#METABOLOMICS WORKBENCH micaelaroy_20211228_055119_mwtab.txt DATATRACK_ID:3016 STUDY_ID:ST002040 ANALYSIS_ID:AN003320 PROJECT_ID:PR001288 VERSION 1 CREATED_ON January 3, 2022, 8:07 am #PROJECT PR:PROJECT_TITLE Irradiation causes alterations of polyamine, purine and sulfur metabolism in red PR:PROJECT_TITLE blood cells and multiple organs PR:PROJECT_SUMMARY Investigating the metabolic effects of radiation is critical to understand the PR:PROJECT_SUMMARY impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic PR:PROJECT_SUMMARY stem cell transplantation in the clinic or in laboratory studies), space travel, PR:PROJECT_SUMMARY and exposure to environmental radiation. In patients undergoing hemopoietic stem PR:PROJECT_SUMMARY cell transplantation, iron overload is a common risk factor for poor outcomes. PR:PROJECT_SUMMARY Previous studies assert that both irradiation and iron independently modulate PR:PROJECT_SUMMARY tryptophan and indole metabolism of the microbiome, which may in turn impact PR:PROJECT_SUMMARY host immune response. However, no studies have interrogated the multi-organ PR:PROJECT_SUMMARY effects of these treatments concurrently. Herein, we use a model that PR:PROJECT_SUMMARY recapitulate transfusional iron overload, a condition often observed in PR:PROJECT_SUMMARY chronically transfused patients with thalassemia, sickle cell disease, or PR:PROJECT_SUMMARY myelodysplastic syndrome. We applied an omics approach to investigate the impact PR:PROJECT_SUMMARY of both iron load and irradiation on the host metabolome. Our results revealed PR:PROJECT_SUMMARY dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen, PR:PROJECT_SUMMARY and liver energy and redox metabolism. Increases in polyamines and purine PR:PROJECT_SUMMARY salvage metabolites were observed in organs with high oxygen consumption PR:PROJECT_SUMMARY including the heart, kidney, and brain. Irradiation also impacted the metabolism PR:PROJECT_SUMMARY of the duodenum, colon, and stool, suggesting a potential effect on the PR:PROJECT_SUMMARY microbiome. Iron infusion affected the respose to radiation in the organs and PR:PROJECT_SUMMARY blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism, PR:PROJECT_SUMMARY and affected glucose, sulfur (especially methionine and glutathione systems) and PR:PROJECT_SUMMARY tryptophan metabolism in the liver, stool, and brain. Together, the results PR:PROJECT_SUMMARY suggest that radiation impacts metabolism on a multi-organ level with a PR:PROJECT_SUMMARY significant interaction of host iron status. PR:INSTITUTE University of Colorado Anschutz School of Medicine PR:LAST_NAME Roy PR:FIRST_NAME Micaela PR:ADDRESS 1635 Aurora Ct, Aurora, CO, 80045, USA PR:EMAIL micaela.roy@cuanschutz.edu PR:PHONE 303-724-3339 #STUDY ST:STUDY_TITLE Irradiation causes alterations of polyamine, purine and sulfur metabolism in red ST:STUDY_TITLE blood cells and multiple organs (Colon) ST:STUDY_SUMMARY Investigating the metabolic effects of radiation is critical to understand the ST:STUDY_SUMMARY impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic ST:STUDY_SUMMARY stem cell transplantation in the clinic or in laboratory studies), space travel, ST:STUDY_SUMMARY and exposure to environmental radiation. In patients undergoing hemopoietic stem ST:STUDY_SUMMARY cell transplantation, iron overload is a common risk factor for poor outcomes. ST:STUDY_SUMMARY Previous studies assert that both irradiation and iron independently modulate ST:STUDY_SUMMARY tryptophan and indole metabolism of the microbiome, which may in turn impact ST:STUDY_SUMMARY host immune response. However, no studies have interrogated the multi-organ ST:STUDY_SUMMARY effects of these treatments concurrently. Herein, we use a model that ST:STUDY_SUMMARY recapitulate transfusional iron overload, a condition often observed in ST:STUDY_SUMMARY chronically transfused patients with thalassemia, sickle cell disease, or ST:STUDY_SUMMARY myelodysplastic syndrome. We applied an omics approach to investigate the impact ST:STUDY_SUMMARY of both iron load and irradiation on the host metabolome. Our results revealed ST:STUDY_SUMMARY dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen, ST:STUDY_SUMMARY and liver energy and redox metabolism. Increases in polyamines and purine ST:STUDY_SUMMARY salvage metabolites were observed in organs with high oxygen consumption ST:STUDY_SUMMARY including the heart, kidney, and brain. Irradiation also impacted the metabolism ST:STUDY_SUMMARY of the duodenum, colon, and stool, suggesting a potential effect on the ST:STUDY_SUMMARY microbiome. Iron infusion affected the respose to radiation in the organs and ST:STUDY_SUMMARY blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism, ST:STUDY_SUMMARY and affected glucose, sulfur (especially methionine and glutathione systems) and ST:STUDY_SUMMARY tryptophan metabolism in the liver, stool, and brain. Together, the results ST:STUDY_SUMMARY suggest that radiation impacts metabolism on a multi-organ level with a ST:STUDY_SUMMARY significant interaction of host iron status. ST:INSTITUTE University of Colorado Anschutz School of Medicine ST:LAST_NAME Roy ST:FIRST_NAME Micaela ST:ADDRESS 1635 Aurora Ct, Aurora, CO, 80045, USA ST:EMAIL micaela.roy@cuanschutz.edu ST:PHONE 303-724-3339 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 1 Condition:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM8-1 SUBJECT_SAMPLE_FACTORS - 2 Condition:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM8-2 SUBJECT_SAMPLE_FACTORS - 3 Condition:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM8-3 SUBJECT_SAMPLE_FACTORS - 4 Condition:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM8-4 SUBJECT_SAMPLE_FACTORS - 6 Condition:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM8-5 SUBJECT_SAMPLE_FACTORS - 7 Condition:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM8-6 SUBJECT_SAMPLE_FACTORS - 8 Condition:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM8-7 SUBJECT_SAMPLE_FACTORS - 9 Condition:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM8-8 SUBJECT_SAMPLE_FACTORS - 10 Condition:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM8-9 SUBJECT_SAMPLE_FACTORS - 11 Condition:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM8-10 SUBJECT_SAMPLE_FACTORS - 13 Condition:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM8-11 SUBJECT_SAMPLE_FACTORS - 14 Condition:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM8-12 SUBJECT_SAMPLE_FACTORS - 15 Condition:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM8-13 SUBJECT_SAMPLE_FACTORS - 16 Condition:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM8-14 SUBJECT_SAMPLE_FACTORS - 17 Condition:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM8-15 SUBJECT_SAMPLE_FACTORS - 18 Condition:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM8-16 SUBJECT_SAMPLE_FACTORS - 19 Condition:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM8-17 SUBJECT_SAMPLE_FACTORS - 20 Condition:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM8-18 SUBJECT_SAMPLE_FACTORS - 21 Condition:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM8-19 SUBJECT_SAMPLE_FACTORS - 22 Condition:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM8-20 SUBJECT_SAMPLE_FACTORS - 23 Condition:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM8-21 SUBJECT_SAMPLE_FACTORS - 24 Condition:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM8-22 SUBJECT_SAMPLE_FACTORS - 25 Condition:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM8-23 SUBJECT_SAMPLE_FACTORS - 26 Condition:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM8-24 SUBJECT_SAMPLE_FACTORS - 27 Condition:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM8-25 SUBJECT_SAMPLE_FACTORS - 28 Condition:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM8-26 SUBJECT_SAMPLE_FACTORS - 29 Condition:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM8-27 SUBJECT_SAMPLE_FACTORS - 31 Condition:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM8-28 SUBJECT_SAMPLE_FACTORS - 32 Condition:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM8-29 SUBJECT_SAMPLE_FACTORS - 33 Condition:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM8-30 SUBJECT_SAMPLE_FACTORS - 34 