#METABOLOMICS WORKBENCH micaelaroy_20211227_132513_mwtab.txt DATATRACK_ID:3010 STUDY_ID:ST002034 ANALYSIS_ID:AN003308 PROJECT_ID:PR001288 VERSION 1 CREATED_ON January 3, 2022, 7:56 am #PROJECT PR:PROJECT_TITLE Irradiation causes alterations of polyamine, purine and sulfur metabolism in red PR:PROJECT_TITLE blood cells and multiple organs PR:PROJECT_SUMMARY Investigating the metabolic effects of radiation is critical to understand the PR:PROJECT_SUMMARY impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic PR:PROJECT_SUMMARY stem cell transplantation in the clinic or in laboratory studies), space travel, PR:PROJECT_SUMMARY and exposure to environmental radiation. In patients undergoing hemopoietic stem PR:PROJECT_SUMMARY cell transplantation, iron overload is a common risk factor for poor outcomes. PR:PROJECT_SUMMARY Previous studies assert that both irradiation and iron independently modulate PR:PROJECT_SUMMARY tryptophan and indole metabolism of the microbiome, which may in turn impact PR:PROJECT_SUMMARY host immune response. However, no studies have interrogated the multi-organ PR:PROJECT_SUMMARY effects of these treatments concurrently. Herein, we use a model that PR:PROJECT_SUMMARY recapitulate transfusional iron overload, a condition often observed in PR:PROJECT_SUMMARY chronically transfused patients with thalassemia, sickle cell disease, or PR:PROJECT_SUMMARY myelodysplastic syndrome. We applied an omics approach to investigate the impact PR:PROJECT_SUMMARY of both iron load and irradiation on the host metabolome. Our results revealed PR:PROJECT_SUMMARY dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen, PR:PROJECT_SUMMARY and liver energy and redox metabolism. Increases in polyamines and purine PR:PROJECT_SUMMARY salvage metabolites were observed in organs with high oxygen consumption PR:PROJECT_SUMMARY including the heart, kidney, and brain. Irradiation also impacted the metabolism PR:PROJECT_SUMMARY of the duodenum, colon, and stool, suggesting a potential effect on the PR:PROJECT_SUMMARY microbiome. Iron infusion affected the respose to radiation in the organs and PR:PROJECT_SUMMARY blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism, PR:PROJECT_SUMMARY and affected glucose, sulfur (especially methionine and glutathione systems) and PR:PROJECT_SUMMARY tryptophan metabolism in the liver, stool, and brain. Together, the results PR:PROJECT_SUMMARY suggest that radiation impacts metabolism on a multi-organ level with a PR:PROJECT_SUMMARY significant interaction of host iron status. PR:INSTITUTE University of Colorado Anschutz Medical Campus PR:LAST_NAME Roy PR:FIRST_NAME Micaela PR:ADDRESS 13001 E 17th Pl, Aurora PR:EMAIL micaela.roy@cuanschutz.edu PR:PHONE 9259977554 #STUDY ST:STUDY_TITLE Irradiation causes alterations of polyamine, purine and sulfur metabolism in red ST:STUDY_TITLE blood cells and multiple organs (Poststool) ST:STUDY_SUMMARY Investigating the metabolic effects of radiation is critical to understand the ST:STUDY_SUMMARY impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic ST:STUDY_SUMMARY stem cell transplantation in the clinic or in laboratory studies), space travel, ST:STUDY_SUMMARY and exposure to environmental radiation. In patients undergoing hemopoietic stem ST:STUDY_SUMMARY cell transplantation, iron overload is a common risk factor for poor outcomes. ST:STUDY_SUMMARY Previous studies assert that both irradiation and iron independently modulate ST:STUDY_SUMMARY tryptophan and indole metabolism of the microbiome, which may in turn impact ST:STUDY_SUMMARY host immune response. However, no studies have interrogated the multi-organ ST:STUDY_SUMMARY effects of these treatments concurrently. Herein, we use a model that ST:STUDY_SUMMARY recapitulate transfusional iron overload, a condition often observed in ST:STUDY_SUMMARY chronically transfused patients with thalassemia, sickle cell disease, or ST:STUDY_SUMMARY myelodysplastic syndrome. We applied an omics approach to investigate the impact ST:STUDY_SUMMARY of both iron load and irradiation on the host metabolome. Our results revealed ST:STUDY_SUMMARY dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen, ST:STUDY_SUMMARY and liver energy and redox metabolism. Increases in polyamines and purine ST:STUDY_SUMMARY salvage metabolites were observed in organs with high oxygen consumption ST:STUDY_SUMMARY including the heart, kidney, and brain. Irradiation also impacted the metabolism ST:STUDY_SUMMARY of the duodenum, colon, and stool, suggesting a potential effect on the ST:STUDY_SUMMARY microbiome. Iron infusion affected the respose to radiation in the organs and ST:STUDY_SUMMARY blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism, ST:STUDY_SUMMARY and affected glucose, sulfur (especially methionine and glutathione systems) and ST:STUDY_SUMMARY tryptophan metabolism in the liver, stool, and brain. Together, the results ST:STUDY_SUMMARY suggest that radiation impacts metabolism on a multi-organ level with a ST:STUDY_SUMMARY significant interaction of host iron status. ST:INSTITUTE University of Colorado Anschutz Medical Campus ST:LAST_NAME Roy ST:FIRST_NAME Micaela ST:ADDRESS 13001 E 17th Pl, Aurora, CO 80045 ST:EMAIL micaela.roy@cuanschutz.edu ST:PHONE 303-724-3339 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 1 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM2-1 SUBJECT_SAMPLE_FACTORS - 2 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM2-2 SUBJECT_SAMPLE_FACTORS - 3 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM2-3 SUBJECT_SAMPLE_FACTORS - 4 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM2-4 SUBJECT_SAMPLE_FACTORS - 6 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM2-5 SUBJECT_SAMPLE_FACTORS - 7 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM2-6 SUBJECT_SAMPLE_FACTORS - 8 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM2-7 SUBJECT_SAMPLE_FACTORS - 9 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM2-8 SUBJECT_SAMPLE_FACTORS - 10 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM2-9 SUBJECT_SAMPLE_FACTORS - 11 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-10 SUBJECT_SAMPLE_FACTORS - 13 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-11 SUBJECT_SAMPLE_FACTORS - 14 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-12 SUBJECT_SAMPLE_FACTORS - 15 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-13 SUBJECT_SAMPLE_FACTORS - 16 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-14 SUBJECT_SAMPLE_FACTORS - 17 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-15 SUBJECT_SAMPLE_FACTORS - 18 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-16 SUBJECT_SAMPLE_FACTORS - 19 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-17 SUBJECT_SAMPLE_FACTORS - 20 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM2-18 SUBJECT_SAMPLE_FACTORS - 21 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-19 SUBJECT_SAMPLE_FACTORS - 22 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-20 SUBJECT_SAMPLE_FACTORS - 23 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-21 SUBJECT_SAMPLE_FACTORS - 24 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-22 SUBJECT_SAMPLE_FACTORS - 25 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-23 SUBJECT_SAMPLE_FACTORS - 26 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-24 SUBJECT_SAMPLE_FACTORS - 27 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-25 SUBJECT_SAMPLE_FACTORS - 28 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-26 SUBJECT_SAMPLE_FACTORS - 29 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-27 SUBJECT_SAMPLE_FACTORS - 30 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM2-28 SUBJECT_SAMPLE_FACTORS - 31 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-29 SUBJECT_SAMPLE_FACTORS - 32 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-30 SUBJECT_SAMPLE_FACTORS - 33 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-31 SUBJECT_SAMPLE_FACTORS - 34 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-32 SUBJECT_SAMPLE_FACTORS - 35 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-33 SUBJECT_SAMPLE_FACTORS - 36 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-34 SUBJECT_SAMPLE_FACTORS - 37 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-35 