33470.56 28529.55 32999.93 18411.14 34676.36 27447.87 38770.41 24701.55 19748.86 29598.43 36223 25611.55 3310.4 21057.85 11094.85 16302.63 27704.58 22682.08 19310.06 36639.63 60542.97 47856.72 76918.52 27936.08 31019.02 26659.66 51800.27 37203.06 23160.51 56003.44 42282.02 33110.83 44152.82 75943.51 71103.3 46897.5 18011.64 31885.56 56631.19 32851.66 37790.88 31452.43 36073.44 26149.92 26906.51 27871.77 35949.03 20159.98 19024.46 3-Sulfocatechol 17053.33 22404.2 19727.94 16069.57 9434.598 13828.89 10675.49 26960.2 9946.512 11168.64 26460.8 10568.09 11109.7 1240.729 7588.402 5716.925 13118.11 10325.36 4562.068 6749.47 8086.008 15686.66 6832.136 5664.435 924.558 3527.563 8361.616 2184.795 11017.55 16491.96 23709.79 17932.79 20968.36 3099.198 1394.189 6214.418 5308.874 11622.6 20636.59 22944.59 17748.77 19750.7 24308.02 10033.82 9771.552 8588.775 11388.49 8296.483 9375.332 9255.557 9010.765 11340.95 9448.278 4323.693 3798.424 551.9249 1313.16 542.7289 (R)-S-Lactoylglutathione 13521.78 8563.862 13624.44 15188.35 25432.62 13023.16 5288.099 56985.48 9051.183 25850.17 7602.923 24798.81 21714.82 5929.204 22335.71 32554 18973.13 16647.99 66481.34 10657.95 7086.107 4549.963 26300.47 32357.11 46309 17898.57 10052.47 7625.77 19038.1 16862.65 14926.1 7309.164 8682.849 6122.392 15510.45 8512.865 24006.7 3937.732 13378.09 22214.05 18531.04 7784.869 18710.88 20816.81 33263.31 10586.59 12067.97 17186.25 27076.86 5770.541 5000.831 18313.17 22482.44 6496.318 40899.95 39058.71 52186.14 29799 Indolepyruvate 108937.1 120808.9 131591 119886.1 131234.3 50300.75 78671.75 95451.93 99978.04 90382.28 87377.49 59449.57 106893.9 97014.5 107381 76900.59 77911.55 50237.3 112973.3 134383.1 86215.43 49505.93 80136.32 157071.2 114115.5 65145.7 91556.94 136442.3 113237.6 92414.94 99359.85 61263.36 111069 83741.21 124185.8 114097.8 112196.9 29765.39 121281.7 165808.1 97808.37 97796.25 101654.3 111974.7 144769.4 75679.74 94231.72 181989.8 147418.5 86532.22 32987.41 43480 85919.01 118965.3 97797.77 115744.4 79934.78 120413.6 quinolinic acid 1232076 1410609 2155994 698695.2 1740865 2510964 1138244 359198.5 1108492 1253151 597137.8 892999.1 997766.2 847364.4 622236.4 2376124 1356335 999022.2 1056656 907431.7 910618.5 348254.7 812252.4 559357.2 708942.3 637931.6 531440.5 1270849 1638434 1768136 1504055 1685633 1328766 720344.8 1018990 1202651 945615.8 1013081 789705.2 884305.7 779111.9 644945 894417 1243249 977480.8 420534.7 942043.8 1530102 704528.8 898171.5 795544.8 1012671 1140558 1036939 963325.1 803492.6 920058.7 1168829 Glycerol 3-phosphate 3252587 1324575 1737593 4245244 1617489 2219277 2096497 8000884 2570887 256980.5 7864640 131111 4391653 5067434 4968256 570901.8 2565335 4970486 5304732 6210274 4277904 3155647 4710610 3961138 2906622 2712156 2268063 3839521 987991.7 517229.7 526425.4 1659285 2946184 8786300 721680.5 800759.3 4686382 1937282 1506811 2161328 4071955 6319584 1401638 1824527 2723073 7103754 2795522 1042773 2433023 4153532 2112068 285068.4 3695798 2338508 1284217 5438684 779442 3231270 Ethanolamine phosphate 4286678 4417392 2686464 6406410 1528205 3014665 2328544 8566955 2309530 608961.9 5735406 585059.3 2500802 2673863 