Condition:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM8-31 SUBJECT_SAMPLE_FACTORS - 35 Condition:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM8-32 SUBJECT_SAMPLE_FACTORS - 36 Condition:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM8-33 SUBJECT_SAMPLE_FACTORS - 37 Condition:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM8-34 SUBJECT_SAMPLE_FACTORS - 38 Condition:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM8-35 SUBJECT_SAMPLE_FACTORS - 39 Condition:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM8-36 SUBJECT_SAMPLE_FACTORS - 40 Condition:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM8-37 SUBJECT_SAMPLE_FACTORS - 41 Condition:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM8-38 SUBJECT_SAMPLE_FACTORS - 42 Condition:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM8-39 SUBJECT_SAMPLE_FACTORS - 43 Condition:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM8-40 SUBJECT_SAMPLE_FACTORS - 44 Condition:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM8-41 SUBJECT_SAMPLE_FACTORS - 45 Condition:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM8-42 SUBJECT_SAMPLE_FACTORS - 46 Condition:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM8-43 SUBJECT_SAMPLE_FACTORS - 47 Condition:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM8-44 SUBJECT_SAMPLE_FACTORS - 48 Condition:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM8-45 SUBJECT_SAMPLE_FACTORS - 49 Condition:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM8-46 SUBJECT_SAMPLE_FACTORS - 50 Condition:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM8-47 SUBJECT_SAMPLE_FACTORS - 51 Condition:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM8-48 SUBJECT_SAMPLE_FACTORS - 52 Condition:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM8-49 SUBJECT_SAMPLE_FACTORS - 53 Condition:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM8-50 SUBJECT_SAMPLE_FACTORS - 54 Condition:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM8-51 SUBJECT_SAMPLE_FACTORS - 55 Condition:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM8-52 SUBJECT_SAMPLE_FACTORS - 56 Condition:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM8-53 SUBJECT_SAMPLE_FACTORS - 57 Condition:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM8-54 SUBJECT_SAMPLE_FACTORS - 58 Condition:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM8-55 SUBJECT_SAMPLE_FACTORS - 59 Condition:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM8-56 SUBJECT_SAMPLE_FACTORS - 60 Condition:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM8-57 #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 Colon #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. MS:MS_COMMENTS Metabolites were manually selected integrated with Maven (Princeton University) MS:MS_COMMENTS in conjunction with the KEGG database. Peak quality was determined using blanks, MS:MS_COMMENTS technical mixes, and 13C abundance. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area top MS_METABOLITE_DATA_START Samples 1 2 3 4 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 Condition:Saline | Radiation Dose:no irradiated Condition:Saline | Radiation Dose:no irradiated Condition:Saline | Radiation Dose:no irradiated Condition:Saline | Radiation Dose:no irradiated Condition:IV iron | Radiation Dose:no irradiated Condition:IV iron | Radiation Dose:no irradiated Condition:IV iron | Radiation Dose:no irradiated Condition:IV iron | Radiation Dose:no irradiated Condition:IV iron | Radiation Dose:no irradiated Condition:Saline | Radiation Dose:Gy7 Condition:Saline | Radiation Dose:Gy7 Condition:Saline | Radiation Dose:Gy7 Condition:Saline | Radiation Dose:Gy7 Condition:IV iron | Radiation Dose:Gy7 Condition:IV iron | Radiation Dose:Gy7 Condition:IV iron | Radiation Dose:Gy7 Condition:IV iron | Radiation Dose:Gy7 Condition:IV iron | Radiation Dose:Gy7 Condition:Saline | Radiation Dose:Gy8 Condition:Saline | Radiation Dose:Gy8 Condition:Saline | Radiation Dose:Gy8 Condition:Saline | Radiation Dose:Gy8 Condition:Saline | Radiation Dose:Gy8 Condition:IV iron | Radiation Dose:Gy8 Condition:IV iron | Radiation Dose:Gy8 Condition:IV iron | Radiation Dose:Gy8 Condition:IV iron | Radiation Dose:Gy8 Condition:Saline | Radiation Dose:Gy9 Condition:Saline | Radiation Dose:Gy9 Condition:Saline | Radiation Dose:Gy9 Condition:Saline | Radiation Dose:Gy9 Condition:Saline | Radiation Dose:Gy9 Condition:IV iron | Radiation Dose:Gy9 Condition:IV iron | Radiation Dose:Gy9 Condition:IV iron | Radiation Dose:Gy9 Condition:IV iron | Radiation Dose:Gy9 Condition:IV iron | Radiation Dose:Gy9 Condition:Saline | Radiation Dose:Gy10 Condition:Saline | Radiation Dose:Gy10 Condition:Saline | Radiation Dose:Gy10 Condition:Saline | Radiation Dose:Gy10 Condition:Saline | Radiation Dose:Gy10 Condition:IV iron | Radiation Dose:Gy10 Condition:IV iron | Radiation Dose:Gy10 Condition:IV iron | Radiation Dose:Gy10 Condition:IV iron | Radiation Dose:Gy10 Condition:IV iron | Radiation Dose:Gy10 Condition:Saline | Radiation Dose:Gy11 Condition:Saline | Radiation Dose:Gy11 Condition:Saline | Radiation Dose:Gy11 Condition:Saline | Radiation Dose:Gy11 Condition:Saline | Radiation Dose:Gy11 Condition:IV iron | Radiation Dose:Gy11 Condition:IV iron | Radiation Dose:Gy11 Condition:IV iron | Radiation Dose:Gy11 Condition:IV iron | Radiation Dose:Gy11 Condition:IV iron | Radiation Dose:Gy11 ATP 81117.61 64090.4 132918.6 395089.6 42522.91 18676.55 149145.5 39802.89 72039.51 102868.1 158865.3 2813.631 139802.9 564456.1 195782.4 35356.14 59707.24 416024.6 67851.13 41367.14 134972.7 103935.6 65692.48 7951.219 42900.29 286276 45726.22 59021.91 69635.02 32859.55 87466.63 82133.73 179015.8 119814.1 32360.91 27872.56 608643.7 35097.54 101683.2 129929.1 305008.7 52153.14 163255.1 126727.6 63718.08 128813.6 104273.5 70861.4 81605.06 106354.8 35449.23 73380.46 111076.2 73489.19 155454.2 62758.78 172361 ADP 852933.6 958330.9 632633.8 1064220 816933.2 311532.3 997350.2 951449.2 957116.7 901367.1 1265430 267491.8 927490.4 1599932 1417901 741956.5 920966.3 1519703 714498.1 468377.2 1163758 858465.3 1110478 324313.8 814079.8 1778602 987818.9 533296.8 893125.2 618391.2 961892.8 797349.2 1392934 1209000 773714.8 632842.1 2743210 522507.9 904558.8 1599180 1646799 468942.1 1432148 1202133 750314.2 1417553 1112498 840966.4 1154705 1292748 705386.5 933977.2 1446223 960471.7 1781752 941458.2 1152033 GDP 22873.78 34456.64 18421.4 23132.23 21781.96 11066.52 27734.31 16263.51 34049.74 30287.28 48727.64 1542.138 22950.24 60689.48 52585.52 21247.76 26292.52 63759.82 32541.35 18377.78 30366.09 23375.29 17187.57 5044.647 18048.7 47885.42 13875.8 19925.69 16600.3 13533.85 26136.79 34253.82 41930.2 24822.61 17552.77 20154.43 113091.9 7281.408 15232.69 34772.44 68996.02 12883.19 31796.67 36435.93 31148.74 49135.96 34297.25 19224.53 23069.72 43051.61 17350.89 18653.36 43833.61 23746.08 58100.47 25106.77 34348.04 GMP 2739706 2681118 1180547 1693883 2517942 568107.8 3564140 2343478 3089088 2396010 2279575 1260489 1788692 2470430 1353883 2565176 3814784 2058640 1751401 1987730 2655125 3042363 3252495 1273735 3288380 2466544 2879066 1470467 2528997 1172104 3043557 1967625 3043879 2844503 2619798 2260921 3403864 1365689 1784268 2621172 2514393 1684356 2315984 3403997 1504756 3254689 3025684 553850.2 2324877 2962334 662736.6 1758444 2330335 2383748 3158718 2212487 2366921 dGMP 9951191 14632920 4664104 6374200 11514350 892661.2 8121018 3368293 9336299 6792618 11409990 8800173 7332986 10656240 7743754 13937670 14071400 9163886 9225160 7889082 13510540 12075520 8948361 3583610 15503670 15758900 9669113 4882680 8613299 4553392 7142598 2441548 6497372 4286434 11418640 6301786 12543890 4266458 5859204 11037990 8622479 3243996 8574235 9534133 3419920 10322760 9503108 1237836 7393922 9767637 856485.5 4993004 7315228 7666446 5970068 6022886 7404840 CDP 23548.3 17315.68 18764.51 23086.53 14181.94 6423.673 28585.62 25842.82 25425.46 34781.66 34126.11 1682.052 29806.75 60531.86 33229.95 14453.02 18194.61 43802.73 16798.76 11339.5 33035.03 16573.03 16653.7 0 8324.576 47867.86 19337.57 8164.996 17804.03 7981.467 18393.24 23823.2 29960.75 27786.27 8185.236 9808.904 101877.8 10384.41 24288.05 36198.36 56146.93 4236.648 42283.61 31883.7 22437.11 39957.49 29940.94 19031.12 19574.62 38179.75 