#METABOLOMICS WORKBENCH micaelaroy_20211227_133643_mwtab.txt DATATRACK_ID:3011 STUDY_ID:ST002035 ANALYSIS_ID:AN003310 PROJECT_ID:PR001288 VERSION 1 CREATED_ON January 3, 2022, 7:58 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 (Heart) 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=AM7-1 SUBJECT_SAMPLE_FACTORS - 2 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM7-2 SUBJECT_SAMPLE_FACTORS - 3 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM7-3 SUBJECT_SAMPLE_FACTORS - 4 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM7-4 SUBJECT_SAMPLE_FACTORS - 6 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM7-5 SUBJECT_SAMPLE_FACTORS - 7 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM7-6 SUBJECT_SAMPLE_FACTORS - 8 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM7-7 SUBJECT_SAMPLE_FACTORS - 9 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM7-8 SUBJECT_SAMPLE_FACTORS - 10 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM7-9 SUBJECT_SAMPLE_FACTORS - 11 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM7-10 SUBJECT_SAMPLE_FACTORS - 13 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM7-11 SUBJECT_SAMPLE_FACTORS - 14 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM7-12 SUBJECT_SAMPLE_FACTORS - 15 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM7-13 SUBJECT_SAMPLE_FACTORS - 16 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM7-14 SUBJECT_SAMPLE_FACTORS - 17 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM7-15 SUBJECT_SAMPLE_FACTORS - 18 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM7-16 SUBJECT_SAMPLE_FACTORS - 19 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM7-17 SUBJECT_SAMPLE_FACTORS - 20 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM7-18 SUBJECT_SAMPLE_FACTORS - 21 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM7-19 SUBJECT_SAMPLE_FACTORS - 22 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM7-20 SUBJECT_SAMPLE_FACTORS - 23 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM7-21 SUBJECT_SAMPLE_FACTORS - 24 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM7-22 SUBJECT_SAMPLE_FACTORS - 25 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM7-23 SUBJECT_SAMPLE_FACTORS - 26 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM7-24 SUBJECT_SAMPLE_FACTORS - 27 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM7-25 SUBJECT_SAMPLE_FACTORS - 28 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM7-26 SUBJECT_SAMPLE_FACTORS - 29 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM7-27 SUBJECT_SAMPLE_FACTORS - 30 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM7-28 SUBJECT_SAMPLE_FACTORS - 31 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM7-29 SUBJECT_SAMPLE_FACTORS - 32 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM7-30 SUBJECT_SAMPLE_FACTORS - 33 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM7-31 SUBJECT_SAMPLE_FACTORS - 34 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM7-32 SUBJECT_SAMPLE_FACTORS - 35 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM7-33 SUBJECT_SAMPLE_FACTORS - 36 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM7-34 SUBJECT_SAMPLE_FACTORS - 37 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM7-35 SUBJECT_SAMPLE_FACTORS - 38 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM7-36 SUBJECT_SAMPLE_FACTORS - 39 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM7-37 SUBJECT_SAMPLE_FACTORS - 40 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM7-38 SUBJECT_SAMPLE_FACTORS - 41 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM7-39 SUBJECT_SAMPLE_FACTORS - 42 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM7-40 SUBJECT_SAMPLE_FACTORS - 43 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM7-41 SUBJECT_SAMPLE_FACTORS - 44 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM7-42 SUBJECT_SAMPLE_FACTORS - 45 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM7-43 SUBJECT_SAMPLE_FACTORS - 46 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM7-44 SUBJECT_SAMPLE_FACTORS - 47 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM7-45 SUBJECT_SAMPLE_FACTORS - 48 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM7-46 SUBJECT_SAMPLE_FACTORS - 49 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM7-47 SUBJECT_SAMPLE_FACTORS - 50 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM7-48 SUBJECT_SAMPLE_FACTORS - 51 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM7-49 SUBJECT_SAMPLE_FACTORS - 52 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM7-50 SUBJECT_SAMPLE_FACTORS - 53 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM7-51 SUBJECT_SAMPLE_FACTORS - 54 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM7-52 SUBJECT_SAMPLE_FACTORS - 55 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM7-53 SUBJECT_SAMPLE_FACTORS - 56 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM7-54 SUBJECT_SAMPLE_FACTORS - 57 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM7-55 SUBJECT_SAMPLE_FACTORS - 58 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM7-56 SUBJECT_SAMPLE_FACTORS - 59 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM7-57 SUBJECT_SAMPLE_FACTORS - 60 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM7-58 #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 Heart #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 ADP 1101632 1782612 927962.5 899050.5 1269242 1587564 2620621 955646.3 1001824 1608954 1439012 504998.4 2739664 1925171 708540 768830.2 614968.4 1603242 1522813 3426794 1354449 944250.1 2077975 1788953 1062442 2656047 2645018 1058354 1155954 1451224 877291.5 933379.4 510646.2 1536120 374434.7 1367634 794780.2 872282.2 884159.8 687982.3 1185376 670941.7 1049592 404255.4 623737.8 698868.9 499359.9 816653.2 1116612 984103.3 1257321 1052985 1556599 1604248 670872.8 2725624 398909.8 1239241 GDP 56558.89 56895.27 8942.08 31257.59 48744.32 48582.61 48327.48 22361.7 36283.61 41009.32 42668.94 8561.231 50931.36 64146.47 35309.25 21252.96 23062.38 37595.84 48510.57 87107 93373.46 32473.16 77713.06 92484.9 37312.06 53456.62 64995.05 26805.19 39770.51 48727.25 38869.92 12309.32 32696.57 38165.55 13024.78 29184.97 7424.337 5159.473 20390.03 7488.283 24829.59 8889.897 13280.36 13076.61 14171.92 11435.02 13058.5 11561.89 25068.37 34324.16 36774.44 22850.22 46394.41 23573.2 17494.19 35404.1 10115.94 24344.74 CDP 18198.87 35588.69 21971 12353.13 27696.34 23946.73 38391.52 19295.03 21266.6 26396.02 30331.23 7374.973 38606.97 40693.8 7063.629 7501.035 2656.323 43632.57 