3740203 1297589 3444239 4236812 3327661 4010359 4186921 7369648 3394627 4419004 2710636 2694192 2977629 2494290 1264088 1061830 1137077 2692948 3956406 6602316 1974981 2025774 6990750 1362750 1662004 2508636 2674785 4644838 1217901 2660175 1521713 10828260 2775913 1621161 3535366 3952479 3317060 1044074 4691240 2448719 2620755 3976825 1327759 7070896 Sphingosine 1-phosphate 31963.23 36921.21 31117.07 31523.3 38246.79 27029.22 27728.17 27828.22 31701.09 31355.55 31950.62 28106.94 26039.31 27491.17 27865 31664.08 33322.89 28041.19 24844.28 32627.08 20839.63 50950.25 23465.89 41315.88 24798.87 25096.1 34342.92 17435.35 31465.95 33347.11 35375.84 31313.67 29688.53 26119.05 35483 28339.79 25746.39 20808.33 29794.72 31541.98 36676.12 25823.54 26012.52 34375.44 35074.74 39824.35 32457.84 37249.13 26387.87 27989.7 30649.64 23780.56 28683.01 43634.64 16805.92 36426.92 26380.45 25589.75 Heptanoic acid 521838.5 805517.2 849926 787447.8 908296.8 692616.4 312211.8 983814.5 523414.5 720462 780283 473025.4 316770.1 783299.2 488590.1 850919.5 767759.8 1058777 788079.2 745026.7 832021.7 741652.4 702744.3 888250.7 451890.5 602680.2 539090.6 493230.5 940392 794178.2 583192.9 857676.7 702179.2 542142.7 591872.4 838034.9 579192.5 416487 617437.7 695326 628299.6 328144.9 472558.5 695500 995176.8 758483.3 471698.2 886794.2 779395.5 997061.7 729730.8 1133912 711567.3 824445.5 517225.9 913750.9 688745.6 858413.8 Octanoic acid (caprylate) 660222.2 1246414 1118210 933658.2 1077426 870002.7 543483.5 1259025 819793.7 844843.4 2023326 789357.8 392105.4 955478.7 828737 720489.9 927010.6 1329907 1126600 1294286 1194489 798229.7 1110574 1062078 649712.9 748299 797717.3 694450.1 1295971 1195902 798352.8 999632.5 920257.3 926233.9 589906.2 1010537 930540.3 531032.4 812097.7 1022625 549065 513928.2 590992.2 958805.2 1171470 718156.4 664920.5 900880.5 1275671 1420059 1085348 1442468 582878.9 942531.2 680769.1 1297514 1022444 1250297 Nonanoic acid (pelargonate) 1488740 2667479 1906431 2292502 2369338 2543926 1041091 3404971 1574090 2257927 2690005 1895283 922146.4 1966376 1882524 2746333 2762102 2884475 2775980 3237311 2935024 2473485 2502537 2931192 2156770 1200617 2292520 1966848 3779606 2532269 1988964 2754055 2664154 2167872 2011226 3689422 2231076 1848916 2281124 3082379 1613890 1061572 1773384 1943125 3824150 2022767 1731193 3069199 3748063 2540601 2593547 3691911 2951942 3168008 1701488 3158797 2669676 4038028 Decanoic acid (caprate) 363890.4 551719.8 483998.4 437238 465818.3 448366.9 102890.9 595097.3 349631.8 494385.1 1242812 328748 151581.5 369127.5 315783.3 459511.6 424099.8 762213.3 439476.2 414071.8 474290.8 394125.7 433796.3 530739.4 359262.9 350266.2 379244.2 212347.1 603158.8 524047.8 365489.1 496303.8 470281.8 333176 347153.2 487760.8 445216.8 292159 301279.6 453301 373403 194313.4 328062.3 369460 519217.9 466948.6 334677.1 538503.5 574722.1 655116.2 359167.6 478157.9 404873.2 455989.8 267367.6 554525.8 373976.7 581761.8 Dodecanoic acid (lauric acid) 663136.6 680594.7 577252.9 427181.2 507689.9 328468.6 398272.8 384368.3 263246.9 457752.7 3340036 265984.3 193990.8 413466.1 428172.2 353299.1 524492.5 873106.9 354920.5 