SUBJECT_SAMPLE_FACTORS - 38 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-36 SUBJECT_SAMPLE_FACTORS - 39 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-37 SUBJECT_SAMPLE_FACTORS - 40 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM2-38 SUBJECT_SAMPLE_FACTORS - 41 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-39 SUBJECT_SAMPLE_FACTORS - 42 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-40 SUBJECT_SAMPLE_FACTORS - 43 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-41 SUBJECT_SAMPLE_FACTORS - 44 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-42 SUBJECT_SAMPLE_FACTORS - 45 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-43 SUBJECT_SAMPLE_FACTORS - 46 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-44 SUBJECT_SAMPLE_FACTORS - 47 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-45 SUBJECT_SAMPLE_FACTORS - 48 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-46 SUBJECT_SAMPLE_FACTORS - 49 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-47 SUBJECT_SAMPLE_FACTORS - 50 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM2-48 SUBJECT_SAMPLE_FACTORS - 51 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-49 SUBJECT_SAMPLE_FACTORS - 52 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-50 SUBJECT_SAMPLE_FACTORS - 53 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-51 SUBJECT_SAMPLE_FACTORS - 54 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-52 SUBJECT_SAMPLE_FACTORS - 55 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-53 SUBJECT_SAMPLE_FACTORS - 56 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-54 SUBJECT_SAMPLE_FACTORS - 57 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-55 SUBJECT_SAMPLE_FACTORS - 58 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-56 SUBJECT_SAMPLE_FACTORS - 59 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-57 SUBJECT_SAMPLE_FACTORS - 60 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM2-58 #COLLECTION CO:COLLECTION_SUMMARY Tissues, including brain, colon, duodenum, heart, kidney, liver, spleen and CO:COLLECTION_SUMMARY stool (pre- or post-irradiation/iron infusion) were weighted and all the CO:COLLECTION_SUMMARY biological samples were stored at -80°C until further processing. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY After one week of acclimatization in a pathogen-free facility, cohorts of mice TR:TREATMENT_SUMMARY were retro-orbitally infused with phosphate buffer saline (PBS) or 12.5 mg of TR:TREATMENT_SUMMARY iron dextran (Henry Shein Animal Health, Dublin, OH), twice a week for 2 weeks TR:TREATMENT_SUMMARY for a total of 50 mg of iron. After 2 days of rest, mice were then divided in TR:TREATMENT_SUMMARY groups and irradiated with 7, 8, 9, 10, 11 Gy of C-137 (n=5 per group). Total TR:TREATMENT_SUMMARY dose was split in 2 doses 3 hours apart. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Stool was extracted in 1mL of methanol:acetonitrile:water (5:3:2, v/v/v).29 SP:SAMPLEPREP_SUMMARY After vortexing at 4°C for 30 min, extracts were separated from the protein SP:SAMPLEPREP_SUMMARY pellet by centrifugation for 10 min at 10,000g at 4°C and stored at −80°C SP:SAMPLEPREP_SUMMARY until analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 (150 x 2.1mm, 2.6 um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE 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 L-asparagine 245908.8 118526.6 250324.5 213594.1 100309.2 115050.6 87017.86 211445.8 250399.2 176589.8 185128 160590.7 209833.1 91754.91 161918.7 91279.91 70465.95 156859.8 129941.1 183683.2 235283.3 104109.9 158592.6 135976.1 154570 132248.5 138863.4 86402.1 103331.4 154531.4 105455.5 163149.9 140173.3 112938.1 164106.2 212280 132265.8 292230 222871.8 112175 178206.7 116095.7 172063.1 136222.7 111352.5 163854.5 107875.5 183285.6 225807.1 159559.5 2012840 164567.5 265605.6 114157.2 148218.6 95113.29 49539.47 68276.86 L-aspartate 2096238 1660962 2729952 2977144 2402531 2460202 686018.3 3786825 3142870 1058332 2700234 3048856 2062321 2185455 3753567 5436498 2342896 9615202 3989803 5094304 6698146 1804752 7659138 2069077 3972614 4248354 2274681 2181841 2522937 2526893 1530379 3412860 2216915 3012700 7002464 2505062 2799457 3299769 2354344 2587379 2940407 2405856 11744680 5443432 2186709 4966554 3821604 2284698 3747390 2818117 9378144 2164000 5748078 1220995 3457210 1835281 959824.4 1322042 L-glutamine 1611701 1735856 4524228 1572685 1459032 1869796 1104223 2129598 1919783 1055697 1463500 941823.2 1622258 847044.6 2780396 2332132 542321.2 1862111 1079578 1275527 1723274 1056550 1811132 832288.6 1287625 791245.2 773474 975175.5 1807620 1427108 1004435 2051902 1117482 1452911 2513818 1189050 2855512 1994010 1720496 1719748 1113336 2259005 1822327 1134294 1287022 1858570 2038101 1095706 1761372 691860.8 2448684 1283612 3206812 920759.6 1132354 1057568 685771.1 874831.4 L-phenylalanine 1253030 742004.8 1595229 1054070 159651.9 1207074 109152.4 2003465 2140414 1128125 962246.3 1714324 3566236 1715956 1828116 1685819 603379 266097.6 1679805 1229934 2248699 1826099 2017106 1280054 941502.2 1057438 1002856 714547.8 1131181 1141018 25386.75 1422561 245170.2 1168888 1198075 931652.2 1212873 622179.1 598507.4 972880.6 1358788 414216.6 1240348 1307158 951669.3 1200223 1553988 1889279 1406936 178276.5 3823383 1233012 2786368 770988.2 1305858 699306.3 405631.3 511472.2 L-serine 2978063 2125017 2680767 2371383 1477952 1653116 1798793 2451862 3613176 2416600 1529942 3199342 2334901 938680.6 2770301 2648463 975841 3263056 2798914 2279536 2971444 1562546 2060398 1740285 2336097 1044322 1281409 2166694 2118686 2521086 1727874 2769092 1554405 2495970 2490746 1838086 2035032 3115112 1745807 2226619 1840730 1583435 3680578 2196627 1572327 3075642 2197669 1310855 2827751 2213062 4263856 2565066 2930206 721708.5 1142184 1627754 397335.8 1432625 L-threonine 4148190 2522494 3868491 2919029 3045076 2402431 1826524 3563260 5494446 3352957 4286268 2841787 6108710 3333309 2517584 2336804 1732665 1701414 2529548 2278450 3095579 2885684 2062060 3522199 1619393 1467139 1425909 3176648 1811555 2432260 1759588 2459719 2004084 1955896 4729724 3023724 4148126 3896599 2512208 1736178 3622833 1142128 3057442 1929902 1889556 1558781 2005597 4409668 2513727 1686808 3441531 2458258 3209453 1721628 4928328 2780498 722112.5 2102972 L-tyrosine 2147825 1700379 1607208 2252365 1910846 1534257 654348.2 4050592 3749333 2379181 2056622 3103928 4587444 3034851 2238274 2626051 1164818 2226976 3301906 2244309 2914865 2752319 3527028 2832713 1988519 2024027 1608230 1540283 1756028 2020698 1023534 1925327 1646914 1928632 2896493 2088533 2248682 1571526 1395165 1884697 2482727 1121433 2431822 1832846 985651.7 1847229 2396328 3687862 2203297 1257280 3154008 2140156 4512661 2219896 2778948 2165832 680029.7 2118972 L-valine 4886079 2219856 5945388 3589084 4554917 4001936 1292571 6518934 9263993 4293814 3494287 6913086 13415980 6876168 6343696 7372488 3325840 4618320 5231256 5197876 7733986 6892832 8414987 5708042 4556842 6282286 4411542 2527676 4415902 4412749 2032719 6994378 2481203 4407086 11250390 3314423 5516604 2269208 2041095 4121172 5135648 2567858 5920184 4742794 3409327 5161072 6826214 8183522 5503554 3195798 12057020 4828954 10923120 2517598 5912370 4298290 1743637 3688681 Adenine 8884993 2410819 7646264 2888529 6331948 11196210 6471274 3035993 4526422 1229994 2510588 10201930 2138287 1355722 12762570 14662640 7380292 10603320 16567120 17750810 15200440 4818252 16183080 2409026 13933690 14406660 13342380 4872879 5039940 6253596 3365388 10285200 1676045 11642040 800731.1 952241.7 6394856 1562120 3458927 5498672 5172216 4645568 19093660 14809990 12109700 14535040 10641870 1236996 7415162 7972390 12635390 8455789 9164983 677602.1 3286000 6055392 6045682 1198652 GMP 80427.94 57391.23 8508.511 51039.3 4190.714 10978.38 10978.7 28168.05 6149.357 2939.058 6428.796 10311.44 2753.335 8406.226 11427.89 4882.148 8074.327 4285.097 2571.648 6519.827 4132.726 1365.214 6013.254 7390.867 4426.881 6951.966 3618.161 3768.8 3958.995 5896.32 2194.164 1892.059 2943.691 5975.595 10334.32 6363.048 3416.538 9932.215 17197.51 3032.691 6309.009 4409.352 5165.838 8406.823 4261.469 8432.887 2672.329 4383.428 3661.974 4304.551 7588.062 