34921.35 57400.59 27745.79 9489.878 30733.11 46858.06 8991.038 20785.69 19547.03 4365.105 26689.78 22164.06 15208.68 2357.626 7226.816 27130.69 3293.662 14271.76 0 1244.925 4742.209 0 6191.59 2965.719 5924.041 9036.498 8938.419 0 23617.22 7271.031 4100.694 12557.75 28227.21 14197.78 22324.01 4399.638 6287.248 19303.64 14087.52 13193.76 CMP 94638.13 52073.58 25447.23 18304.29 49739.38 41981.3 65655.73 31683.75 70440.76 70415.38 29295.55 13345.78 53285.39 106370.8 69034.65 80957.73 77547.26 100325.9 174028 113817.8 80874.91 45936.44 58244.08 86552.71 137329.1 170170.6 47885.02 87295.98 214748.2 37208.45 76047.04 103937.5 142525.8 88782.45 39019.46 134305.2 93234.91 114239.7 146404.1 105685.9 133560.3 44425.16 78355.87 91951.94 105563.8 165835.2 94048.48 126452.7 160646.8 133603 132099.6 111212.1 121874.9 134683.8 92526.54 42995.93 106288.8 108406.4 dTMP 221044.2 311556.5 149876.2 117318 139935.6 166695.6 103147 98613.53 95794.1 154668.9 185067.9 76731.61 74844.09 94839.12 95826.85 65614.48 168012.1 42191.11 38056.26 90629.46 144289.9 78461.46 133658.1 86700.54 73061.84 56379.86 109597.5 83439.01 283792.3 162274.9 465003.8 295055 252052 50261.15 0 93020.37 88531.91 189593.5 231904 242697 116655.7 282896.6 284423.4 138198.2 51752.3 61250.53 573969.7 82716.84 84113.01 235182.6 77188 67083.55 108808.7 140428.5 30357.94 6159.17 25821.07 17459.53 Uracil 1786060 1602143 1353176 1372447 916885 1559953 1501858 2620836 2042608 1222312 2072890 780085.9 1199246 1716433 1046271 1168440 961366.3 2076502 1864908 1084963 721580.5 1200568 787405.2 1457504 1634492 1151735 779289.1 1708666 1936631 1769279 1660595 1732149 1105309 2047393 1015822 726845.2 1791013 1607354 1239104 2153848 1507900 901941.5 947785.4 534070.5 987755.5 1986822 1175687 1668499 1829654 1318039 1436814 609397.9 970348.4 1575112 735604 407591.9 433782.3 771048.9 IMP 3824810 4873748 5591046 3461487 8308960 15847860 12704320 9099393 9205109 6580506 13862100 8796881 14315640 7882016 9574356 9496075 10526480 14739020 11791880 14524810 9579235 15927760 8102038 3650063 12511440 8457723 5270772 12823940 9752378 8688535 8999005 15410140 4127490 6742126 3245732 8703041 10375340 11828510 7959680 10248020 13574460 6542468 8742141 5479459 6445472 15946940 6307260 14179710 12909180 15328670 8875729 9582421 7923250 6802848 5610930 2330216 4034005 3044045 (S)(+)-Allantoin 447489.5 642235.7 421683.5 315000.6 426103 426564.6 445809.1 450541.9 667090.5 228595.1 340928.9 282133.3 276874.7 310729 206147.2 209116 362429.9 409356.2 333632.3 340250.5 242668.8 310098.8 370372.6 430716.2 510617.5 329401.4 381811.5 395353.7 246491.1 171170.8 378607.6 425010.3 371823.4 417308.2 224466.3 232363.2 367291.2 382575.4 303219.2 533871.9 410544 321150.3 386007.4 185107.1 182765.2 264186.8 308089.3 211860.3 277134.8 365239.8 311932.9 163899.9 363730.8 507047.8 236540.3 176510.3 234055.4 176625.2 Urate 12938110 5648334 4116756 2614547 11957520 5269172 6510292 2292884 6792550 2914271 3620184 1067745 1533092 9053543 6769900 1805120 4186598 2192988 2913138 5482066 6985904 1066220 8443189 7314962 12955850 4410324 4902237 2821377 16806190 9371098 8091092 6807870 15795820 8896383 1890621 4177827 8690488 3054795 12157420 6288348 5876344 7599454 9148249 7410012 3393316 5017372 6315170 10806540 3252660 11086080 5912610 3373670 5602154 9417517 3102888 3141378 5443852 1312034 5-6-Dihydrothymine 1153023 1364518 1681026 887726.2 874513.8 1573780 1600858 1396950 1586551 1181329 1383770 1262121 1677922 1405123 773856.9 1147447 1143555 1315916 1719299 1677638 1136106 1763819 1068014 748718 1480098 1436147 798339.3 2356452 1406377 1190259 1406092 1770694 1364103 1767606 984947.1 1300615 1437012 1427447 1588595 1361453 1604708 969479.4 1507033 894173.2 1119329 1645559 1266330 1989032 1670824 1612578 1651296 1676405 1019952 999061 738563.5 834008.7 1014916 1034865 Pyridoxal 16782.77 32960 27330.32 23280.16 8774.036 33328.01 41554.91 29391.04 25785.98 14323.24 40719.73 11145.75 43317.4 21926.24 14148.61 9491.911 7502.425 44247.47 26987.82 44105.23 7667.83 32985.46 20938.76 4102.68 26226.5 20986.31 8095.841 8098.287 34845.2 30730.21 38986.46 55792.71 13166.98 16748.5 10059.59 5451.564 9826.504 33972.95 21514.34 34581.14 32051.45 19669.38 24491.02 4208.251 6998.465 41692.59 17232.69 24143.6 27218.81 23479.69 17529.43 7003.466 21122.89 7667.553 4358.511 5650.658 3006.907 6523.91 4-Pyridoxate 52545.19 78810.12 90435.1 86148.37 80624.25 72662.98 85238.4 89234.98 71624.62 63098.63 78094.22 48355.77 59326.14 43402.96 106417.2 36307.81 58249.62 63598.63 66859.3 61885.32 81437.18 74814.91 49341.28 86479.38 31081.12 53612.85 24811.02 43799.83 59071.59 50007.11 43704.81 60546.14 165127 34991.59 60718.36 69352.88 74162.56 47545.22 52393.88 51981.66 49715.38 52858.38 74369.27 112662.5 63328.5 73635.91 95319.35 57123.39 25347.04 44792.21 59099.78 62235.73 70903.84 41406.24 43601.02 43234.12 81594.95 13450.66 Adenylosuccinic acid 260005.6 82033.19 41497.47 22809.35 66036.57 51611.41 98327.71 17142.67 39572.3 167766.7 35081.24 15967.28 124850.9 185436 49664.48 118395.8 126492.5 99015.04 364461.8 199649 123821.9 73339.07 72547.07 40599.57 354260.2 478329.8 19486.83 160470.5 769887 171713.1 172692.2 276041 173454.2 207871.4 85435.4 291980.5 1059088 1001378 694498.1 423971.3 1033419 143391.4 537626.2 299285.9 620817.8 410751.8 268531.3 416819.4 877435.3 283966 505723.9 269813.2 116704.2 479377.8 241774.3 161389 204436.2 201307.4 UDP-glucose 165836.1 179498.8 158252.5 107293.1 134363.2 191011.2 221647.3 135173.9 166221.7 138996.8 195133.5 98009.06 145923.5 196856 173355.1 149935.7 199024.9 191295.9 195872.5 199699.7 246183.5 206623.3 188222.1 385485.9 398750.2 265457.8 242383.1 220709.8 172883.6 134966.5 154219.5 142520 196920.8 134040.4 78820.83 124444.9 125133.6 131969.3 179665.9 183846.9 172698.7 124409.4 155732.8 130864.9 71264.02 157477.3 156206.7 268285.5 169967.7 246327 192163.9 157962.7 240466.3 318096.7 121868.7 110451.5 152313.6 175972.8 NADPH 28715.2 28381.13 32923.67 4591.625 16874.12 27148.05 46293.31 20492.04 10779.02 20055.79 30550.85 10520.42 31203.17 32129.33 10393.32 7038.377 8208.395 25352.08 44575.05 46521.95 8517.427 14561.45 15825.5 5878.323 34734.88 11544.5 5345.519 23746.79 24669.55 17657.21 17211.29 30809.72 6679.608 26164.68 21834.49 31252.74 12255.75 8503.513 20986.07 15861.81 20091.99 5271.122 4789.803 3707.451 18587.42 21750.29 3768.383 11234.65 21276.57 19931.59 42269.13 16175.12 9905.316 23379.4 4746.084 12397.86 4050.326 3542.6 Phosphate 77507120 86500380 62477980 51226930 54629680 79978180 72018360 