433112.8 465486.2 434394.1 257657.4 584069.6 317913.4 377811.5 425267 270092.8 583450.1 797487.3 491622.2 377950.9 352328.8 318145.8 293035.5 419078 415020.8 206087.5 406632.5 477170.7 310512.4 143916.5 296577 536309.4 437229 415061.7 265631.5 390082.4 484044.8 1572873 415571 372132.1 357811.5 383450.8 157482.5 458728.1 340837.6 429266.2 Tetradecanoic acid (myristic acid) 5853962 9024387 6442412 3276711 3704887 2495672 4518866 1142356 2117706 3175271 38563420 1347238 1312501 2144907 3272309 3009631 5674386 10645400 1584894 3580666 2407820 3672929 1115217 6591736 1873975 2468552 2877466 880710.4 4446146 7537816 4084930 1758228 1569214 1953899 737328.5 3692375 2090186 639060.8 2294808 3493288 1651903 845737.2 2230507 5940150 2492121 2452115 1825919 2362188 3902047 15720100 2036924 1509001 1829225 1529673 554084.1 1334212 2405668 928380.6 Hexadecanoic acid (palmitic acid) 45795490 62479760 48296040 39271000 39166330 45142030 34295160 30558580 24507410 41252320 96530460 18589270 15974180 31419880 32938910 51187670 52236770 52108650 33857760 44043780 33861750 34092420 23256390 50811580 28138980 27864590 32863120 24192530 58890930 48606510 49426530 28311710 38710190 28088290 21914770 40362720 32653220 17097610 36532560 52159520 29360940 17016360 31915820 46888270 38369620 32044420 34577220 44499300 46780960 59854220 37060260 34275120 29298760 40626540 22043310 38552950 40121390 27992390 Tetradecenoic acid (myristoleic acid) 395647.8 439961.2 451881.6 156541.2 185817.6 104014.2 389480 53659.92 158092.6 240942.9 2716353 67583.02 93989.41 108833.4 220221 140145.6 334302.5 1071500 93158.88 142847.8 127604.5 194953 42968.62 373398.3 104728.7 150089.9 120011.1 35840.65 170934.6 474096.3 159450.4 82224.08 91014.38 102218.6 87140.08 194669.8 164060.8 32922.11 272597.5 212113.5 85655.79 37079.75 127838.8 224453.9 132244.4 132730.7 64652.75 95363.41 168577.5 1320750 125587.8 71042.49 64294.14 72716.99 32922.18 69933.21 112141.9 61282.64 Hexadecenoic acid (Palmitoleic acid) 17228450 20264000 19593460 6583592 9400218 7973488 21044760 6054004 8573587 7930504 111823400 4427624 3679751 6708870 12359100 7189768 17761200 36330990 3866159 7980508 6121568 9609147 2224197 19688240 5282847 8566122 6138636 2131173 8364276 18724900 8459104 3819495 4940440 6120206 3220983 14104560 9530320 1939483 5598774 8284600 4397694 2155933 4282890 12492110 8710376 5703854 4700968 5785678 9926684 38431400 4492234 3154653 3170325 5570328 1681942 3909050 6467648 3753047 Octadecenoic acid (Oleic acid) 45477810 54016780 55756270 38031500 49410860 30436590 33422820 30837860 23682830 37818920 107408200 22422160 21656320 34196500 34294600 42510960 40778340 54160590 29394930 36684690 28476500 37699170 18411490 49292330 24348450 25233310 27090000 16557880 45598680 54983150 42374600 25755670 30590350 24579640 19755260 38552020 32853190 12097780 33952160 44990390 24868260 17205170 30348050 50975060 39297620 29882390 28907360 43377550 42892050 85099780 28806600 29441790 27261030 38337540 17200280 32417900 32575540 23561250 Linoleic acid ((9Z,12Z)-Octadecadienoic acid) 113333200 71678890 104477000 131615100 140571900 91914730 87163030 113351100 