9467.394 7649.81 4537.488 7104.021 4260.598 1572.152 8700.277 Guanosine 96976.29 106305.9 43796.43 46728.98 5105.061 19993.76 28246.27 28082.91 41523.13 39790.19 22809.37 19447.71 10828.41 56531.67 46124.45 90695.69 7825.762 11581.53 33341.86 24124.74 16540.22 62662.66 36698.85 55101.5 69079.9 88573.44 117772.8 25093.59 48501.58 90163.21 47694.72 46003.11 31437.22 72005.95 62343.68 111093.9 96835.41 128596.4 30916.03 122803.8 37124.32 42540.66 17028.83 15995.52 64165.75 93068.73 110734.6 26428.23 87071.51 32920.45 71006.01 70697.4 23993.25 56263.45 66915.69 17166.37 26414.1 33162.57 dCMP 257382.8 372175.7 58989.83 32024.88 1595.936 231782.4 178139.4 458204 42238.61 3678.809 21416.53 7849.159 5279.379 15176.96 4558.144 0 3655.438 1180.315 6850.644 3626.484 2984.156 2470.771 1579.153 41320.49 80782.04 14906.33 3015.399 36641.79 6031.83 44034.48 39079.18 1267.549 86348.96 9136.812 73576.5 61666.04 41037.41 113058.1 79185.23 36673.36 16807.72 1428.503 40025.74 2690.059 2817.645 2111.521 0 59671.49 1631.273 3254.27 2243.832 2633.404 2266.664 29593.3 47478.55 2732.527 4765.979 25222.56 dTMP 816044.2 907606.2 100338.8 50187.14 25310.4 880019.2 1039082 1107833 183534.6 23033.43 68665.28 7849.179 12697.33 52928.36 16576.67 0 13865.79 5552.604 2328.681 0 5935.23 10677.46 4337.534 107211.5 182815.9 0 4367.744 90947.01 15997.89 82443.2 151460.8 4470.526 115292.7 15449.17 223457.6 111068.2 74120.25 443303.6 174228.1 45408.57 45861.53 3306.026 46689.32 2904.888 0 3365.097 10742.83 125607.1 4263.322 0 49454.11 12019.2 9560.04 51032.5 89767.12 17244.43 5463.891 17622.81 Thymidine 690318.6 814041.8 270255.3 272811.2 122006.4 311062.9 230378.3 581526.1 319972.5 373760.2 411887.4 1692339 531713.3 811755.1 678460.6 360348.8 299519.7 743039.3 942534.8 693961.8 1767110 848827.9 602967.1 456308.1 1465363 992383.7 657747.1 438504.5 234282.3 922552.2 301144.3 413228.6 225123 489810.4 491245.7 357071.6 363019.7 506347.3 450528.2 243178.4 1552699 199754.1 571141 981971.5 298630.8 517824.6 780247.5 2033748 601400.8 424989.5 2304072 912919.5 434574.5 333525.2 510122.3 156050.3 135214.6 163027.5 Thymine 2080804 2154450 1117159 1816213 1107110 1190193 617776.1 3997005 5336744 1827436 2617507 2707125 5370914 5703952 891231 816432.2 1384944 329114.2 2227480 1023430 1845576 2754056 884863.3 3561919 1148358 2022957 1449019 3232861 943670.8 2003847 427394.6 720412 884997.8 1178564 2727065 1890723 3629340 2642860 2114360 748900 5589052 211049.6 1552248 1070886 1306156 561401.1 786666.5 5344027 801801.2 242798.8 1294558 1175898 658366.9 1307336 2547450 1776627 1153881 971956 UMP 260233.3 157935.7 27249.47 54204 2157.086 91317.43 87104.45 228963.9 19168.04 3179.141 13306.24 417.9091 9492.043 4821.647 6319.748 6202.859 1419.54 0 941.2376 0 566.1525 2770.621 1924.245 13578.6 13819.75 0 958.0768 17464.35 14939.84 14959.05 9581.92 0 32359.79 2077.877 24149.53 36578.63 17235.18 95787.34 97409.82 30626.5 1814.034 1512.902 8696.972 1407.056 2150.992 1012.013 1085.908 6680.709 2990.836 2137.337 1820.105 1441.275 10520.8 6613.289 27183.34 22866.33 1846.995 13179.43 Uracil 17228290 15384240 6499060 16690770 12877340 5421331 4365420 16788270 23462360 10959330 16552860 17197130 25935430 17567890 6808352 8625853 10838080 6062038 16762270 8684741 10659920 18604880 6983812 20340300 8605774 14735950 13034520 11170430 8601061 11861620 7656478 8325366 10086930 8836507 9380825 13619360 21469880 14674100 18164980 5376490 20639740 2559249 12020920 10798450 8350870 6886838 5492150 24068570 7486502 7255904 10972900 8942851 5190879 11515410 20215840 14382200 7175872 5802990 Inosine 235212 221637.2 17503.17 60532.23 86918.7 31596.62 81209.8 275722.3 280640.1 79859.57 127730.4 35285.36 324849.4 616549.3 6387.419 4127.484 11643.46 7469.859 16760.96 4229.144 22014.88 64067.86 2986.224 171093.6 4998.084 13293.56 12870.13 136403.7 23635.46 69649.3 89265.59 11665.65 119524.1 15470.41 237486.8 208066.2 95524.9 342457.3 87382.59 36722.59 294225.4 15909.72 11241.14 5189.726 9753.597 4877.186 12991.25 918707.5 22847.75 10453.96 37919.6 24677.21 4689.499 213811.8 208247.8 42803.21 63534.4 41863.18 Hypoxanthine 21990850 18158020 5831584 21176850 14481120 4319964 7684096 19461120 24737530 15204930 22834750 10477000 17828090 8140514 2293895 2515104 8865405 1309413 6988810 1976866 3431851 15012080 1485788 19477590 2064025 4390520 3329578 12995130 5748678 8574720 8142580 1862348 11427250 3413395 10368570 20904770 8447377 21291820 23197820 4208110 20343160 1429996 2715890 2672464 1663828 1459616 2006834 18314640 4472891 4229446 5079532 5022152 1317826 16128930 23138210 13176440 2450048 7170188 Xanthine 18569060 14714690 7099498 16266920 29597960 7750486 8312442 42741500 57226910 18539670 26304440 23530590 44707460 49608560 4209050 5503416 9456321 4537641 18462010 5988772 8385672 16470730 4762186 38761500 5031690 5067478 6001304 23678560 8943728 11033660 6153710 2881763 12626900 6597390 23642450 22946110 32772150 15154950 18054750 3191262 24274470 1893850 4650868 5789114 3067148 3450730 3157856 51062130 5965590 6303622 19496310 6609406 2825340 21857200 42085440 29109470 2924754 12301170 4-Pyridoxate 3071568 1865198 2315862 1676630 1451796 2388626 861110 1951032 2413924 2627528 2420638 2578944 2182854 2555384 2597734 1958565 2879533 1038742 2334713 3291153 2549187 3397156 2832875 2303668 2894121 3246267 2920773 2167063 1955763 2569379 1304609 1748736 1087440 2783142 257152.9 2066603 2496901 1793932 1732754 1940412 2143938 1067601 1806668 2357265 1520100 2466450 2435265 2271522 2733516 1162042 2730415 2424548 1747194 2233748 2274415 1158624 1056028 731089 Phosphate 19936990 6398346 1082516 9640234 399941.2 983926.1 952336 5559126 1143374 107826.6 704418.5 176767 174284.4 227247 121362.9 155432.7 137816.1 221485.8 196981.2 123279.3 135280.3 157169.6 142659.7 162536.8 121953.5 162560.4 147564.3 201033.3 248240.9 182620.9 217663.2 189350.2 758072.4 106040.5 4940138 3358011 226339.3 4462344 2891468 285798.1 150547.2 122853.2 323416.9 125897.9 89946.19 187993.2 156859.2 266624.9 146675.9 244442.5 366492.5 174303.7 127059 230468.9 280935.8 1413138 114443 9607239 D-Glucose 28028380 24904600 14253220 21892450 11618410 15257150 16866770 31219850 15342210 11915660 22436760 9370841 9528819 10589170 12281020 9946221 5977730 4277746 6948654 5867468 12759970 7029434 7813252 10453430 2769315 6879780 5382176 8058340 8456692 12954890 7008480 5293470 5742458 9694135 4683204 13563650 10580340 13917970 16210260 5957350 15475860 4178988 7915664 5092040 10943040 5540964 10061640 12733110 9672935 3852662 8169932 8234502 11550590 7676724 18868370 5984126 2224531 2922589 D-Glucose 6/1-phosphate/Fructose 6-phosphate 8740527 6136480 407551.7 8010014 576924.1 355251.1 2224578 8355710 972928.6 96481.38 1621321 3889.022 91211.7 103107.7 487.0173 993.0793 6097.225 0 2676.688 972.7081 6694.29 2601.142 617.5584 341757.5 2515.005 1603.28 10244.34 585529.4 98553.07 41370.69 42257.88 4550.688 703394.7 1528.708 193325.8 3173445 276717 7119454 7166942 59769.22 25029.94 5423.144 11964.9 1139.495 752.6782 1978.593 12523.35 198322.7 3155.369 562.9577 0 4945.234 3651.336 604359.1 514673.7 319022.5 4399.109 112026.4 2/3-Phospho-D-glycerate 150407.4 42594.52 10115.61 37656.22 2547.115 6910.115 17861.19 23689.77 13607.05 5401.657 10191.59 1503.791 3722.214 5265.938 4096.172 3234.57 2285.357 2238.874 4358.54 4239.509 12330.98 2726.05 3562.835 6588.945 6300.412 539.7614 1862.531 13161.71 2542.236 3573.613 773.7942 2402.069 12236.1 4293.643 19719.57 52745.56 4653.32 87918.84 45181.09 8620.432 3695.592 4016.624 6790.625 2279.288 1394.669 2448.674 3489.334 9786.767 3203.046 1179.977 2201.362 1858.049 3048.632 2999.665 6435.793 21093.68 486.1584 30112.08 Phosphoenolpyruvate 125884.4 82857.13 27416.42 77437.38 22121.62 38088.61 40382.41 58961.01 64991.42 15136.69 65607.85 36542.37 16809.24 13899.44 11386.71 20327.86 10641.46 15275.59 24585.55 27174.17 22462.71 4152.77 23893.19 14763 14421.1 8884.227 8985.021 21798.48 11269.93 12331.43 13886.94 28016.22 41970.44 9444.291 16185.54 74477.54 20917.11 118187.8 89489.03 8722.274 17232 7315.307 22351.49 19219.44 7301.865 29525.26 17577.93 15331.72 7072.912 17468.43 30377.83 7991.062 19367.49 13121.15 28153.78 24815.22 250.9791 11685.62 Pyruvate 1503847 1608798 4960718 1167166 1992519 3238178 