63445570 62361780 61444900 79480540 41849200 80021860 77860420 42954420 51020440 60154560 79253940 92249290 87816330 58773320 75071410 59700290 43555980 87504520 79809860 54072960 82731070 90844160 64054350 75499590 81479520 52421210 69994710 51584880 47955730 82363540 85326440 78993260 72758270 79802860 49856230 78971900 40767820 51334750 78841450 64529390 74413220 90846180 65760180 73113340 52660430 64351720 69890780 42770630 39196170 42532420 54251240 Diphosphate 13197080 11427720 9833625 7742386 8798951 10426280 8440125 7846538 7692210 8034722 9453161 6109490 9306636 10126320 6739628 6451114 8470156 9562995 10295590 12965710 8873391 8994921 8443383 5205941 10340940 8857523 6676986 10529940 11772550 10163800 10703010 12677260 7102138 9747496 8389779 8717501 10187120 9537193 10565600 10228420 11380290 6185414 10412920 6582770 8584599 8131104 11433770 9580801 10387300 10647660 13757140 7667558 9030583 11678970 5723168 6127540 6332280 7342002 D-Glucose 889054.3 892820.8 617511.4 795534 909962.2 1013350 774241.9 921017.6 907277.1 735835 1044040 946523.6 562145.4 926868.3 1413942 1009007 1164714 785128.2 621295.4 648977.5 886434.8 990833.5 2064831 2074968 1316001 1029778 2099006 808673.8 915752.2 739330.7 903340.5 1102839 1653639 685147.5 266896.6 450212.4 1433661 860151.1 1609644 1111371 749131.2 1350897 1636606 905932.8 359313.9 639251.6 954578.8 1087998 595082.1 1478050 579227.3 557733.7 1324711 1445420 585940 334177 1186487 333348.5 D-Glucose 6/1-phosphate 760639.4 1929839 1464265 2412987 1278783 2662453 2414666 3140603 2751041 837370.2 2213512 1971402 1606724 1108956 1753647 3716144 2701844 2535629 882402.2 1646246 2055632 3355549 2824456 1509389 3107756 5738940 2172882 3029466 679318.9 932384.7 1511859 2286575 1473922 841746.5 1772239 2229056 8710019 7043732 1025912 2327284 3653055 1711632 3540307 1762210 2786642 3086881 2394230 4043880 2594253 1961566 1559163 2434680 1657802 2222710 2687020 2211360 1725600 3041888 D-Fructose 1-6-bisphosphate 349854.3 905855.8 1338170 166569.2 448443 510179 592348 520397 478379.4 168270.5 843130.6 413133.8 750811.7 701456.4 216017.6 169132.2 152538.5 514973.3 134392.7 972262.5 699711.9 142300.9 822586.8 488543.9 197510.5 361744.8 250150.1 148148.2 204765.3 242734.5 148882.5 53698.76 239329 160141.5 42768.46 96852.25 176047.3 92967.21 109516.4 125922.1 99273.38 49350.33 87879.99 122843.3 112807.3 71983.54 152619 76244.39 99859.09 373771.8 471983.7 243349.7 338472.6 160706.9 95458.09 112559.8 53033.22 29626.16 2/3-Phospho-D-glycerate 1270127 1182324 1083528 877731.3 1140706 1202620 1301794 941635.3 1329281 677948.1 1305524 888569.6 1020897 1288340 689867.5 592864.6 623564.8 1304438 763745.2 895940.3 1203555 511159.4 1131580 1050271 1158195 919063.8 938376.4 819327.2 1191642 864628.1 659768.7 872323.2 817464.8 583856.6 247128 561329.8 288523.6 658533.8 758910.3 987550.4 409351.7 396045 813639.2 766231.7 731334.5 1154585 792995.6 1107875 662379.2 1285065 1365654 829807.3 898793 1201768 502350.9 434864.1 690127.3 405248.4 Phosphoenolpyruvate 50204.72 84972.59 61005.17 59295.12 66492.63 81467.06 86743.34 68576.38 100624.9 22621.14 92249.54 85768.77 64275.94 71880.47 53689.73 44287.24 43217.06 82784.48 8790.23 51327.36 86117.6 39539.3 65964.84 75486.29 76571.5 59837.39 59294.22 69428.74 45488.78 41582.22 45849.33 71994.54 59379.12 31835.94 21120.07 32107.9 40660.16 81337.59 45951.89 82238.49 9150.808 18953.96 60938.75 51589.48 52675.26 92831.31 74504.66 94783.48 40152.52 77354.14 47459.12 44067.06 29110.68 75885.62 27705.27 28611.12 46247.07 35811.72 Pyruvate 1463628 1937348 1773502 1365438 1240690 1870936 1794664 1709140 2117064 1004824 1894873 1277146 1915003 1806500 1286634 1434409 1902174 2210376 1123032 1606209 1531474 1870356 1942058 1349260 1747866 1886151 2028542 1935730 1308069 1296241 1577123 1902783 1374091 1357140 912590 1011052 2021017 1881692 1431136 1712080 1314967 1479748 2483862 798995.9 887119.1 1956955 1526189 1582876 1641628 2630194 1372208 1035395 1718150 1983717 866790.2 887147.3 999182.7 1318004 Lactate 156611600 266428900 238334400 200533100 165267000 315887500 277772300 272575000 264683800 127588900 285774100 195074700 232783300 219883000 185887500 199131600 261615100 306215800 138349300 250435100 200260100 342988100 249263200 158794700 304888400 293186800 266069600 339756700 140668500 179059400 248864500 306735400 208306600 165507400 149187500 148808100 325352600 261436600 196068800 265290100 207328000 208153200 288730500 110203900 141729900 301180900 229752500 268269800 237725500 257745300 214427500 155816200 213074000 237284600 145780600 138877700 146846000 166124900 Mannitol/Sorbitol 314128.7 507085.1 710780.4 485128.7 162237.9 460401.7 623877.6 778171.7 644455.6 162186.2 608459.1 317512.7 447850.3 293951.5 316059.8 234372 478108.5 235143.3 97705.88 431395.5 573547.8 771598.1 828170.2 182570.3 609602.1 618616.7 564385.6 417298 320907.9 312530.8 760172.8 1091498 461801.9 160984.3 143128.2 284979.4 577942.8 409147.7 281683.2 582313.1 367412.9 395421.9 1502614 116307.2 124381.7 286817.4 791344.3 360203.6 276169.5 554479.2 497857.2 377568.8 301171.6 267734.8 99520.04 111485.9 195444.3 59670.92 D-Ribose 305981.9 576388.8 319417.6 308452 234127.1 427493.6 391502.4 608849.7 356535.9 206299.1 499666 234801 257186.9 225283.2 144706.5 171190.6 248032.8 451858.1 272673 317910.1 115654.3 238875.7 149929.6 137190.9 266487.1 209397.9 168327 90137.05 400833 202106.2 311107 422832.8 203621.1 356023.2 196470.9 134678.2 370128.5 312727.9 351906.2 371913.3 232988.1 167266.1 297843.7 94321.56 153559 239808.3 156446.2 255146.1 353353.8 159396.6 193280.5 137240.6 142070.3 294328.6 124358 41288.18 77785.98 43869.09 D-Rhamnose 33393.63 97709.02 29901.89 44173.12 27185.36 108390.9 95289.23 87294.23 79769.95 38685.05 81458.55 30946.24 59621.39 68650.56 38529.34 56166.12 99955.85 90198.1 67557.13 41358.61 27607.65 63628.04 35463.38 70131.4 110205.3 120314.4 84727.38 48669.06 62562.89 34033.14 52108.23 67540.52 49645.24 54457.05 35719.6 27189.2 107342.1 72969.67 62018.31 75558.87 44850.19 42668.12 76061 26420.23 20296.43 70298.68 37744.75 57335.26 107068.4 73777.16 33396.1 40776.05 51876.83 127372.5 34641.05 27875.84 32995.87 33525.01 D-Arabitol 684174.2 1062824 637172.8 449600.4 321853.2 530850.2 573112.5 904661.5 619381.8 304170.1 588169.3 257920.8 337702.3 274190.8 230171.8 198588.1 213276.1 429287.2 337684.6 430703 166220.6 324463.4 227684.7 193059.8 351858.2 290933.2 161119.1 143967.2 790725.2 556523.4 558153.5 731076.5 400481.4 548451.7 355164.7 302704.5 622746.1 