51098010 122216300 148044200 55119140 70268890 97358820 111007400 112421900 87645020 70826140 74066960 86110620 58075010 57199950 60192240 99742980 43790230 64866790 53711850 46328480 128760500 67297590 112185500 91682020 102825400 47821300 64800110 83824260 84554570 34766360 110802000 128848300 71205130 42665840 118117800 130533500 104131100 44374600 90971460 104985900 121828400 85999460 64719500 98195260 83573540 120011600 39234590 54102960 92702500 53292930 a-Linolenic acid (Octadecatrienoic acid) 18590110 12999930 16944520 7485522 17572600 7262548 8910787 1991790 2666873 20647460 22749290 4482070 8841556 9186595 13616130 13345740 8705588 7528578 7121486 8243762 6385348 5884246 3359358 4759324 2962226 3409298 1948318 1240476 25406940 7452414 12901250 7277366 8090822 2379247 1735678 7134300 3787501 2845710 12166810 15556640 5651306 4382848 9236695 15855640 9278092 1739582 6672012 11030870 18914800 7977382 4535890 9154081 6754014 7677464 1297086 3900852 6122694 1651691 Arachidonic acid (Eicosatetraenoic acid) 41361070 30905480 40935250 65436800 66403730 19980800 39726910 114655200 33105130 35090550 63264190 23093090 39348780 28757110 56868510 33904210 33725250 21946820 30836870 31071380 30058460 17944450 28935150 77695610 24618620 22350740 31562860 38285780 38811680 41824570 47151920 24930980 28515030 33163320 55876970 24610440 80897320 14828310 54361450 68646620 45366060 26905320 55341920 44790070 52749430 33316890 45422480 44571740 50329410 27061720 18618070 23193270 27178410 36987720 19878150 43099880 35974770 22513040 Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraenoic acid) 951704.4 673311.7 976376.7 538777.1 603688.4 329606.6 697594.9 103919.6 125225.7 955055.8 1024066 246623.2 429243.4 411270.2 750635 613651.6 298385.8 345814.9 327785.5 347161.2 359926 212545 125023.8 263304.5 155187.9 143580.1 96306.19 74833.57 1247773 555601.9 524583.2 286785.4 312654.4 105257.6 143582.8 220382.8 194041.2 145042.5 617451.6 776121.8 279198 251677.4 475003.2 596769.4 367870 100370.9 269906.9 451098.9 917886.1 433875.3 163240.4 261508.3 232293.3 308605 49794.53 199202.3 249161.8 114521.3 Docosahexaenoic acid 21178200 16412890 17091660 20527560 30088580 11428680 16493750 34551410 16028110 22514450 39526360 15858790 17429780 12994100 30013670 14436280 18167630 7658726 15002830 15771580 11031440 7867878 14014120 36104750 12130320 10786910 16293340 16559460 24214800 20496140 21264210 11593060 12783870 13458290 26651690 10828180 25844110 5796702 32996570 30175870 18700710 9425929 16234660 22352080 25537250 14780200 16538430 23097550 24368200 12065050 8633484 9666384 9316203 25422330 10090530 15528360 15583700 13292300 Adrenic acid (7,10,13,16-Docosatetraenoic acid) 2263414 2270626 2583286 3891719 3765796 531867.3 1979796 3558010 1874788 1715759 4584504 1487513 1775358 753366 2635108 1109357 1786796 1380787 1591434 1306551 1595841 1148089 914871 3902051 1103361 799722 1342580 1382269 1942215 2903196 1826528 787717.7 1310089 1240664 3450647 1148283 2847935 573280.5 1987917 2462802 3000580 1303048 1992406 1856497 1891888 1957721 1603448 1976337 1737286 2070311 721741.2 759317.8 822792 1940520 895013.2 1988753 