1320811 2405624 2702940 1728072 1422565 4473974 4721373 1847335 2106729 1061206 716435.8 1094883 1918333 1118370 1349720 1865655 958065.6 1484713 1147109 702673.8 860972.2 739519.2 2109260 1220281 758381.2 2826823 546853.7 1093503 552783.9 685361.2 2530745 645209.9 1363851 1115970 3158910 2298159 1474869 952294.4 1634759 3990952 1933390 3474959 958911.1 839999.2 3600976 1269339 9096418 423142.3 2032532 801640 998462.8 238096.1 Lactate 24966920 11032210 52880770 12104430 11695180 30662920 14749780 113556900 46210270 6000428 8490395 5233688 8085898 19765430 67323590 41118680 11101670 30033510 21666700 42702110 46654900 6191234 51094370 4595822 26800230 10948520 13926770 25806670 39105100 10578760 6671168 35900820 2575847 5323880 14818000 5607284 33937200 15591280 10849940 15317290 6226932 85128670 18679410 10232900 16011180 32888980 28204000 6157214 16020430 3195263 44028440 8988684 208053800 3057516 7308802 22678250 5831196 2636062 Maltose 2467572 1538086 1455646 1504707 998631.5 1169452 1235494 2097343 1271873 1141947 2427289 827237.7 1251932 763801.6 1948088 1854230 778285.7 1356361 1157026 1744756 3836310 1121139 1821758 1863998 1417893 883149.9 1075857 1059864 938826.2 1906927 1222132 1088136 617132.6 1552202 305952.8 2124583 975116.2 1931376 2193268 948136.8 1534343 862266.7 1240074 1598686 1315682 1970775 1584310 2028944 1613591 1617591 1347135 2315182 1306918 735203.2 1249709 654223.8 240516.6 351320.3 Maltotriose 385966.6 194668.2 244330.6 342782.8 219507.5 222432.5 233846.8 290428 341560.1 222245.5 369780.3 224544.7 254218.5 202326.3 263916.3 263465.6 211430 171778.1 188061.8 252276 370465.2 251833.7 204305 414932 153860.2 203035.4 210840.1 270057.8 126047 265089.7 209075.8 191600.5 89788.21 224094.8 97811.2 436725.5 306538.4 363250.3 336497.9 159202.3 254906.9 113257.9 229324.5 251884.1 217598.6 265631.8 236972.3 298637.4 257487.3 291283.4 196066.2 328665.7 306022.8 179685.7 284814.1 178004.1 71223.76 115751.6 Mannitol 894620.2 831954.4 200165.3 966332.6 296869.5 188748.9 248779.8 655776.7 358865.6 223551.3 718025.7 254976.1 473751 288506.7 214211.6 220497 268303.5 188695.8 289234.5 232991.7 255621.1 257100.3 339316.2 276729.2 180283.4 177987.8 163739 197790.5 117267.3 289259.2 168000.9 145709.1 186987.3 175900.2 358905.4 457074.1 396547.9 463381.3 528545.4 153800.8 636926.6 119722.2 224166.8 167011.9 135664.4 165636.7 235185.3 339903.5 231145.9 204549.4 646004.7 252966.8 525861.2 450016.7 541322.4 291230.1 107277.8 321441.7 D-Ribose 11953770 7997040 17098160 7926710 6480028 9758167 6425222 10943720 7584982 5894902 8902814 4154082 6188256 5098028 3594940 3639445 3494006 2318026 4025957 5005962 5128270 5137028 3436671 6356988 1975912 2635034 2970333 4511091 5646498 7166156 4428478 3321778 2879876 3383076 2092648 6805762 5506354 6174842 8692683 3259019 6621514 2266535 4710768 3020989 3426042 2350732 2967166 9200324 4482372 3062690 6113348 4638574 4724874 3503352 8858257 5247032 817959.5 1648411 D-Rhamnose 7636490 3872145 11646070 5601740 5567272 3167550 1414011 3056078 4063171 3418597 3631319 4564247 3747188 2837618 5283734 3985746 2538851 2027950 3057778 3342065 5018000 2739262 5597562 4981174 3517394 5725370 3655156 5568436 1649824 2562514 1535054 3710435 1838794 3651661 3304203 4931562 3867573 4396894 2846644 3592518 2406967 1825508 3916904 3934665 3016549 6458218 3933288 4325362 7880018 3881657 8125324 6495476 8349848 4286410 2837344 3277984 1735348 3861819 D-Arabitol 567531.2 382044 305991.2 464765.6 356932.4 126647.7 147072.6 625290.8 534854.8 267604.3 841140.4 188239.9 1137590 697030.4 145361.9 164771.8 272898.4 101832.5 182942.6 242897.3 138115.1 288709.5 187147.5 560596.8 88457.96 119907.6 161513.1 321562.9 1164543 211358.3 152056.4 170333.6 257449.7 115819.1 207356.8 596411.6 576074.8 443476.7 834106.3 134536.3 293250.3 62801.56 155583.7 187830.8 130311.4 111827.3 148309.2 435096.8 150176.5 108316.4 861349.8 188974 216806.9 283403.3 469048 373816.6 118019.6 214821.5 Citrate 585081.2 230538.5 462234.5 391476.8 98048.2 302855 142479.7 793797.3 321572.2 118405.9 316414.4 241063.4 124115 88355.59 427106.6 254746.8 67554.54 218293.5 246258.6 276822.4 450116.2 68915.91 253421.9 136492.3 160762.1 76480.44 116271.1 72417.08 420335.1 267077.8 126230.4 321827.6 113956 157627.4 69775.06 345341.3 86937.15 765231.8 494674.4 268632 173647.2 288516.5 359750 142401.9 142668.4 285503.3 225012.8 200302.7 272941.4 146221.9 1447909 169122.7 301005.1 88996.68 180498.1 132322 25396.2 56893.06 2-Oxoglutarate 1989003 4491098 2898279 5021906 6275290 3070323 7466662 5104270 17964290 9372263 24665970 12452090 15837250 10327060 1197241 567414.8 3337644 899045.2 6068910 1378254 1336711 2426714 535139.4 15278210 928878.2 346623 842403.4 12899490 2464922 1711170 2579557 1483937 7260314 713280.8 4095927 16564660 8010072 7259474 19292760 936848.3 10218310 1121061 2090136 1086832 1005067 1889301 1079736 14850550 1124357 2951822 3004928 2755877 2528054 11962240 18070470 15825200 433174.7 2656981 2-Oxoglutaramate 250059.6 193884.5 336627.5 218451.1 177384.3 264299.1 162434.4 192957.2 337283.1 201275.5 223338.1 453660 211165.6 201582.5 388115.8 329547.8 221174 264801 532012.9 319754.4 377495.3 281186.6 355168.2 265012.2 287888.9 287303.7 263520.5 184438.9 251860.2 278655.4 174532 450711.9 172563.4 263648.4 100771.6 185125.5 297278.8 203762.6 262426.3 241706.8 302170.2 266247.5 351002.1 308337.2 257361.3 519575.5 493259.8 424139.5 395344.5 341412.4 1450000 504728.4 419352.2 163600 281574.5 197444.1 109723.5 111505.4 Succinate 4292192 2599604 1708109 4908611 5772884 2024232 1546420 11869510 23191230 5256754 12336720 7240010 5178738 14669680 9125383 8680051 2097233 7121014 9317712 10403890 20018310 2391486 24690790 9155001 4811338 8395024 4509852 5642544 1608802 1853394 2221329 2438764 4279820 1998308 6744780 9737205 7168292 4825824 6245252 2544720 6948756 4009257 12789140 4218344 1086773 4825264 4335509 7967158 2733153 4331202 4362280 2604832 53419820 4329075 13008280 6622830 666841.7 3668789 Fumarate 147327.6 67723.1 115192.5 125733.8 75067.58 108671.8 62791.16 181036.9 151919.6 102207.2 133002.1 95624.13 65701.35 74495.21 445108.5 298919.5 76770.24 370605.7 139214.2 258816.9 563466.3 58386.94 422197 75150.97 319840.2 290549 225512.6 64505.25 67873.97 100550.4 59199.2 110998.6 53195.31 230715.1 99082.19 91924.31 78342.47 136280.2 78496.26 167383.1 114438.1 158872.6 466460.7 160130.7 115521.8 319084.2 285574.5 104026.5 164272.6 95843.16 402198.3 118628.9 290637.9 59436.84 92899.19 89027.01 44786.09 53465.67 Malate 1290925 604593.2 1260440 1126361 616497.8 1012239 290492 2948737 1314286 659025.1 1167766 1355294 878764.8 1182478 4256146 2499628 750696.9 1127286 1872804 2036455 5653050 551327.1 3189501 1215120 2153794 1510532 1355629 583288.4 637032.8 903120.6 355234.2 837347.2 719018.3 1410890 921414.2 837215.2 955159 914006.8 786488.4 832713.8 1626204 1205529 3650377 995828.3 1152805 1467805 1374083 1171059 1538732 966265.8 947077.9 946909.2 3836765 460244.2 1563700 419786.5 303153.3 442817.2 2-Hydroxyglutarate/Citramalate 14783290 5914010 890055.8 9679464 3521315 807322.8 3111059 10165690 13025110 3400685 11130240 7317646 11294730 6331494 1063411 931946.8 1945837 467183.3 2943818 1746381 3177403 1476149 2198871 8952111 732153 664964.1 699226 5559927 1620279 1739028 2011864 782196.5 4204918 977787.2 11293650 6938310 5463052 17126350 31451000 878955.1 6146644 684097.8 1646369 1320459 911849.7 970151.4 845125.6 3923603 1514153 2507233 2261099 1204001 1097372 3614130 4802420 6117004 142444.4 3280008 D-Glucono-1-5-lactone 6-phosphate 69329.4 58485.48 4801.334 52924.28 3623.811 6269.385 15860.42 39518.42 5509.699 964.9832 5549.574 437.8148 3837.793 1039.45 822.2466 705.4019 0 1055.327 0 0 451.9462 0 445.4821 4617.389 0 0 0 8050.045 575.7233 553.6533 0 0 5020.513 1379.363 1899.168 27752.65 0 50362.53 46987.11 1759.351 581.2534 1660.848 2001.365 498.7288 369.7132 634.9724 0 379.3516 618.2186 0 0 331.389 759.9053 2124.347 1488.601 8304.444 0 1129.119 D-Erythrose 4-phosphate 99839.52 41549.11 2709.061 81266.26 4706.3 2693.081 14207.47 86365.18 5741.695 4074.013 23390.85 2552.572 1591.102 4349.114 4713.322 1520.598 1036.609 969.6729 1620.421 1297.889 711.6406 2504.073 1305.191 601.3422 5847.167 1090.458 1966.496 3295.687 476.6561 