644049 569799.1 563623.4 449221.5 291750.7 601219.6 157303.4 262488.8 345071.4 178119 345365.7 364681.1 262734.3 420189.3 197997 169290.2 375590 145001.8 63979.85 115230.3 90614.16 Citrate 13389640 5370576 4979892 3208120 5475342 4750180 3711741 2113914 3303926 4555492 4480598 1268248 2306423 6550254 2651172 1024760 3204803 3701703 3393409 4467590 6606636 1538486 4756431 5649944 4134433 2138592 5202086 2536034 9360847 8175440 5506864 3176426 3812509 3301016 845458.3 1275432 2429787 921425 5302716 2341786 1178099 3950482 4469800 2364346 2564598 1464292 2807009 3418413 2717513 6534666 7436486 1203743 5687598 6655826 543230.2 456900.3 1890006 276633.8 2-Oxoglutarate 377936.2 352478.8 353962.4 71001.65 231677.8 272360.3 207629.3 266018.3 260740.5 268583.2 221534.8 160684.5 165641.1 233075 93781.41 184961.9 224619.7 172155.2 336898.6 217000 150140.1 151412.1 244320.8 208846.8 259464.5 288030.2 273928.3 149748.4 389069.2 271290 265391.9 207211.5 159596.7 307315.6 48727.32 225735.9 338171.2 244026.1 209831.8 197391.7 221739.2 168868.2 154568.6 80508.59 266325.5 467061.6 200653.2 245874.5 513139.6 259498.5 266907.6 138661.9 238718.1 244236.3 160252 58621.56 106292 218842.2 2-Oxoglutaramate 89613.21 81824.41 81416.73 73272.01 65113.13 90845.46 90587.31 58742.51 80258.94 32906.96 115567.3 77358.19 66389.12 76233.62 45871.39 43312.88 68732.12 71151.89 34217.18 57414.77 97670.46 72070.3 74502.6 69387.98 72519.95 93398.62 62223.91 72670.71 80680.76 73870.88 80895.41 75835.74 70642.51 48606.69 31290.62 39845.49 114565.6 77210.88 76563.38 78200.12 62369.34 81008.57 97070.44 41624.34 39654.82 70825.07 96590.01 69701.52 61654.79 80973.05 74103.68 31354.89 74254.38 66612.45 36903.05 28683.03 54702.05 32099.81 Succinate 12539270 26069170 15028540 20359120 13913880 20449210 17609240 26175090 17782500 15490700 23560540 17176170 17891950 14379940 14791810 8760005 12658270 17649590 8804457 14744220 9598051 26328920 10677320 10308160 7588768 5853948 12867460 18305580 8063262 12235950 19397550 15008890 10472420 7297522 18979460 2819275 1801182 4602784 3092804 7182826 4200138 6174850 3722070 3635802 3797231 8024230 5055932 5622464 4533650 14800200 4893656 9506537 11138300 4556664 6562938 4916826 6596310 5748686 Fumarate 4071267 3171376 2851807 1806622 2208680 3446777 2988134 2814887 3315672 2777088 2737395 2353796 3507590 2742880 1716884 3119212 2770112 4057921 5023093 3879281 2408032 2844374 1703698 1337686 4167895 4601818 1686413 2126523 5439770 2752853 3174186 3195695 1678019 5045113 2171685 3034917 6055938 5026186 5153780 3918970 4615614 3299067 5072772 2470038 3469992 5336720 2149752 3718430 5400784 3242258 3765384 3258550 3237413 6328792 3166216 2734622 2746891 6016676 Malate 28851500 29821280 16201420 14013660 17603050 23291500 23406700 14638480 21815520 22082800 18560940 13663500 18861150 19320300 12887070 21328900 22993890 19177440 27329450 26147130 22757370 14550340 15724630 13481260 27514750 34880150 12553710 13411530 38622270 20293220 24207210 21586450 16827160 29830920 13764910 15715140 46310320 35586000 38146260 29894410 33893030 22975620 32762340 19859580 24436000 30589500 22979260 27541940 33607350 28824800 22593730 17503250 22101110 36135680 18761710 16972690 16800210 33056810 Oxaloacetate 32146.55 34689.75 24567.25 31117.48 15615.27 21465.42 15218.32 15781.33 14046.79 20880.66 28969.64 23176.79 19507.91 31337.45 25103.48 19156.36 32959.56 16344.96 38041.72 37651.24 21862.77 12925.22 17435.24 31379.48 30007.12 11940.14 35326.3 27144.35 33064.4 22933.3 31650.12 11235.9 23257.2 30564.85 15931.54 13350.41 36760.43 22449 44372.49 31689.68 12830.92 29964.24 38592.12 21693.55 25350.03 24723.78 32249.8 18621.55 27237.29 25137.9 32512.18 24755.13 39448.16 39767.14 15624.45 21353.76 16922.13 0 2-Hydroxyglutarate/Citramalate 752296.7 916872.1 895901.2 562897.1 508416.8 732908.4 794424.1 697169.8 750950.5 580184.2 1146332 548057.7 772752.1 598765.6 505187.4 610110.8 351626.3 704112.1 935304.8 631248.2 465444.9 559650.4 482683.9 423890.5 535671.4 555727.3 328271 684216 959391.8 707026.7 830922.8 749016.7 600444.1 593236.8 482297.7 535375.2 521238.3 534705.6 669875.7 830901.4 674515.7 609705.2 532388.7 360545 612093.2 846118.1 411159.4 648722.3 1195534 633933.8 802144 739602.8 537941.7 452953 433423.2 342917.8 366606 533892.2 D-Glucono-1-5-lactone 6-phosphate 18843.31 15990.75 11066.31 17912.94 7802.345 16410.71 9114.36 32660.95 24634.99 3000.987 18947.34 16750.09 7310.035 8946.978 13684.28 40936.07 8693.283 9618.293 7425.211 6412.385 17700.03 34717.38 17296.09 15756.17 30060.44 47928.55 20049.86 33260.1 12894.47 6339 10423.62 20011.11 9845.491 2473.311 18389.51 18214.73 81287.52 82643.35 4521.272 16111.31 33263.29 15146.59 33160.09 18407.53 29937.59 25992.27 26091.27 37092.18 35439.48 6516.648 16502.58 20625.7 6588.184 17374.48 22937.87 23323.41 15622.85 28335.32 D-Erythrose 4-phosphate 37730.92 54277.61 29088.08 45995 33634.79 75950.34 60991.46 25832.42 47306.44 11015.6 66286.32 10238.84 38284.24 44729.77 54817.71 39921.7 26814.59 53661.06 47893.83 51705.29 62395.34 21023.68 70896.02 60519.79 63421.11 80547.84 20995.52 10611.41 31947.78 33194.89 49229.02 24637.64 46703.49 7896.081 17911.9 30353.19 158215.5 58483.36 59643.08 71221.72 31274.72 9788.493 53756.17 43068.91 33812.27 14789.95 59016.36 51374.5 45015.15 28571.62 61593.41 7974.24 33642.16 115046.9 28554.18 12218.4 57035.21 34079.5 Sedoheptulose 1/7-phosphate 133605.5 328994.6 207969.2 454183.2 193546.6 386785.5 294282.5 620484.7 419701.7 137493.6 341517.3 236964.8 206069.5 174520.3 252660.3 333422.6 318391.2 331556.8 117982.5 247770.5 223819.8 289717.5 250957.7 252431.3 263145.7 235760.2 196335.1 225166.5 149798.3 153283.6 249250.4 334663.2 322860.2 162155.5 318237.9 241471.4 713749.8 463133.8 210383.1 322129.8 233781.7 262776.5 427921.8 155305.8 280177 272771.2 356134.4 282230.1 165571.6 187088.1 147982.6 194522.3 189453.6 232416.5 226800.1 113304.8 221399.2 195121.5 alpha-D-Ribose 1-phosphate 3674265 4365186 4212880 3269577 3309973 4098383 3623493 4897748 2943986 3072628 4787882 3987955 4228036 4105261 2562700 3384159 2980284 6506090 6683382 4420228 2693443 3461490 2406652 1736314 5035314 4331030 2037188 4765980 4785172 3643707 3869184 4791500 2170342 4466238 4906048 4168457 9175319 7724606 4863850 5460748 5553456 2738134 5358980 2663258 5651186 5526924 4452598 4832540 7421404 3560342 4923586 4209096 2849499 4700520 3735353 2529862 3437581 4812714 5-Phospho-alpha-D-ribose 1-diphosphate 25323.52 27788.81 26756.98 28285.89 32831.57 21592.28 16431.41 42955.75 25501.52 43665.03 