1297969 1159087 Eicosapentaenoic acid 12668860 9194124 14875530 11667500 12444790 6034198 10034180 13810400 5005912 11268330 10765860 5030666 8079106 5270318 10429270 9146175 6014580 5787898 5818324 5284423 4935610 3358453 3625239 8061938 3101188 4361322 3729218 3514676 10814130 7061488 6425534 4791210 5421252 3868156 8988519 4818778 11783820 3801798 10412110 17429220 6990014 4603734 7223234 8398493 7986944 2960571 4849554 8058452 10617230 4291753 3786613 5199228 5273782 7857536 2876158 4612453 5312256 3596931 (8Z-11Z-14Z)-Icosatrienoic acid 5534740 4949738 5117642 7320320 5812590 2392304 3593336 13153670 3575557 4276478 11159230 3701222 4098841 2069930 5230410 3006574 4236188 2734511 3697561 3224154 3421324 2143695 2514360 6290766 2357888 1933881 3291532 2530188 4584202 6263206 4267202 3234992 3566595 2907026 6498850 3641382 7418520 1770755 5182132 6955576 4763502 3403464 4592002 4683302 4605542 3452728 2883911 5027726 4814760 4181083 2179692 2317717 2690660 4586114 2498303 3691620 3080636 2690490 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid 3884220 3597803 3986731 5600296 5428734 1833462 3168539 7971012 2173256 2602685 7238332 2618772 2619522 1514113 4171380 2590021 2636680 2036196 1981855 2241924 2300520 1335018 1576884 4944474 1518390 1742426 2333252 1473193 2695248 3429749 2783129 1571540 2264094 2188798 3877490 1430079 6137812 996696.5 3681526 3846974 3617491 1893100 2667430 4164984 3726173 2143724 2832981 3225504 3435735 3098142 1055836 1451037 1374016 2882599 1274709 2037342 1939688 1543327 Bilirubin 7856.466 8526.136 6115.818 13583.61 9034.4 5274.925 15391.65 6577.733 13169.29 11635.79 15786.1 16633.05 17073.88 16069.22 9084.13 5811.74 17090.74 15633.91 6976.156 13861.22 17726.44 11043.11 11168.09 4028.659 4253.242 13504.82 14412.21 8374.952 17531.09 10451.22 13987.95 15768.09 15094.71 16239.56 10964.16 9112.288 16251.91 9897.338 8524.855 6179.432 11912.55 14932.77 6760.108 5500.946 6897.42 15465.5 20508.95 13048.08 12471.61 9257.046 13970.63 15609.81 9601.573 18272.28 16398.47 10218.03 15293.79 9624.03 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name CmpdID parent medRt ATP C00002 505.9882 0.5490319 ADP C00008 426.0219 0.580155 AMP C00020 346.0556 0.6556718 GDP C00035 442.0169 0.5672159 GMP C00144 362.0506 0.6215244 Guanosine C00387 282.084 0.6802872 CDP C00112 402.0106 0.5577657 CMP C00055 322.0443 0.6115509 dTMP C00364 321.0437 1.750803 Thymidine C00214 241.0862 1.941829 UTP C00075 482.9611 0.5414231 UDP C00015 402.9944 0.5495371 UMP C00105 323.0283 0.6153286 Uracil C00106 111.0185 0.6738352 IMP C00130 347.0397 0.6231825 Inosine C00294 267.0732 0.6805944 (S)(+)-Allantoin C02350 157.0355 0.6700597 Urate C00366 167.0199 0.6463014 Adenylosuccinic acid C03794 462.0666 0.5306924 UDP-glucose C00029 565.0472 0.5573323 ADP-D-ribose C01882 558.0641 0.583497 Phosphate C00009 96.96799 0.6078902 Diphosphate C00013 176.9347 0.5995466 D-Glucose C00031 179.055 0.6449479 D-Glucose 6/1-phosphate C02965 259.0222 0.5848647 D-Fructose 1-6-bisphosphate C00354 338.9888 0.6074859 2/3-Phospho-D-glycerate C00631 184.9846 0.5598315 Pyruvate C00022 87.00729 0.6386817 Lactate C01432 89.02283 