1187.414 1035.658 1576.108 7761.191 3146.688 41003.02 52213.2 2647.368 85172.2 64517.64 3470.021 599.6298 519.7684 1574.035 1441.325 3824.871 885.4633 2408.945 1018.852 2240.65 788.8758 2389.957 3624.109 3502.845 6843.664 11077.26 5618.104 1461.338 4421.037 Sedoheptulose 1-phosphate 1413512 637761.9 41963.91 934844.7 37212.45 12462.73 208733.2 945812.2 96495.85 14095.41 189776.6 4043.284 15440.38 15251.12 4590.596 14459.04 9462.095 2113.495 1606.121 4779.527 10667.84 25034.16 33050.12 39002.68 11829.09 4837.618 0 74007 18837.56 9738.173 12438.48 4089.059 99123.27 0 37382.14 484595.3 31720.24 984223.3 921418.8 20310.85 2971.19 9348.94 6062.532 13222.85 14871.57 9686.563 1710.082 33969.3 2883.254 2974.969 82066.78 31589.9 3792.552 43087.47 74146.62 67627.91 1587.099 45677.38 alpha-D-Ribose 1-phosphate 1010076 329015.1 394553.8 446667.6 83961.35 157682.1 198916.5 600944.7 182726.7 69888.62 140157.8 78349.45 61789.08 56803.75 230608 186333.2 15347.42 186245.2 139849 123615.9 251645.1 40867.71 131249.3 60367.71 40959.7 39420.71 20095.91 47981.81 429044.8 233665.9 127403.8 172262.5 106952.3 67146.55 61246.81 219869.4 52822.52 379005.6 518837.8 239701.9 101898.4 515394.8 214385.4 57781.71 37135.28 158732.8 131592.2 121765.5 207844.6 81774.61 701386.7 97061.6 184546.9 38565.97 97063.12 87409.31 17062.78 48703.09 Ascorbate 5679352 3974116 11844380 2553538 2613208 7324660 3615522 7220554 2538228 761085.9 1555671 842489.7 1054769 541404.1 2729644 1733101 621686.7 1444742 692159.8 1738272 1289325 560347.9 1031486 630380.8 595647.9 738468.2 504945.8 597654.1 5542404 2829153 1180720 1566692 792081.8 1765344 181899.4 986166.7 1902436 1590592 2667116 2971115 1013680 4018336 3093418 836763.6 851982.1 1411601 1766121 1071080 1356180 467709.9 2468020 1069209 1957573 561770.2 903682.3 789661.5 443369.9 196457.5 Dehydroascorbate 104148.8 77963.16 153620.9 45305.53 53826.18 121657.1 59907.65 180974.8 88203.44 25457.36 24420.8 46033.16 34270.51 32393.1 98100.74 43405.56 33943.81 26925.21 40651 82731.16 103136.1 18475.77 50285.62 36281.23 32968.93 14186.69 15963.17 20529.54 58465.54 70275.72 27360.22 40433.27 22284.92 35642.45 19326.38 30612.13 42419.39 49157.56 71193.61 44198.17 41380.73 66710.15 57681.22 24763.6 40743.66 50786.95 39633.62 23901.3 63176.21 24705.26 297045.2 42138 49950.6 16908.39 24232.21 25732.12 4399.165 20371.14 L-gamma-Glutamyl-L-hypoglycin 152311.1 104825.8 140432.5 88463.48 65401.45 124671.4 47146.03 85459.18 248172.1 93008.1 179901.8 357320.8 110025.7 128219.5 109905.6 91224.63 129263.2 63119.31 110051.9 129660.8 128178.1 128070.8 114456.6 139116.1 134398.1 144709.2 144937.9 133241.2 93839.81 105361.4 84349.24 94969.06 45410.29 111766.4 66595.77 102135.6 241105.4 106114.8 96686.34 112758.1 256894.3 57864.55 135742.2 143543.1 120219.4 123827.8 122544.7 147613.3 122424.2 66121.76 155698.1 140984.1 135187.5 111115.1 94512.27 74877.02 101155 108352.6 S-Adenosyl-L-homocysteine 213350.8 122162.4 152410.1 165986.2 188458.5 87224.04 88368.05 95529.03 148579 88890.84 141846.4 102615.3 144264.2 125757.2 93460.13 63294.8 78521.1 52008.88 68882.09 111972.2 71418.16 125400.1 98859.62 101827.3 68911.93 92272.91 125183.5 66715.8 72348.91 93249.07 78649.31 96646.07 56071.38 85855.62 36188.35 183049 119005.6 179558.7 177499.5 55309.52 80494.99 19239.59 69599.07 75785.05 111351.5 43940.77 63722.8 132725.7 86595.64 81144.44 96260.54 123772 124988.2 68059.49 91401.65 67150.15 40047.48 58610.24 S-Adenosyl-L-methionine 44329.08 41415.09 31082.03 49073.64 10272.08 32846.07 21595.73 30163.94 44348.36 35065.24 63014.89 28811.06 47373.66 36829.98 32578.42 33492.73 48010.15 11844.84 17622.75 47106.2 49253.88 37672.65 23054.83 72274.2 52237.11 28127.98 16921.99 40846.59 27570.62 44567.54 20400.04 35456.18 19516.28 28378.08 21799.68 29796.73 54374.07 45915.16 44381.44 23478.65 31294.6 12365.82 46939 31303.6 20263.15 22196.86 28014.32 99805.66 24012.14 22565.29 60846.74 50222.55 27557.55 26958.34 28200.03 38981.19 17462.3 22375.6 Folate 26599.71 13383.36 9812.067 4653.068 6961.759 9773.921 8550.895 20454.9 14414.67 12077.17 15119.59 18961.28 21554.59 24458.19 8043.932 5531.526 5425.104 3508.547 5563.548 8013.689 6941.645 4606.461 5472.337 7351.324 2677.385 6121.619 9833.11 11174.67 9545.262 4039.043 3879.763 10797.9 8323.017 14023.3 21722.79 11275.11 18453.13 9536.624 16104.35 5216.142 11592.91 4285.67 17847.79 0 14039.43 25121.33 13197.57 26020.7 19352.26 11665.87 23943.84 10239.46 13791.11 9137.961 27693.29 10551.4 3645.28 26954.68 N-Acetylneuraminate 3845996 1119251 5413784 1957809 1824273 3493286 1569272 5567626 3149051 1645032 1042994 2222694 1448116 1162670 3297084 2269174 620227.8 5217166 5534478 4833970 6488356 817350 2051541 1904863 3477641 636719.2 965665 940398.3 5079280 3434149 1002200 4383246 1080789 1795760 2627396 1382599 1407529 1247237 1155432 3388187 2211725 3512233 2519452 1524106 1334196 3403539 2402128 1609902 3832281 1522909 8452267 1793275 6160546 969310.8 2799783 1522356 226466.7 949509.7 N-Glycoloyl-neuraminate 83360.72 54321.39 93140.84 80599.66 59566.27 108662.1 46232.06 248490 187214.1 53607.46 110440.7 69938.43 111376.9 100926.7 44260.69 39776.48 47305.16 107953.7 79207.2 48716.25 167567.4 32781.72 72629.58 101875 48751.54 36997.22 44272.2 81467.73 295302.5 45383.95 31463.89 88147.06 57876.54 47047.24 112901.5 119639.9 86803.72 100095.9 96308.38 51535.98 68863.46 58105.12 90270.91 39625.98 45925.96 60253.07 38986.62 117796.7 72352.98 36200.7 392235.1 43857.05 137906.3 61220.28 179975.8 107588.7 12127.83 79508.73 D-Glucosamine 235698.6 167561 108116.9 193371.3 188518.2 150474.9 192023.4 267031.2 352421.6 161691.6 244898.9 170597.5 230517 199408.3 93258.23 91930.5 173569.3 48967.89 103728.7 143460.5 99865.78 116207.6 124049.9 273655.2 108184.4 78633.09 102690.3 158645.9 60194.67 168655.3 86927.38 84099.94 195793.9 89071.25 92135.62 275038.3 208207.1 392523.2 304465.7 58830.71 169605.9 38467.38 90117.34 95190.56 100249.7 98105.12 86578.62 189573.2 85862.54 75170.85 153681.2 100170.1 78481.97 172802.8 220060.6 167255.6 62123.07 111457.6 1-4-beta-D-Xylan 5008706 3779220 8096432 3460050 2522478 4451074 2832689 4855146 3418797 2502412 3779880 1921274 2376619 2574998 1847492 1771270 1737167 1244808 1795134 2956097 2727072 2279291 1722141 2691729 950961.1 1112404 1169306 2021905 2716237 2971698 2169306 1586891 1201090 1779620 920952.2 2756323 2747490 2789107 4142527 1861226 2888737 1108114 2334168 1642200 1704304 1473839 1751560 3280677 2559126 1336802 2321125 2115040 3259923 1638749 3742861 2418631 499124.2 771170.9 N-Acetylornithine 1390858 524586.1 552363.2 1032760 553587.6 602550.5 557240.2 1101994 1963280 609099.8 1687902 543167.3 942347.8 727453.3 315974.9 340294.6 553775 217083.9 358787.5 610761.7 430014.2 434297.1 570536.3 646553.7 211452.8 293300.4 330847.8 665613.7 285582.9 553267.1 498647.2 354707.8 445658.7 285594.7 1127438 1281536 1023106 1599213 1152020 243927.5 723755 179021.4 392164.9 395683.4 538366 272988.3 341919 836318.7 357799 214180.8 536262.6 361438.7 861433.6 640590 675381.2 638218.9 242803 432011.8 trans-4-Hydroxy-L-proline 825029.1 550254.8 1060309 627793.1 652026.4 527590.5 510971 785522.3 1220916 1156042 1001194 1628193 1711498 618344.2 1287952 912548.8 765693.8 657726.3 1364801 1704358 1353758 841132.6 1413196 768470.3 482517.8 849922.2 592387.1 448645.5 710066.7 947691.7 620996.8 2280131 743982 818750.2 356603.7 992482.2 931768.8 838225.2 997556.2 584808.5 1349563 964206 1385750 668258.4 670520.8 1091876 854994.1 1373829 820336 793242.5 2417277 1044941 1993954 575593.8 1130844 448049 291342.6 252826.8 N-Succinyl-L-glutamate 5-semialdehyde 327341.1 245770.4 348154.2 240819.9 172123.7 309980.4 180275.5 235612.6 348067.3 244360.1 293008.4 333594.1 264114 207448.1 332193.5 296021.5 232009.3 211893.4 283669.1 374905.8 362230.5 240930.3 335277.9 277839.6 474644.3 300501.6 331074.3 242881.7 224532.2 266054.5 153093.8 315935.4 191140.4 387129 184109.6 298980.5 296368.8 289194.5 226845.5 274777.4 257309.8 230166.6 305060.2 298858 326678.4 414301.7 319591.5 285638 304194.3 255647.4 372774.1 335217.6 338574.8 231753.7 233660.3 238747.8 131014.6 230870.6 Pantothenol 6294992 5893998 2897393 5369670 8494009 2267074 1832591 5534906 18479850 9491649 13106290 9647547 16463620 14802580 2532842 