32393.04 40374.51 38036.11 27535.33 40756 36241.56 25547.93 44512.31 44533.89 36978.66 17322.74 45662.41 21832.12 25292.21 22145.55 21408.26 26602.83 46281.68 24514.22 23550.88 12358.24 21537.87 27427.84 30364.96 34331.95 41534.11 3524.337 24735.31 14734.84 37782.4 26339.95 20085.69 10780.57 21971.6 31479.33 15478.05 14338.58 17169.35 22546.4 18737.12 35628.18 57787.98 29111.44 17738.22 39658.84 42089.5 35001.61 37872.66 Glutathione disulfide 835925 744167 497584.5 524805.4 663079.6 616576.2 586045.2 664424.6 850161.2 594263.8 555794.2 430939.5 504458.6 846959.8 499749.9 539172.2 707257.8 754820.8 665618.1 502713.3 530441.7 658650.6 559451.3 869446.8 564123.2 616377.8 523601.4 919268 1049804 541833.2 767911 592977.7 562998.2 710909.5 730105 330813.9 882225.7 728419.6 617916.8 660412.7 508559.9 407325.9 445094.7 421312.6 517069 712934.2 526278.8 452534.7 798131.6 888374 683096 559523.3 641575.2 678775 813566.6 336078.1 477097.6 536235.4 S-Glutathionyl-L-cysteine 139416.4 236818 80330.03 202508.5 239203.9 327827.1 188836.3 211942.3 307430 143691 271741.2 188604 110749.1 309576.5 230826.3 154209 284448.5 223622.1 151382.7 222731.8 147726.7 116995.5 181586 409803.3 258905.3 193186.9 327831.2 318642.4 292083.9 176811 230274.2 214937.1 312557.3 199688.5 142956.8 140431.9 295975.2 251629.6 195699.2 199963.9 121536.6 190366.3 246050.1 178600 98366.84 156152.4 155504.7 265872.8 118552.5 547753.4 97061.53 115942.5 205695.7 446271.6 106200.6 76892.72 262879.8 85892.94 Dehydroascorbate 837031.1 750619.9 844892.2 248070.9 241669.6 979856.8 937111.2 1144830 991711.2 283008.7 651448.4 164652.4 647505.6 938739.4 245462.2 330299.5 635507.2 858692.7 826260.8 659506.1 509689.1 733346.5 929541.8 315299.6 971656.5 858386.2 981930.8 514739.7 849130.6 740911.5 877212.1 765262.2 639560.9 979407.3 147349.3 108643 573323.1 531447.1 671430.1 797262.6 953338 591165.1 643808.3 159975 243238.8 1186410 746702.4 1073425 959928.9 686784.8 839437.8 213356.4 676911.4 887305.2 148827.5 202866.4 172088.8 201015.4 gamma-L-Glutamyl-D-alanine 225304.7 392449.3 435259 130749.9 187645.5 602324.2 506144.5 630429.3 555486.2 137003.6 371010 144021.4 326268.5 378695.5 147201.9 227587.2 232222.2 556326.2 231861.2 244194.1 123858.8 221011.2 129477.3 90498.79 306576.8 216647.2 129825.4 313937.9 226790.9 296256.6 391271.3 444043.1 290377.8 479712.2 323902.5 312329.1 440529.4 452166 312453.8 315833.2 336509.3 249449.5 401413 155304.8 228968.7 590871.4 319110.3 594812.8 408363.2 305812.3 242046.3 203826.4 211100.2 259269.9 118451 166811.7 110944.4 156502.6 5-L-Glutamyl-taurine 74681.34 81666.06 75858.84 41977.3 91185.43 117195.7 85747.29 106449.5 76407.45 63725.36 77817.12 50726.42 42876.07 80293.29 41186.03 45526.33 41464.91 79999.56 76371.54 92478.6 51842.82 61380.21 33490.37 50623.81 81643.14 46279.92 44827.83 56243.44 108718.2 64011.13 81400.2 46912.81 43969.16 83740.62 72002.38 57710.8 99463.49 94082.13 51020.7 61614.95 50621.37 16998.18 35664.86 53039.23 70970.4 83738.37 134207.5 38652.59 82765.66 49814.18 48457.5 46563.04 39741.8 89888.59 69515.49 39782.08 54535.38 58281.02 N-Acetylneuraminate 106001 198708.8 84658.29 250337.2 152789.8 232196.8 104643.1 202857.9 125370.4 98465.66 164925.5 130782.1 60711.93 156091 142732.7 78258.91 100956.1 178330.7 77870.57 123465.9 169648.1 92149.02 91707.63 172990 166765.5 78403.23 155552.8 82014.81 149677.4 181248.7 171266.2 121583.8 278500 138802.7 71099.45 79937.98 154022 112907.2 108376.6 148228.2 88493.53 136153.9 175120.2 109237.2 72415.37 94622.66 288294 133606.3 101900.9 164620.9 96359.79 96957.06 128041.8 178927.1 121880.2 41928.01 107261.2 59519.61 N-Glycoloyl-neuraminate 200758.1 315375.2 191896.8 210044.1 196815.6 305908.3 197340.4 185366.1 183867.4 178364.9 242849.1 215309.6 255610.6 431834.4 238806 126291 249809 249414 351789.4 356639 306373.5 264191.3 304679.7 345378.3 401679.8 205678.4 353066.4 172814.1 364265.8 289863.5 375282.4 311915.5 406528.4 280026.9 227400.4 117894.4 302457.9 340429.7 422085.9 299355.9 292996.7 358178.4 326245.9 155812 151411.5 266737.5 479516.9 254432.8 406460.8 610156.2 439837.3 316292.5 349298.1 490864.1 196521.9 224422 371225.1 209283.2 alpha-D-Glucosamine 1-phosphate 31005.52 43320.73 45838.38 44680.2 47409.28 59113.05 39072.26 54426.36 43290.42 28291.62 39456.17 30240.46 35251.62 42596.23 24237.1 24180.88 38327.08 34834.82 13727.31 46178.23 38119.38 57908.24 50703.5 47824.98 34874.89 33960.16 43472.39 23465.57 36012.41 34348.6 51554.64 49033.52 51895.21 30328.4 36283.4 35134.73 49809.84 19285.53 18393.84 36944.72 35666.77 43616.68 61350.17 28322.35 18508.18 43976.22 45363.17 37221.64 36558.27 40005.47 27027.51 25831.47 34816.14 29273.85 24958.93 26510.3 30967.87 14456.58 1-4-beta-D-Xylan 161658.2 239111 191713.5 145037.2 111793.7 179202 202263.8 300630.7 180936.1 97544.52 246341.2 119029.1 188411.1 143519.4 17471.58 145676.9 173289.5 286089 254263.1 249391.7 90076.63 135416.5 168270.6 73865.77 274621.9 278874 109793.9 155825 209580.1 146847.9 186122.9 210463.3 104046.1 227323.5 80728.72 96418.79 375728.2 363675.8 463690 355732.2 243936.6 135120.8 297866.2 78254.24 107248.8 231061.7 113465.6 253835.7 390132.4 143853.2 161140.9 5854.689 124728.7 268754.8 81724.38 54981.06 62619.22 94133.1 UDP-N-acetyl-D-glucosamine 372276.4 304979 212689.7 172649.3 300387.1 437906 361192.1 257061.1 371915.8 273935.6 342637.7 176598.7 241408.6 399119.7 421331.5 357000.1 554286.2 296329.1 282013.7 336672.6 545799.7 423182.5 592958.5 775352.8 919032.6 661346.2 682370.6 646957.5 344673.7 280254.6 345151.4 323950.5 590011.1 272263 246791.6 252915.5 459219.5 415132.6 363468.8 406450.4 374668.1 396259.7 396676 350166.7 155217.6 375850.9 414563.7 711344.3 274963.9 502436.6 306900.3 287996.8 531914.6 640401.1 247772.8 321513.5 448893 393304.2 CMP-N-acetylneuraminate 148135.4 141702 103224.8 93228.32 102999.9 141712.7 121831.1 106098 131076.9 100725.4 119305.2 83896.6 103045.2 143374.6 83386.8 99860.57 125286.9 148735.2 141340.9 113003.5 105863.7 138288.3 97939.5 128019.4 133802.2 124688.1 108278.7 151731.6 171147.7 97905.3 136681.9 127483.4 126152.3 139389.6 103650.4 61953.01 133685.8 139735.6 130247.9 117300.7 120411.6 86105.96 97744.79 64006.12 85358.99 134969.3 92225.66 107954.6 151777.8 151887.3 124692.3 102489.2 125299.4 121986.5 106131.9 67562.82 87502.9 164640.2 Creatine 10636020 14665490 13437270 9411546 6673802 14447580 12557020 14488540 15502930 11016280 10281820 10584110 16118900 9298939 7057416 12376120 10720170 18844610 17360060 16189320 7654388 16036480 8293604 3176436 12772230 