0.6230719 Mannitol/Sorbitol C00392 181.0695 0.6772408 D-Ribose C00121 149.0446 0.6648465 D-Rhamnose C01684 163.0602 0.672245 D-Arabitol C01904 151.06 0.6699944 Citrate C00158 191.0186 0.5823607 2-Oxoglutarate C00026 145.0129 0.6795478 2-Oxoglutaramate C00940 144.0288 0.6181098 Succinate C00042 117.0178 0.5840789 Fumarate C00122 115.0021 0.5661662 Malate C00149 133.0128 0.5721394 Oxaloacetate C00036 130.9997 0.6117648 2-Hydroxyglutarate/Citramalate C02630 147.0287 0.5640126 D-Erythrose 4-phosphate C00279 199.0004 0.6197117 Sedoheptulose 1/7-phosphate C06222 289.0329 0.5901342 alpha-D-Ribose 1-phosphate C00620 229.0112 0.591407 Glutathione C00051 306.0762 0.6309449 Glutathione disulfide C00127 611.1445 0.5545565 5-Oxoproline C01879 128.0338 0.6276271 S-Glutathionyl-L-cysteine C05526 425.0802 0.5953861 Ascorbate C00072 175.0237 0.6218267 Dehydroascorbate C05422 173.008 0.6770301 gamma-L-Glutamyl-L-cysteine C00669 249.0546 0.6197324 5-L-Glutamyl-taurine C05844 253.0497 0.6059202 Cystathionine C00542 221.0596 0.6348391 3-Phosphonooxypyruvate C03232 182.9671 0.7505046 N-Acetylneuraminate C00270 308.0984 0.6154638 N-Glycoloyl-neuraminate C03410 324.0935 0.6106791 alpha-D-Glucosamine 1-phosphate C06156 258.0381 0.6027156 1-4-beta-D-Xylan C02352 131.0337 0.6738732 UDP-N-acetyl-D-glucosamine C00043 606.0742 0.5587261 CMP-N-acetylneuraminate C00128 613.1398 0.5566862 Phosphocreatine C02305 210.0277 0.5598461 N-Acetyl-L-citrulline C15532 216.0982 0.6456799 trans-4-Hydroxy-L-proline C01157 130.0497 0.6587705 Taurine C00245 124.0059 0.6486732 3-Sulfino-L-alanine C00606 152.001 0.6243322 Thiosulfate C00320 111.928 0.5590046 3-Sulfocatechol C06336 188.9855 1.480213 (R)-S-Lactoylglutathione C03451 378.0976 0.5686878 Indolepyruvate C00331 202.0478 0.86138 quinolinic acid C03722 166.0166 0.6475514 Glycerol 3-phosphate C00093 171.0052 0.5932636 Ethanolamine phosphate C00346 140.0107 0.6214443 Sphingosine 1-phosphate C06124 378.2397 3.111609 Heptanoic acid C17714 129.0908 1.933961 Octanoic acid (caprylate) C06423 143.1064 2.040257 Nonanoic acid (pelargonate) C01601 157.1221 2.12333 Decanoic acid (caprate) C01571 171.1379 2.202677 Dodecanoic acid (lauric acid) C02679 199.1696 2.38775 Tetradecanoic acid (myristic acid) C06424 227.2011 2.659511 Hexadecanoic acid (palmitic acid) C00249 255.2325 3.067187 Tetradecenoic acid (myristoleic acid) C08322 225.1855 2.438764 Hexadecenoic acid (Palmitoleic acid) C08362 253.2168 2.702019 Octadecenoic acid (Oleic acid) C00712 281.2481 3.111556 Linoleic acid ((9Z,12Z)-Octadecadienoic acid) C01595 279.2325 2.761873 a-Linolenic acid (Octadecatrienoic acid) C06427 277.2169 2.532273 Arachidonic acid (Eicosatetraenoic acid) C00219 303.2325 2.657125 Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraenoic acid) C16300 275.2012 2.394835 Docosahexaenoic acid C06429 327.2325 2.550199 Adrenic acid (7,10,13,16-Docosatetraenoic acid) C16527 331.2639 2.946957 Eicosapentaenoic acid C06428 301.2169 2.468738 (8Z-11Z-14Z)-Icosatrienoic acid C03242 305.2482 2.850735 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid C16513 329.2482 2.678099 Bilirubin C00486 583.2543 1.805833 METABOLITES_END #END