2932957 15466520 895022.7 5185278 3258167 4190823 8790905 2595375 13561500 1758939 5659404 4128701 7468452 3696633 3591382 2352030 1342575 4909208 3878513 9840951 13703520 19717170 6188926 7171860 1899356 10720650 832987 2621853 2773046 3780949 1583181 2996909 10275990 4028766 2316136 2985386 4624772 1730933 11851750 11654160 14351080 3510054 11058380 Pantetheine 173950.5 244699.3 17139.1 103826.2 24706.36 21158.94 47023.11 50228.84 55865.89 75714.23 269823.3 24821.01 31854.67 50279.59 12652.25 12138.48 14182.09 9634.817 57234.79 22522.01 19639.17 27624.61 14677.02 164102.4 27509.53 19366.83 30778.99 142599.5 11748.64 11522.24 15804.69 17409.61 463341.1 25318.34 62184.98 374496.9 61760.32 210627.5 294328.5 14751.22 15121.32 11384.97 16977.42 14661.07 12674.33 22214.52 15661.8 29540.12 19093.1 20995.91 15941.36 17298.88 17757.37 474351.9 98450.47 134230.6 13268.2 130337.3 Taurine 1419740 1830231 41686910 1716082 51425800 81399780 1269080 77057610 20918290 1657058 1553958 5244024 4623372 2827388 93020760 95112870 2937957 40540420 79766690 55522280 112384900 2702251 133748600 6985180 22031630 125392100 82227240 2916752 39847300 3322046 2208223 53162990 1422629 44421340 2654231 1028048 5512568 1048001 2533396 3149522 7121966 10042980 36173780 2231957 63953110 40831880 57547340 2520965 4762560 1873743 8091240 14625470 75593660 818896.3 5149260 1662520 2591940 911526.9 3-Sulfino-L-alanine 191954.5 621945.3 1233779 161021.1 794793.3 1122283 115253.7 485717.3 516052.6 154201.6 175953.1 197896.5 180629.8 186299.9 871042.8 1071936 231084.9 387714.2 584426.2 660484.8 921885.5 242620.5 828227 186647 620551.5 1474613 903387 199133.4 188652.3 184753.9 96199.96 1299236 115609.6 1261391 46954.32 148095.9 224455.3 149638.9 96318.27 679570.7 155270.7 437708 833307.3 197623.8 823036.5 963781.8 1172888 240699.8 368635.1 111001.3 516954.8 590378.8 1073632 149115.6 192133.4 137979.5 148260.2 135346.6 L-Selenomethionine 57609.31 39837.25 55704.36 38241.65 21511.5 90795.25 38820.98 64962.19 63143.88 14920.63 13173.84 25499.05 18297.93 19027.73 65126.62 61512.74 19916.37 43628 49786.03 64669.33 116592.9 20646.07 103916.5 15865.15 70985.77 62826.22 61505.58 15785.34 26222.07 16993.53 15289.39 89942.06 14524.34 67880.98 12664.84 26124.91 18382.96 24048.15 29065.33 28351.16 17524.87 32260.05 84995.34 12663.94 34095.04 72426.38 67062.64 6897.597 34904.57 13294.51 66139.84 31038.62 121392.5 10682.47 21256.25 6104.102 16511.33 23225.27 L-Cysteate 503580.3 430166 273314.5 499259.3 273204.5 361261.3 300027.9 539251.2 491017.9 210757.5 266055.5 235370 234567.4 234340 333049.8 317349.1 180951.6 258082.8 398201 242868.2 327604.2 199044 309416 216064.9 337014.8 190809.4 152123.3 391870.8 196812.7 245431.1 231111.1 382209.7 219255.2 239204.4 327806.7 371603 289648.8 369075.2 463358.3 377204.3 244943.8 200319.7 582820.9 328832.6 224080.3 317964 321894.4 379374.4 359522.4 221706.1 734592.3 429838.3 343355.4 264780 425451 161900 140321.1 318020.7 5-Hydroxyindoleacetate 15519680 13925570 16220210 5736820 6315466 12572810 3651163 5416052 4494556 479593 728051.9 1100866 1183228 790040.9 7549562 4899068 1262056 1671310 1408254 3174023 2469111 808834.5 8589341 633465.7 1489765 6623936 4715546 319029.9 3082300 2463686 294575.3 2960657 254294.9 4433940 319779.1 412848.8 7472602 827890.2 391168.4 1532632 1314005 2396856 3600981 1007259 2611815 3063071 5140857 687065.9 1818027 1140127 731675.8 8735221 3711088 503797.4 531619.9 309136.1 935117.5 284394.5 kynurenine 84303.05 54699.48 22817.43 77265.71 25693.58 39652.73 41930.98 39082.4 87183.22 50001.55 114694.8 42508.31 60830.8 114569.2 15712.29 15493.18 63709.2 24326.99 38065.24 34325.55 36210.04 24298.36 33546.51 134570.8 65821.01 13960.15 54489.71 78124.96 15044.6 35858.52 35735.98 20355.74 109083.4 29223.14 93744.19 119005 47815.93 103896.5 70516.38 35908.16 93322.88 13549.75 70693.28 23444.88 22557.45 23526.45 16170.08 114241.2 21378.28 41534.04 19698.64 36816.07 22852.74 97913.98 121923.8 125234 20442.16 128068.2 quinolinic acid 88461.27 183091.8 1515168 46554.56 3289594 2855771 23259.97 4079895 2953425 51880.32 57610.88 178655.6 182012.9 64323.43 1923334 3462041 55523.22 2395036 5013990 1819841 5120782 41094.61 3452328 136380.3 3003403 6513688 4524398 47993.1 215687.6 75049.34 42217.97 3264111 44297.34 6178016 56406.42 56035.59 144620.7 53613.54 64964.09 1328684 160122 1218516 3370108 46533.92 3905832 2997208 3783070 81394.37 816017.7 52834.9 3162233 1513101 5212608 48091.07 106636.5 29908.02 83940.97 29637.46 Picolinic acid 40003550 31165920 11844960 31310870 16800070 10161910 13970110 27318740 36778670 23440110 40486660 20958180 30152070 31540800 7935534 8537931 31153630 4250534 15568220 8988928 10296030 18599430 10110730 39735860 7539376 14963930 11393000 25519690 8430117 11876800 10033200 6613970 13267380 9693453 15963880 42390440 34689830 44486950 35916140 6739928 24417030 2664106 11511660 11190040 11059040 6634618 9260941 28964820 8197336 7704800 7871050 12469190 6237006 34660700 38331280 26508890 7506660 18545110 g-Oxalo-crotonate 507378.5 319392.1 871415.1 269444.1 214447.8 573999.8 335303.6 605094.3 337055.1 572475.2 810939.5 244791 406359.5 550010.5 229158.3 167068.4 231981.3 132127.8 197215.4 239672.5 302562.2 120621 115866.8 634246.9 78588.04 87897.32 83059.12 444800.1 480246.5 420842.1 320265.4 174992.4 380558.5 153982.7 373961 282552.5 337360.5 405708.5 487281.6 264058.8 324429.1 336093.6 263913.6 89440.03 106482.4 163831.8 176188.6 235774.3 177847.8 130126.3 267354.4 195868.4 215448.4 393804.3 575994.2 382406.3 130468.2 409136.3 2-Aminomuconate 0 0 219744.3 0 96290.25 173290.8 58193.2 0 0 0 0 0 0 0 181815.2 104306.5 0 148531 0 287287.4 174460.8 64350.76 155423.6 57193.79 101137.8 75993.74 239965.7 49254.18 191352.7 204210.1 79408.66 226489.8 0 88661.23 0 56778.57 0 63136.18 0 161840.8 0 222884.6 0 119976.9 162938.4 178119.5 178876 0 184321.7 58445 657046.2 145546.1 200027.9 0 0 0 0 0 Serotonin 87017.79 45025.43 61139.79 94711.49 88074.07 52129.19 38037.84 107697.9 194886.8 411528.6 199648 418129.2 688858.1 297422.2 142719.8 175423.4 196254.7 146640.5 342438.6 323805.3 172783.1 322174.2 196124.9 361236.1 142138.9 125900.4 139992 192829.5 97927.15 226198.6 201158.1 145483.9 192872.1 152798.6 454632.9 243874.5 203873 104907.5 133726 106717.7 332799.9 95600.74 252695.1 302349.6 178513.6 129026.9 128193.3 667394.8 221224.4 238923.4 70543.41 264555.4 284657.3 229873.3 579082.9 248486.9 60618.84 287837.3 3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione 1838662 1161500 1091809 887007.3 713139 815922.2 304090.9 700784 1213098 844292.4 2439680 1420174 1317947 1322555 1111668 1297766 1444654 785567.5 740044.8 1095458 859838.6 683108.6 1093564 1412559 1302997 1599495 956791.2 2531894 684299.9 926957.8 477583.6 788666.8 583811.9 1601869 2158525 5373042 1688151 1591793 1077892 856157.3 691869.4 297293.9 1007883 733065.1 695367.9 1227548 847589.8 834404.9 656011.9 793455 1801453 1056856 989315.2 2339755 3340269 4276314 775761.6 2142492 Sphingosine 1-phosphate 39557.14 41744.35 25396.34 20082.47 28514.44 70553.12 63733.89 46799.86 84597.37 57959.64 77008.49 126017.1 84830.34 80104.28 39961.11 54550.39 125170.7 22483.52 60804.48 62161.55 26368.81 69697.84 36783.75 84060.99 82247.93 68802.98 89686.62 52378.08 39942.75 63223.36 85604.95 76183.81 55586.95 59583.61 215892.5 31065.14 121293.5 42612.18 47106.86 42292.57 308450.2 49219.59 69122.75 26047.83 59610.66 44491.52 45261.74 75932.93 39229.81 55519.73 84380.4 46541.22 37208.89 48818.58 143874.4 91833.72 77478.54 202312.2 Sphinganine 1-phosphate 166130.8 107527.6 69596.93 71312.07 120359.8 243234.9 103098.6 152953.4 304811.5 261246.8 439855 423968.2 368465.2 417492.8 196691.2 393277.4 557296.1 148305.9 233909.7 323759.8 131305.1 275460.4 201043.8 412323.5 621295.4 527432.7 657615.1 266999.8 117642 264222.3 266854 295371.3 149606.1 298039.7 1165814 153774.1 546972.2 263406.1 177728.7 166022.2 1121653 255053.7 336168.3 114358.7 272452.4 290447.1 254549.6 297562.8 250557.8 332697.8 409938 270029.3 201019.6 120964.7 634252.6 414341.6 291866.3 998758 Butanoic acid 120386200 38532110 8522946 164678700 39158640 1468990 440544.8 115344700 73239480 49383900 99686910 18441810 39344140 67157510 3620416 4951990 63865740 7654864 17246920 41488050 