13590720 6023420 12298790 11801220 9088936 12998760 14144890 5951302 12699220 11113000 8392795 11408160 16713120 11493750 12299620 11547850 7054606 11273830 4824672 7530428 15295080 7917812 12355510 16468850 10290060 12319160 11363720 9885540 10659070 9197769 9048903 7665498 14281080 trans-4-Hydroxy-L-proline 214503.2 365097.2 227820.1 219651.5 133797.5 239218.6 224006.7 253640.3 251610.9 212431.1 294509.2 170840.7 276692.4 195945.5 166476.2 153568.5 231687.6 211608.5 193369.1 213094.4 223307.1 209049.3 285299.8 219467.9 233051.5 206946.2 131647 143479.6 372133 277948.5 305418.2 342622.8 348231.6 164576.2 57689.58 138751.3 248187.2 271134 279433.1 299872.5 232097.9 248946.9 440681.2 142951.9 122178.4 187681.9 219304.2 225295.2 259408.7 330320.7 188126.1 180549.7 324474.2 129899.1 101723.5 66527.95 141009.2 46076.59 Pantothenol 3804786 3996607 5591514 2400335 1983541 6113034 7839968 5745676 7235306 2187556 4436838 2530537 3713921 3533515 2100056 1982510 2438704 5173511 4227802 4278635 2512004 4303474 2934184 1345624 4614486 3856598 1667764 6144590 3326462 2868433 4061129 4102330 1599555 3746734 3917683 2194836 3405917 4771256 2700603 4199760 3391094 1369862 2920627 1022469 2195798 4699422 2682061 2946387 6060126 2029231 4246416 1963691 1603254 2524052 1788940 1939471 1433394 3586214 Pantetheine 27495.46 35833.57 24240.12 16766.47 18137.11 37993.55 25736.58 27742.95 25658.13 11929.25 38180.23 11699 24237.31 39696.43 18873.2 10749.35 10952.47 36572.44 43095.91 24829.74 11114.59 15555.17 14347.89 8647.563 28256.7 18725.64 10595.78 21592.1 26183.62 33713.83 22853.61 31995.2 9484.304 46066.81 17787.82 21546.14 62061.83 44862.05 31424.39 31158.09 22376.11 6699.334 33932.46 13170.99 41961.8 37609.33 17305.82 46379.54 33321.62 20497.82 41599.02 8664.165 6791.322 30385.92 19223.28 5821.244 9841.671 10262.62 D-4--Phosphopantothenate 84215.73 195754.4 112784.1 119027.9 82064.48 135998.2 129006 135259.7 148111.7 87423.25 171989.8 109735.6 86569.34 114529.6 109452.6 73082.81 64164.93 153162.2 174174.5 115015.2 49690.07 64723.98 45948.36 21054.35 88279.97 52990.04 15510.91 52275.87 173686.7 139413.9 133419.9 131921.6 65472.49 212463.4 144937.4 107620.1 209589.9 208932.6 133811.2 131752 138792 58137.11 106527.4 60708.64 243024.5 169950.9 117797.5 129543.2 171623.6 81752.41 181208.3 110951.9 40683.95 73065.12 119240.2 28924.87 74175.19 123176.3 Taurine 259960100 416677900 361522300 244837300 230916800 388748700 348889000 353694000 365261400 259855300 348362300 249705200 368729300 306497600 203400800 250079600 297660900 374604000 350537700 361405800 261761300 348406200 226196900 200500400 342887900 365535800 248969300 344245900 335966200 265828000 303585700 341378000 182269300 315074500 233822600 216020300 346484600 348830800 299645700 323944900 320745300 200453800 279221800 180472700 223759500 337678400 250850000 327965600 384198800 320251900 287274300 233180700 256439700 298576800 187417900 166281900 189930200 234051700 3-Sulfocatechol 161179.1 228787.4 141005.8 67116.09 38146.84 141519.5 66667.84 99414.94 108599.7 45051.3 240641.2 22376.37 58820.77 8850.071 28523.67 35016.36 135898.2 50607.25 28533.48 61554.81 73386.34 59847.45 77745.36 15799.17 33646.65 38947.45 117982.6 18246.03 168846.4 140324.6 310589.6 263014.9 188846.2 29575.55 0 10767.57 31335.15 95615.7 211694.1 226210.9 166733.2 203564.6 352514 11494.31 17854.19 46252.83 92109.41 67397.8 83292.41 77459.48 73008.04 17490.85 88075.79 75701.24 7681.929 879.5496 2072.093 0 Indolepyruvate 14587.56 11031.79 11428 12549 11518.28 11971.03 8659.415 9324.717 13113.58 11830 13478.9 10340.28 11515.76 9703.575 11843.3 10454.3 13348.21 7580.779 10395.56 14059.93 5198.627 7908.072 16883.89 19249.22 20204.98 12140.07 15516.82 20067.32 9418.672 12023.43 14578.55 8486.249 20274.08 10309.61 8028.821 11171.34 19977.19 13880.33 11808.47 12516.11 11839.32 19101.59 21355.97 17435.09 9502.594 11531.63 17443.35 23009.94 9986.942 17231.6 8586.281 10491.33 13815.78 20260.01 11097.79 3913.494 8687.06 5930.059 quinolinic acid 255077.3 403967.9 267432.4 222845.2 205434 339427.3 289113.9 243201.8 396297 191263.3 310433.8 109976.7 190866.3 277434.1 199475.9 146661.9 274288 223593.7 221263.7 277690.6 177848 226243.8 171024.8 223779.3 235610.6 309897.2 214167.1 262979.2 316718.9 208962.5 205566.2 324742.4 340900 193246.1 157344.5 171544.9 280546 310331.3 265588.1 262337.9 178344.2 191100.1 235127.7 146081.9 133141.8 211245.6 216110.1 283815 218143.9 237206.4 204401.9 160100.6 189810.6 261957.8 111621.7 57953.16 155035.9 93332.16 Glycerol 3-phosphate 8189668 8815071 8579328 7219098 7232254 9649903 9276012 12763210 8389405 7944834 11338710 10473140 8612035 9004500 6988526 7139894 5291497 13488540 12893220 13468230 6699558 11922660 6065124 5359558 9533959 8609192 6192890 15353770 8256612 8075654 6730886 7281040 6085642 9087261 7488272 7793486 2601063 8513031 6290342 8093246 7925814 3651966 4646978 4296430 7881146 10469470 7062056 8404563 15423050 8586985 11008860 12313350 6910328 6242694 9629480 9180225 6542360 9024720 Ethanolamine phosphate 1241361 1026286 435998.5 1191468 1051692 1329327 897434.2 1051534 1610598 1016187 1219877 844912.5 839192.4 1459377 1522757 853549.2 1317042 1067377 1231737 905252.8 1174575 1076216 1719798 2948761 2017353 1898514 1927155 1123688 1325359 1009981 958714.6 828526.2 3630968 1043754 574685.7 705444.1 1812379 1062417 1808443 1209113 1049054 1183547 1262024 1344107 510929.8 661717 1044445 1707109 1153894 1766656 856991.3 670334.6 1481978 1680202 780078 661893.3 1405012 985058.7 Sphingosine 1-phosphate 28472.44 17735.87 13619.31 30641.19 17890.02 21447.8 16662.5 22614.53 54715.66 13283.25 15952.81 14382.81 9378.113 39139.93 46066.3 16265.71 19091.16 19039.91 17765.76 20712.95 46701.43 13281.46 22668.55 17761.38 21121.23 20028.05 15928.08 17357.77 24716.67 19093.71 18198.59 27553.85 19167.84 23279.32 18264.9 18719.66 37838.95 33061.62 28643.72 32934.38 32967.68 25482.34 36470.5 14983.88 32681.71 25057.14 27681.22 30442.89 27213.88 15478.21 18355.91 10283.82 11296.95 27807.43 20742.06 9758.109 14265.03 17653.75 Sphinganine 1-phosphate 114749.2 96930.22 87201.03 28484.17 68676.85 19865.28 24315.68 103130.3 175994.6 54088.46 129399.6 60249.03 16888.83 97251.46 129075.4 57323.3 68673.24 121285.4 80032.8 109740 87984.51 68002.15 117078.3 94787.43 107076.9 15156.47 78856.48 60206.03 112812.8 17834.65 75852.79 129918.5 111065.9 96168.1 15042.25 56070.93 160902.2 123709.9 121660 26933.84 113755.1 82467.6 25740.48 11776.04 66800.05 89990.35 89030.04 119918 103017.6 98651.79 14315.98 51023.48 16455.22 90103.41 13036.69 57332.27 10403.99 55180.91 Nonanoic acid (pelargonate) 174758.7 365254.2 216394 270138.2 289375.1 369869.7 385146 278821.6 354948 273686.2 381002.9 285006.1 365231.5 356856.1 291897.8 359820.8 366640.1 357439.6 354790.4 373358 208008.3 281433.7 251793.3 359296.4 368664.4 355855.7 370482.9 273919.2 307999.8 216869 390454 384223.2 285264.5 365224.8 364728.8 272944.1 365209 370721.9 273258.7 360326.7 328528 260315.2 364617.2 231211.5 146603.1 347869 132849.4 359846.9 287132.2 440244.2 1771478 249632.1 371623.2 355075.2 264974.7 252408.4 263388.4 277080.5 Dodecanoic acid (lauric acid) 224030.9 593216.4 323458.4 422929.1 308468.1 481181.7 252610.5 356192.4 432370.1 301386.2 448849.7 249450.2 300340.2 379313.3 315737.5 303039.5 485648.5 457027.6 457213.7 363164.7 284405.5 396286.7 371248.3 328282.1 455170.5 489779.5 412828.7 416502 430295.8 222886.6 391637 476695.5 387679.4 428128.2 376713.1 256354.7 621660.6 336379 330721 428232.1 399778.3 321389 512384.2 200576.6 164970 356642.9 203764.6 352269.8 347559.7 379082.9 313077.3 256669.6 249878.8 383908.5 169477.6 285247.9 211886.8 341318.3 Tetradecanoic acid (myristic acid) 1021268 1007384 659963.7 1275389 696245.2 795254.8 790187.8 746101.9 2840870 598279.4 862601.5 445917.8 567574.1 1491800 2071698 598497.8 951743.7 958270.9 799066.5 585147.3 1081339 684219.8 1012368 929978.2 1025527 947155.7 805638.3 619865.7 1049665 601371.9 771518.7 1132276 1157117 780210.2 554450.6 783839.5 1422208 882164.8 1139204 1198674 916532.8 853854.5 1066597 563721 372335.3 538683.6 1015840 957363.8 797057.5 686112.1 637625.3 423619.5 621093.2 827924.8 407080.8 429182.8 508088.9 537109.6 Hexadecanoic acid (palmitic acid) 11206280 13520700 8990767 18027990 8866576 13305040 11689440 12294200 34784360 7483220 12141240 7199066 8592443 20512470 22213050 8984089 9913128 14431320 9877841 9452669 15239920 8418067 11435600 12864620 12246200 13501000 9362220 8338056 16641960 9723568 14324420 15016440 12482050 13919540 7998218 10173330 21094700 19719240 16894310 19636610 15566580 9773360 17398940 7215226 6541190 10535180 12003430 15983530 13683930 9672071 6917546 7599038 7640690 13607580 8022020 6517090 6080806 7049024 Octadecanoic acid (stearic acid) 27378530 31655930 21681180 7698762 18527710 6598982 7417756 32964550 52024930 15245860 35177200 15928540 4791198 32523560 33926320 16033190 18900660 32758660 22847780 26865590 22181800 17624590 29242270 21421010 28588900 4902916 18747950 16068480 32975460 6218160 24854740 36617480 28599020 34332770 4122500 15763240 46299160 33125580 33963590 8901770 31111140 20503250 8127962 3589063 14394230 24366660 22564390 36490200 28853170 25098540 3862168 14466880 4714226 26235440 3714533 15144740 3433959 13215790 Tetradecenoic acid (myristoleic acid) 130698 126904.8 128850 141883.7 65742.06 53422.18 58152.19 106879 238195.7 62147.75 59869.97 57876.16 82076.3 127864.2 211672.6 41797.47 117746.3 193664.6 168134.1 39349.2 88808.57 105488.4 72545.79 84754.75 51471.76 81970 43000.48 57773.21 194475 95458.46 91239.66 125241.9 92948.96 215391.6 165358.9 76887.27 172802.6 124794.5 151021 86334.37 101287.6 60396.99 137956.7 31342.39 114775.6 79926.66 63933.82 76360.02 136327 51456.28 139237 54789.33 69843.02 169049.4 65355.23 19825.34 32591.86 111340.5 Hexadecenoic acid (Palmitoleic acid) 2977741 894421.2 627981.8 3338848 963959.2 1103554 715299.2 1178215 13722300 651294.8 903545 667883.3 575450.9 3290933 8977418 886620.8 1125098 1246412 682346.3 557070.8 5091024 797705.7 1552696 3172305 1509799 3191512 931378 518602.3 1058450 777005.4 1136484 1319996 2025670 763909.2 775190.3 984122.3 3470564 1844249 2291268 2755227 1098473 1179564 1769478 670332.8 618892.5 1135761 2127361 1329131 1328423 573562.8 704873.5 359231 614712.8 1127282 515620.3 308036.5 685335.6 611812.1 Octadecenoic acid (Oleic acid) 12501250 9288171 6440176 16368840 7207566 8599419 7986756 11753680 41278880 5911512 9438713 5658138 5576596 18631530 28166870 7187058 7507750 10989790 8042950 7059184 21685760 5853834 10898510 10477350 12003150 12309770 6004152 7821024 11426090 8745309 9997245 13416000 10796730 12698170 8898872 8539268 29815660 21079700 18421350 18909370 17090720 10631460 17128180 5175108 9224931 11161300 16802290 16343710 13433680 8152464 7368586 5265168 5260412 15332690 8785401 4040139 5159792 7342168 Linoleic acid ((9Z,12Z)-Octadecadienoic acid) 18174240 17683160 13836250 23527550 9694402 13552920 14342890 17025460 44032200 8364608 17976850 8485810 9166965 19032510 25474620 9531049 9666852 17527240 15230740 9289773 19077600 9896915 11708580 9263097 14981390 13235900 5819110 13155310 23326140 14191080 17968170 25696610 12445800 20038420 9893739 12640680 54600900 36744100 28458540 27358010 28166280 17660850 29114650 5926806 17716240 14748180 24044460 18966400 25243180 13349770 12714410 9644777 7877572 18287730 13913440 4616673 4966486 6566150 a-Linolenic acid (Octadecatrienoic acid) 1304900 1060088 1250072 1837988 678561.8 975169.4 973311.8 1192853 3573507 720910 1636150 458261.8 687199.9 1266230 2130630 825039.8 683185.3 1430146 686488.8 553536.3 1701746 684329.2 738835.1 836840.2 728097.2 978296.7 366838.8 474388.6 1884808 943333 1068281 1790107 1019774 948786.8 330514.3 974901.3 2869513 2936321 2006446 1796025 1538481 1631746 2879577 445744.4 664681.7 704495.5 2123982 1062569 1716476 552871.6 629656.1 527283.9 848081.5 1000931 404365.1 182620.3 302670.1 210606.7 Arachidonic acid (Eicosatetraenoic acid) 7023334 6710712 4946046 5760798 3564693 5872880 4743034 7851738 6355180 3385910 7037446 3409564 3752622 5713368 4609696 3127648 3600348 7909860 4755596 5149594 3734465 3441342 2862291 3536771 7802034 3361040 2407583 3169958 7804918 5303300 6425454 7815202 6221506 6333542 3590516 4572022 11504150 8842544 7955710 8093162 7919806 3160122 6634390 3427079 4989366 6714418 9868905 5682778 6752390 4318431 5898950 2378527 2878188 4423186 3552776 1751899 2645575 2452882 Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraenoic acid) 62542.57 85998.63 70654.87 103167.1 49393.51 55178.2 42624.73 59261.21 116281.9 47007.59 82535.82 25375.39 42106.79 63004.79 81910.2 40906.64 41935.82 71615.31 45521.91 27818.24 70683.62 32767.74 33903.41 37232.56 29020.91 51056.21 15253.62 9875.502 85355.65 40711.02 47176.71 81797.55 55489.58 41434.17 32596.05 32965.97 108008.9 96701.54 81974.9 94942.38 49272.58 65209.39 104579.6 17797.41 29738.72 29976.04 87287.81 32500.77 67209.01 23090.8 36232.82 20493.31 28549.21 33931.61 13945.8 5994.732 10510.91 8623.185 Docosahexaenoic acid 