51035500 77048650 21771840 67259820 6525490 3835372 3956576 6459182 32772750 58246540 24633660 32486730 21030650 15997570 51395460 82810560 81471160 114434600 86896700 21218650 75640980 1784064 44759920 17775740 2833741 15166020 11293740 49351790 45196150 32382570 16561260 35230980 23556610 12551220 105313100 41993950 2375774 100847700 Pentanoate (valerate) 7684710 3172423 1218642 7820108 2486879 869669.7 529966.8 4786834 5620130 5558896 6861788 4319576 9345784 5484668 682202.6 1143106 2843680 1162978 4699356 2302468 2847926 4061129 1589076 7769282 972720.6 964374.8 1113654 2443660 2297180 5759694 2885241 1937789 1606688 2876054 7269430 6503796 6393698 6739200 7513496 2417479 6350968 171327 3762346 2064097 1192426 992712.1 1163426 7329134 3738141 2789997 2420669 3756317 1559855 1017017 6083910 4488450 432089.8 10026460 Hexanoic acid (caproate) 2995407 927648 823976.5 2154779 767449.5 611074 306327.9 1403223 1562681 1719886 2773950 1318139 1596852 1307418 931466.1 406874.1 1889283 585218.6 1021308 755053.3 1172372 908408.7 818572 1783418 632399.8 604620.3 504748.2 1269634 1710808 880470.6 507590.1 1291680 343132 730390.1 2246426 2623015 925984.8 2656179 1964365 581332.3 1847606 187985.8 1037690 688371.4 437703.2 784102.7 599720.2 1828670 1171170 1334607 1904459 800194.7 729906.4 534942.2 1809902 1531756 264159.8 1734480 Heptanoic acid 1346914 255507 621083.4 688386.4 309130.1 584094.6 253999.9 642938.3 1249689 862476.8 840827.9 769747.8 582531 610094.8 914202.1 443517.6 782368.3 316453.2 780847 555233.8 840458.3 516490.4 610857.2 784747 863531 586063.5 526503 740416.6 745180.2 795057 310068.7 1177299 155756.7 488377 599227.9 686970.6 479096.7 1158504 662766.5 453515.1 696008 205107.6 414251.9 529543.3 460167.2 543816.4 429790.7 600554.3 870230.8 871522.8 694474.6 791645.1 664878.9 237275.2 497092.6 560951.9 210380.5 338552.7 Octanoic acid (caprylate) 1547516 554124.9 713497.8 793510.8 495615.8 926519.2 356390.8 870872.6 1004851 1250984 666712.4 1520655 667711.7 877598.1 1125860 580816.7 1520773 413841.8 954774.9 879844.2 994161.9 875711.1 812261.2 1124504 1180720 1850248 866149.2 681782.6 925930.4 849938.2 299421.3 1138078 195952.1 1059928 1097254 689309.3 665000.9 1066602 584668.1 707551.8 1240711 358585.5 846179.7 614541.4 609256.5 888842.2 767697.1 960499.4 891839.6 932589.9 1388556 940224.8 835620.3 337139 844615.5 1018136 460400.5 528377.4 Nonanoic acid (pelargonate) 2369494 947378.7 1244006 1705863 963551.2 1203556 632580.8 1628777 2467206 1930071 2280395 1335756 1178763 1206934 2228162 1070372 2996175 822825.2 2073260 1239151 1940158 1431962 1219388 1671208 2211638 1899888 1204069 1649721 1805566 1709994 779265.4 2148023 391838.7 1421514 2949721 1860665 1047418 3040210 1215257 1082718 1364706 709899.2 1381266 1821438 1605809 1659512 1131598 1292450 1837434 2061400 1089312 1912228 1590015 671212.6 1583936 1995875 839176.9 1316195 Decanoic acid (caprate) 308612.9 100939.2 168303.8 203478 96192.07 115679.5 67497.97 162360.3 226957.5 292775.2 236680.7 179257.5 135063.1 129341.6 211243.2 100394.1 286881.1 91333.91 143007.4 109721.4 230688.4 155345.3 156361.2 130241.6 155671.7 137462.6 121350.8 155153 345736.5 173079.8 99587.48 243490.2 56550.74 86275.27 345991.5 188221 64587.21 266153.2 157225.8 140659.4 173368.8 78117.84 189576.4 222197.6 101624 147053.5 142447.1 157560.3 182827.9 230607.3 184511.4 229768.8 173315.2 61169.31 172745.5 175031 68362.37 251706 Dodecanoic acid 298240.9 106727.2 181813.9 243912.8 136436.7 162617.1 84621.66 275474.7 292959.4 281748.4 538933.8 207749.5 171284.4 165768.8 150226.8 117351.3 199064.5 88429.6 141403.1 112140.4 149324.3 156636.9 142436.5 199572.2 142943.5 166604.8 158813.5 249361.6 540731.8 168820.5 116087.8 174161.5 77685.41 131891.2 360003.8 210379.5 130837.6 251740.8 182467.8 127568 203264.4 59338.88 143450.5 163239.4 118589.4 131439.6 144796.3 176802.8 169352.7 188091.2 176678.9 160243.4 122417.6 97914.66 148989.9 238469.4 105335.5 236132.8 Tetradecanoic acid 1593548 473708.2 2077190 1453937 932883.4 1226296 610606.6 2123056 2412605 2272464 1555581 2254200 1308156 2145414 1302307 1108204 1517317 970055.6 1048956 772507.5 1188182 952199.3 1159741 1357558 1269552 704187.2 788869.9 2394245 7341358 1006043 687034.6 1026583 653951.4 934361.2 4489886 1285733 1235751 1774938 1551120 1033664 1240061 539065.8 1538951 1382419 895723 1136953 772655.5 1186537 1126919 1014995 1592482 1078856 1605055 900164 943184.5 2218330 587334 2637848 Hexadecanoic acid 32637670 7319858 38654760 26100990 12967060 23846140 10342280 47825970 34285550 22450270 26015330 35211380 23098820 23006110 32757100 18701910 18208090 27984900 17297350 13373070 21404770 7948096 18128390 20149220 25748680 12148990 11997190 19171410 66691240 13610960 12873090 18991190 11933460 17173070 72731740 24561080 16186390 28799760 32137140 16317280 21071940 21029840 25305410 24489160 12150870 21317610 11946200 15034390 26113200 15750630 24054470 17119100 36576600 16594170 17537350 29477330 10979650 62904380 Octadecanoic acid 34944250 14511080 40213050 48415460 16915740 28965370 8683168 82506190 65276360 34819580 36793170 41420280 34730360 26963060 38837500 24094810 19690490 32301030 27298910 19150130 27409070 15331410 21853730 36561350 35014370 12941750 12895820 22582080 60525200 24602380 15669180 13840260 17243010 33139930 245225700 58380380 28570200 70441990 47847310 31888110 39040890 11724660 52732280 37594610 18781940 27688660 21065810 32378240 43033980 32890050 49023150 23144980 34594200 15542840 29854430 50702000 7681588 110851200 Tetradecenoic acid 149689.5 45672.86 85898.03 100030.9 42594.94 71927.76 35900.94 147268.1 95192.54 86384.02 101979.4 105032.9 85191.1 85568.16 39917.36 51536.45 69026.42 36440.57 47772.59 36635.17 37838.52 43665.17 35578.06 76157.74 61026.88 49325.62 66570.91 108340.7 667183.7 39789.49 25498.02 30143.03 40296.83 51954 393258.8 96191.3 70015.62 133231.7 89476.27 44842.06 77925.05 10753.75 43561.17 56317.95 64145 33047.9 43841.54 77287.47 38170.43 31969.71 57528.42 40248.9 56643.3 48488.68 67765.91 106918.2 73402.27 383185.8 Hexadecenoic acid 4299630 1448936 9114301 3294086 2092335 4899226 1456860 14462770 6059238 5531518 3836944 10144860 5243800 4791720 5147444 6798378 3107971 3126090 4172208 3271269 4196409 2925837 4455540 5311758 3947733 3668016 3960407 4770670 61736410 2668815 1538290 5429694 2001232 4127798 7010418 2778818 4190077 4018458 4256430 4183995 4294598 2238660 4589650 6337440 4270991 5004878 3696828 3618299 5321950 4363559 6143118 3751157 7086680 3458615 3219174 6330054 3910502 6665160 Octadecenoic acid 35225730 11725600 61637800 36501760 16711440 34661970 13006720 61450480 39224260 38772110 36297010 51650600 34707930 29950780 55150460 40053010 27178720 50306660 37460780 29066050 40636250 16011500 43567150 30597660 40750550 24596720 23380770 30469530 177229800 34531860 22568230 37997750 13275360 32205450 99738180 23725880 23226790 38972230 36652550 36826530 29923610 27996520 47100320 59739920 28853520 48470940 27158760 19157350 58916000 32040240 62078630 37510160 70528900 18147200 23018310 42080690 24318400 73183990 Linoleate 54197520 24733720 118931300 53145620 32316060 81416090 30049530 91577860 59766280 82621700 56749520 78752060 58534220 54498160 135232800 102053900 47625130 80597180 56031700 77145770 87193080 34036990 110783100 32918770 73596840 61995870 53256460 59513180 201082400 66105610 50198320 75813300 18119200 70317480 17060710 34393220 35366480 61207740 62589040 102666000 46399530 77321830 96728790 94686040 63213320 86053940 76241300 31022920 128754200 76951500 109406200 92572700 137680600 35246930 24845000 56175090 34893520 21379100 Octadecatrienoic acid 8083820 2685152 15979480 5316866 3073671 6954184 2612079 9540184 6315446 9345825 7066150 9242981 6901138 5624258 16554810 13338060 5660704 8749087 11250750 15612590 15063340 5378110 18371240 3150917 9164129 7341946 7381482 6295614 28219760 9018852 5954512 10592820 1492058 8489805 611384.1 2974260 3477015 4142107 5351222 13625280 4808556 7888414 14647640 16289140 9938440 11524150 12905520 2627386 16600640 7308126 16840930 12183720 26107580 3017599 1976997 5564366 3395842 1665316 Eicosatetraenoic acid 12458010 6913430 18484000 12675880 9404561 20088220 4836226 49947180 15125230 14384540 6312106 14888230 