5596560 4929154 3968754 3894646 3084882 4330246 3868778 6639372 4223134 2706753 5990426 2712807 3204661 5156504 3209849 2355477 2521272 5157284 5831436 4909332 2579752 3029114 2116132 2352002 5239978 2762981 1446384 2365588 5095025 5842562 5157462 5368644 3058628 5885424 3080008 2728662 9584749 6868358 6822962 5303524 6536126 2209687 5585726 2655187 4787312 4093299 7661768 5224698 6903090 3482286 4692998 2737787 1858722 3659867 2369896 1025844 1488801 1069811 Adrenic acid (7,10,13,16-Docosatetraenoic acid) 375928.1 379967.8 326836.3 292926.3 218970 372661 367747.1 409090.1 436731.8 166426.4 359097.5 176683.4 306085.3 478887 266238 151462.3 239749.5 486961.5 443468 430525.5 217149.2 168721.1 176754.2 234205.6 731752.3 287468 173521.9 238388.2 504213.8 327679.6 380511.8 472991.9 344862.8 429202.5 195854.7 285958.3 1025036 868711.7 649854.8 770817.9 755934.2 266696.9 724595.9 239717.7 293005.4 649758.6 495531.9 516489.2 653743.7 339255.7 449607.5 213941.3 196336.8 389139.5 198163.2 196882.4 207957.1 152542.9 Eicosapentaenoic acid 1163746 1289364 1460829 1081457 678768.9 1112801 1208423 1177334 1247064 850599 1341985 517857.3 909222 831706.4 841945.7 734798.8 595985.1 1654725 1056766 732895.4 636308.7 889935.5 552915.5 630786.4 791654.8 1029332 495094.3 419231.1 1523746 782069.5 971377.7 1520575 888171.8 969776.7 376148.2 917028.3 2059145 2055500 1458299 1672462 1198309 665003.1 1762002 362678.4 996260.5 851984.2 1467951 795655.2 1407489 611605.8 979730.1 699386.5 588718.6 1001411 378982.5 198465.5 235565 169265.4 (8Z-11Z-14Z)-Icosatrienoic acid 603222.9 600339.2 511384.1 629541.3 308084.2 463588.8 454657.9 767278.2 750711.7 301195.8 680427.4 340497.5 441678.7 576244.6 512186.8 252641.6 327942 763510.8 775893 654291.2 370607.7 341333.5 299207.2 276210.3 693077.7 413208 181449.8 186730.6 610885.9 536852.7 666253.8 677564.8 583690.4 662265.4 237209.8 313318.7 1795021 1230864 1016526 1158448 1176175 314153.5 931927.2 277133.9 552014.4 746910.1 739182.2 575833.1 998257.2 436622 501805.3 257179.5 287335.1 551754.7 314294.4 145578.9 232961.2 136859.9 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid 1474236 1367935 923407.8 1026749 747076.8 1625858 1572732 1507856 1101117 765798.5 1195414 776535.2 995499.4 1267252 781684.2 833466.5 660694.1 1788442 1376743 1158635 646560.8 706916.4 568674.7 597399 1680156 1243189 518201.3 588332.6 1311300 1124802 872028.6 1215352 754278.8 1297311 613359.1 706830.9 3534412 2719452 1876186 1878659 1733328 590353.3 1940620 624993.4 1807084 1574035 1455404 1196730 1756830 842482.3 1564080 705766.2 619076.8 1239585 760152.9 333014 473805.1 265012.1 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name CmpdID parent medRt ADP C00008 426.0219 0.5882746 GDP C00035 442.0172 0.5995438 CDP C00112 402.0106 0.5755588 CMP C00055 322.0451 0.7303166 dTMP C00364 321.0472 1.755109 Uracil C00106 111.0186 0.7160888 IMP C00130 347.0398 0.7032943 (S)(+)-Allantoin C02350 157.0355 0.7277164 Urate C00366 167.0197 0.7203057 5-6-Dihydrothymine C00906 127.0499 0.6742929 Pyridoxal C00250 166.0498 0.8583107 4-Pyridoxate C00847 182.0449 0.7093401 Adenylosuccinic acid C03794 462.0659 0.5445837 UDP-glucose C00029 565.0468 0.5671234 NADPH C00005 744.0825 0.5883532 Phosphate C00009 96.96815 0.6049154 Diphosphate C00013 176.9338 0.6024771 D-Glucose C00031 179.0552 0.6830529 D-Glucose 6/1-phosphate C02965 259.0222 0.5958598 D-Fructose 1-6-bisphosphate C00354 338.9891 0.5545845 2/3-Phospho-D-glycerate C00631 184.9846 0.6331092 Phosphoenolpyruvate C00074 166.974 0.5769703 Pyruvate C00022 87.00726 0.6608322 Lactate C01432 89.02287 0.6313819 Mannitol/Sorbitol C00392 181.071 0.6951584 D-Ribose C00121 149.045 0.7078464 D-Rhamnose C01684 163.061 0.7303742 D-Arabitol C01904 151.0603 0.7319791 Citrate C00158 191.0187 0.6225673 2-Oxoglutarate C00026 145.0129 0.6614608 2-Oxoglutaramate C00940 144.029 0.6632674 Succinate C00042 117.0179 0.5908587 Fumarate C00122 115.0022 0.6040395 Malate C00149 133.0128 0.5930521 Oxaloacetate C00036 131 0.6126254 2-Hydroxyglutarate/Citramalate C02630 147.0291 0.5661644 D-Glucono-1-5-lactone 6-phosphate C01236 257.0065 0.645928 D-Erythrose 4-phosphate C00279 199.0005 0.6501048 Sedoheptulose 1/7-phosphate C06222 289.0331 0.5777107 alpha-D-Ribose 1-phosphate C00620 229.0114 0.594642 5-Phospho-alpha-D-ribose 1-diphosphate C00119 388.9425 0.5964409 Glutathione disulfide C00127 611.1445 0.5568848 S-Glutathionyl-L-cysteine C05526 425.0802 0.6169639 Dehydroascorbate C05422 173.0078 0.6915844 gamma-L-Glutamyl-D-alanine C03738 217.0825 0.6979993 5-L-Glutamyl-taurine C05844 253.0496 0.6270587 N-Acetylneuraminate C00270 308.099 0.6787932 N-Glycoloyl-neuraminate C03410 324.0937 0.6747678 alpha-D-Glucosamine 1-phosphate C06156 258.0378 0.670489 1-4-beta-D-Xylan C02352 131.0338 0.7469303 UDP-N-acetyl-D-glucosamine C00043 606.0743 0.5686386 CMP-N-acetylneuraminate C00128 613.14 0.5743035 Creatine C00300 130.0608 0.6664703 trans-4-Hydroxy-L-proline C01157 130.0496 0.6859363 Pantothenol C00864 218.1028 0.7394794 Pantetheine C00831 277.1235 1.745789 D-4--Phosphopantothenate C03492 298.0688 0.6070369 Taurine C00245 124.0059 0.6509894 3-Sulfocatechol C06336 188.9856 0.7337565 Indolepyruvate C00331 202.0488 0.9261953 quinolinic acid C03722 166.015 0.6307872 Glycerol 3-phosphate C00093 171.0052 0.5916198 Ethanolamine phosphate C00346 140.0107 0.6264407 Sphingosine 1-phosphate C06124 378.2404 3.118844 Sphinganine 1-phosphate C01120 380.2554 3.695369 Nonanoic acid (pelargonate) C01601 157.1221 1.535621 Dodecanoic acid (lauric acid) C02679 199.1696 2.346565 Tetradecanoic acid (myristic acid) C06424 227.2012 2.685576 Hexadecanoic acid (palmitic acid) C00249 255.2326 3.077982 Octadecanoic acid (stearic acid) C01530 283.2639 3.695927 Tetradecenoic acid (myristoleic acid) C08322 225.1855 2.423333 Hexadecenoic acid (Palmitoleic acid) C08362 253.2169 2.775537 Octadecenoic acid (Oleic acid) C00712 281.2482 3.158126 Linoleic acid ((9Z,12Z)-Octadecadienoic acid) C01595 279.2326 2.828716 a-Linolenic acid (Octadecatrienoic acid) C06427 277.217 2.523618 Arachidonic acid (Eicosatetraenoic acid) C00219 303.2327 2.750425 Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraenoic acid) C16300 275.2017 2.387799 Docosahexaenoic acid C06429 327.2328 2.654084 Adrenic acid (7,10,13,16-Docosatetraenoic acid) C16527 331.2641 3.009804 Eicosapentaenoic acid C06428 301.2166 2.438844 (8Z-11Z-14Z)-Icosatrienoic acid C03242 305.2483 2.902835 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid C16513 329.2481 2.672934 METABOLITES_END #END