9471435 12571230 18404540 24066770 13343610 11083370 20045980 17430620 16313020 9370953 17637790 8565461 20842540 24742000 26667720 19243310 33969490 18103310 5987828 17888310 7390800 22385810 16335560 6151216 16762610 7454416 7559616 23349420 16299360 7540518 24052220 17770370 20902490 19556380 22696460 5089930 40472560 14847890 36519520 19821200 25552460 7997620 12684550 13890380 26433150 24119410 Eicosapentaenoic acid 5621846 3283964 12890390 4861602 3512912 6935360 2936159 10404610 3786869 5331514 4828422 5173222 5519320 2832472 7059728 9634853 3790914 4573193 6571218 8488018 7158290 4758928 9966719 2333645 4533596 7566412 6891784 5146824 8629172 5067348 2972418 8440609 1412575 6000142 2128318 1824430 4133028 2587500 2760200 8285602 5017978 3388789 7335454 8933556 7094228 6715124 8043878 2120954 9064688 4961466 11912040 7941578 18392970 2253702 1341195 2578209 4321580 2316256 Docosahexaenoic acid 5833230 2894138 12937630 6647470 4504610 9208344 3286494 16236600 6457678 6645928 5425232 9335191 7885698 6227072 10950520 19595830 6231766 7571702 12688610 11877050 10563390 7704262 11798550 2676530 13581180 13814860 15723060 9323275 24612700 7823312 3364832 14275150 3519044 11237180 10466250 3722046 7953998 4436528 3963955 10897460 6408370 4707270 12851270 11281370 13663600 11654650 12899010 3501723 20407990 8797528 20109190 10553110 20719790 4017441 4949159 6642644 13377490 6766926 Dodecanedioic acid 28783470 20266740 9304341 11300320 11004380 9145073 6910256 18218850 12655710 26951020 20644290 16247590 12753100 8639095 18695000 17543940 7634622 5221304 21395310 24601450 23793550 29695020 15352280 8656134 18020350 15225200 13724600 4808252 7028384 23876210 10164100 26677920 7006936 15539780 369961.5 15957350 19404650 18152630 13013880 9526579 12745860 7649214 17693510 12668120 15896960 11472870 12633440 12058210 24002130 17251600 18979350 30974640 19184980 14139270 10641480 3527736 4502630 933201 (8Z-11Z-14Z)-Icosatrienoic acid 2563283 916307.8 2967264 2801726 1818730 2132033 862170.2 9596723 3392402 4255467 2755745 4771784 2859306 2951058 3735012 5622682 3371082 2960330 4821518 4911614 4203466 6393280 5772056 1643634 5364146 4468094 5925718 6142058 5597926 3650072 1061253 6589840 2639819 4084916 7326340 2019246 3625828 2860828 1949217 4996006 3737641 1879620 7463742 5225054 6879976 4485308 3581897 0 10254570 6119014 18078210 6023006 7779702 3408021 4337346 5710664 7597186 9011951 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid 3079580 1040879 2040027 1059277 1168363 2060099 640280.4 4249038 2002094 1739143 1151827 2645462 2748502 2726319 3740478 1917259 2336091 3379528 4748204 1419319 1527102 1145572 927673.3 6087374 6338064 2618478 5262822 9039253 2121269 1119969 1257900 1122533 1831949 5423640 34361150 1901241 6935536 2515602 735451.7 4887624 2527113 909480.2 3097268 4527360 2600376 1286865 3192162 2749284 2472031 1442340 3957203 4113772 1493456 2278896 3344564 9050333 5346844 63853830 Biliverdin 4004.871 27011.66 31694.19 34897.99 5906.289 16956.97 4239.553 3964.128 8169.507 12406.16 7666.912 29960.4 28478.53 18849.96 71949.12 36119.47 50100.26 15104.76 47076.36 54331.06 97252.02 20224.79 31141.28 35909.69 88245.62 31045.62 52955.42 7096.412 26447.17 33305.55 17119.76 41814.87 4099.333 42508.24 25555.66 2121.3 34269.57 9564.149 8965.903 18644.91 58000.48 11081.28 70202.88 77089.95 66872.99 39975.57 81558.97 33363.33 67051.81 24945.8 35727.74 63320.31 36384.45 10390.35 46021.98 34382.06 36252.94 8060.489 Bilirubin 17482.67 32241.77 49879.39 33079.61 22542.65 85865.47 17307.03 29757.93 35977.02 14795.43 16856.13 53291.88 9682.272 46335.83 84084.96 160454.1 76405.68 64288.37 41155.8 59531.3 61882.16 57250.89 107835.5 49156.8 206977.1 170456 149228.8 21773.51 36606.07 21745.11 19455.22 39320.9 13324.54 178252.3 108032.1 13951.94 183979.3 9474.801 8201.692 37920.34 61910.94 18778.39 84920.09 48065.6 185088 97957.72 162837.1 45165.73 15099.21 10858.91 34331.43 30814.73 33121.82 25695.35 88716.52 51103.9 116049.3 52477.06 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name CmpdID parent medRt L-asparagine C00152 131.045 0.635979 L-aspartate C00049 132.029 0.6015977 L-glutamine C00064 145.0607 0.6421378 L-phenylalanine C00079 164.0706 0.6886197 L-serine C00065 104.0339 0.667611 L-threonine C00188 118.0498 0.649042 L-tyrosine C00082 180.0657 0.679247 L-valine C00183 116.0703 0.6821703 Adenine C00147 134.0459 0.6849527 GMP C00144 362.0541 0.592276 Guanosine C00387 282.0842 0.6790123 dCMP C00239 306.0489 0.6023492 dTMP C00364 321.0488 0.6529 Thymidine C00214 241.0827 0.6756873 Thymine C00178 125.0343 0.6730593 UMP C00105 323.0286 0.5892857 Uracil C00106 111.0186 0.6628574 Inosine C00294 267.0734 1.043031 Hypoxanthine C00262 135.0298 0.6689988 Xanthine C00385 151.0252 0.6796213 4-Pyridoxate C00847 182.0451 0.6787532 Phosphate C00009 96.96825 0.6064633 D-Glucose C00031 179.0555 0.649956 D-Glucose 6/1-phosphate/Fructose 6-phosphate C02965 259.0227 0.586938 2/3-Phospho-D-glycerate C00631 184.9841 0.5628114 Phosphoenolpyruvate C00074 166.9743 0.5567014 Pyruvate C00022 87.00734 0.6270885 Lactate C01432 89.02294 0.6152927 Maltose C00208 341.1092 0.6531075 Maltotriose C01835 503.1622 0.6536471 Mannitol C00392 181.0702 0.6543745 D-Ribose C00121 149.0445 0.6603161 D-Rhamnose C01684 163.0604 0.5996358 D-Arabitol C01904 151.0603 0.6651158 Citrate C00158 191.019 0.5928623 2-Oxoglutarate C00026 145.0133 0.5664136 2-Oxoglutaramate C00940 144.0292 0.5966457 Succinate C00042 117.018 0.5730255 Fumarate C00122 115.0023 0.5913377 Malate C00149 133.0131 0.5677598 2-Hydroxyglutarate/Citramalate C02630 147.0288 0.5706391 D-Glucono-1-5-lactone 6-phosphate C01236 257.006 0.5670267 D-Erythrose 4-phosphate C00279 199.0002 0.5703313 Sedoheptulose 1-phosphate C06222 289.0352 0.6111611 alpha-D-Ribose 1-phosphate C00620 229.0117 0.5953124 Ascorbate C00072 175.024 0.606072 Dehydroascorbate C05422 173.0082 0.6146635 L-gamma-Glutamyl-L-hypoglycin C08280 269.1142 0.667133 S-Adenosyl-L-homocysteine C00021 383.1185 0.6663207 S-Adenosyl-L-methionine C00019 397.1336 0.6674804 Folate C00504 440.1381 0.6127623 N-Acetylneuraminate C00270 308.0992 0.5986648 N-Glycoloyl-neuraminate C03410 324.0937 0.595803 D-Glucosamine C00329 178.0713 0.651418 1-4-beta-D-Xylan C02352 131.0338 0.6695543 N-Acetylornithine C00437 173.0923 0.6677071 trans-4-Hydroxy-L-proline C01157 130.0498 0.6400426 N-Succinyl-L-glutamate 5-semialdehyde C05932 230.0668 0.6059665 Pantothenol C00864 218.103 0.6733698 Pantetheine C00831 277.1214 1.737809 Taurine C00245 124.0061 0.6424154 3-Sulfino-L-alanine C00606 152.0012 0.6031327 L-Selenomethionine C05335 195.9912 0.5615981 L-Cysteate C00506 167.9964 0.5899805 5-Hydroxyindoleacetate C05635 190.0505 0.6786334 kynurenine C00328 207.077 0.5628039 quinolinic acid C03722 166.0158 0.639565 Picolinic acid C10164 122.0235 0.6767745 g-Oxalo-crotonate C03453 157.0133 0.6262858 2-Aminomuconate C02220 156.0293 0.5887644 Serotonin C00780 175.0906 0.6461855 3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione C04287 159.029 0.6237332 Sphingosine 1-phosphate C06124 378.2374 1.806366 Sphinganine 1-phosphate C01120 380.2528 1.796768 Butanoic acid C00246 87.04362 0.7192428 Pentanoate (valerate) C00803 101.0594 1.083738 Hexanoic acid (caproate) C01585 115.0752 1.784748 Heptanoic acid C17714 129.0908 1.926777 Octanoic acid (caprylate) C06423 143.1065 2.037958 Nonanoic acid (pelargonate) C01601 157.1223 2.127607 Decanoic acid (caprate) C01571 171.1381 2.206327 Dodecanoic acid C02679 199.1698 2.387067 Tetradecanoic acid C06424 227.2012 2.652621 Hexadecanoic acid C00249 255.2328 3.054708 Octadecanoic acid C01530 283.2642 3.683814 Tetradecenoic acid C08322 225.1856 2.441248 Hexadecenoic acid C08362 253.2171 2.694417 Octadecenoic acid C00712 281.2484 3.103181 Linoleate C01595 279.2327 2.753541 Octadecatrienoic acid C06427 277.2173 2.52716 Eicosatetraenoic acid C00219 303.2329 2.64628 Eicosapentaenoic acid C06428 301.2172 2.462629 Docosahexaenoic acid C06429 327.2332 2.54261 Dodecanedioic acid C02678 229.1444 1.803012 (8Z-11Z-14Z)-Icosatrienoic acid C03242 305.2486 2.829586 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid C16513 329.2487 2.76089 Biliverdin C00500 581.2428 1.755987 Bilirubin C00486 583.2585 1.74358 METABOLITES_END #END