15802.04 19409.46 38679.21 25282.22 44332.83 18341.1 35676.52 Thymine 112018 83246.87 120687.1 74969.21 67254.24 94761.29 66386.93 91683.38 80271.37 80629.05 65087.08 430839.5 236804.6 59425.11 92811.99 78002.99 63599.45 46491.32 328287.1 52777.02 98062.62 70941.13 68064.51 1811583 68847.25 73380.05 146491.5 191198.8 166150.3 433614.5 365350.7 163459.4 69601.94 127080.3 231879.5 575277.3 108197.5 555776.3 309325.7 331089.9 184216.4 246968.6 190132.1 128349.4 207958.6 111223.8 174202.5 128126.8 150392.2 186277.4 219205.5 170048.8 93544.3 71912.05 89135.5 76901.51 97854.44 UTP 20362.79 2287.362 58261.92 104052.5 3563.983 0 19376.63 3537.828 10946.49 13387.96 19701.03 0 27823.46 100627.9 62387.31 2497.705 6728.374 36294.77 5344.422 3293.596 25550.3 6807.717 8339.882 0 3045.756 46674.68 3722.011 4110.053 5147.346 1409.234 6794.766 11588.11 25252.17 11138 3717.154 896.3587 93323.29 6807.244 17024.7 17340.63 75367.22 4720.743 29901.05 21475.36 6998.875 19557.02 11121.21 13526.55 7085.955 14802.25 3003.105 6537.001 17438.8 6594.608 26550.01 8635.805 18399.05 UDP 224928.2 84174.87 266837.2 334221 78955.45 22610.13 214785.3 127649.4 138592 131555.7 202890.5 16932.47 190570.3 377835.3 309309.4 80394.48 113237.2 202709.1 73628.82 59970.5 213553.4 107188.4 107533.1 19425.01 65707.26 355693.2 138031.1 49409.74 95622.31 41747.88 105654 95022.79 134530.5 120564.7 56849.14 58627.55 629420.4 91551.16 162144.4 223633.1 404285.3 59947.23 251283.1 227104.8 98903.9 224449.9 115226.9 99651.95 91573.31 159646.3 40513.19 75530.37 155970.7 105827.2 252328.8 109880.9 139523 UMP 7147890 3804668 3238371 3700980 2335660 594332.1 3318052 2639460 4820582 2698049 2247629 1308301 2434187 2454901 1815363 3574463 3558787 3442364 2099219 2539159 2900668 3834041 3270257 1546918 3582694 3101278 3781218 2038458 2351678 1858859 2819655 1460075 2648114 2081152 2547335 2347417 3824492 1781087 2145476 3003740 2264796 2696889 2439871 2372543 1339773 2240100 2745722 710480.3 2290070 1982371 446597.8 1432162 1850321 2021067 2338729 2202722 1534732 Uracil 11467570 2944851 9313585 6011134 6498756 10648900 3811758 7635800 7582372 9346974 7045504 9978128 8837029 8823801 5644412 7970006 8202602 835164.6 5660654 3284393 8301290 8071118 9361721 6652746 7431586 8173558 9050523 8276952 10852600 9390801 13703720 11586450 8304708 11723360 9316157 12685870 9142439 9121285 7750582 13281050 11737530 8576775 14564280 10205710 11552080 11553130 13163300 11513380 14580120 10198800 12293780 10482570 10930240 9521700 10895260 7016698 7667354 (S)(+)-Allantoin 369965 483096.2 338785.7 536901.2 477831.5 322600.8 493263.8 402111.9 695691 233356.6 289408.1 122547.8 205463.5 323969 237812.2 302932.4 265742.2 262267.1 284196 173144.2 193292 288937.1 343702.9 338350.3 364752.3 299381.6 371880.7 129698.3 238652.5 197007.1 240127.6 272301.4 445248 364954.2 247216.4 217965.5 489905.5 113410.2 141834.5 256263.9 330705.7 162591.6 260968.5 255571.7 242174.9 356505.6 170069.5 250895.4 262886.7 159351.5 129452.6 202151.7 355759.9 373468.1 284128.7 244598 308888 Urate 27007650 43056570 13793300 27097850 29433830 60620720 36074840 39158960 33965580 36636960 29651100 11314700 23163680 25226330 32126090 22666340 31205050 29497940 25080280 17480160 21319520 25563620 29241790 33000240 23638180 21462010 22335070 18957050 49101560 21832220 42066150 41536930 43316940 48585800 35953980 25134700 37951490 16621020 19743220 30117710 26426820 12275600 32568580 29872310 30359170 32377450 32396170 25993500 28861740 31303370 19999040 22374000 26102690 32195790 29348460 19823550 31107290 5-6-Dihydrothymine 847180.2 451284.8 662648.8 735593.3 506885.2 1007012 508914.6 526153.1 334473.3 512698.7 527034.2 325640.3 499662.1 531700.8 821025.4 452961.6 440106.4 85941.78 705915.6 441930.7 468980.3 414579.8 621138.5 1985961 549393 578395.2 367184.7 477663.3 371681.6 341843.3 461549 240163.5 386485.3 536307.1 533900.4 361005.7 259563.1 496004.2 291353.1 494460.9 278083.4 302321.8 529350.8 471021.7 411891.1 555559.7 297862.4 483804.3 388445.5 495528.2 404044.1 473298.7 395067.1 567126.2 506497 497572.2 957326.2 4-Pyridoxate 309000.8 357716.8 343650.6 390341 150546 351981.3 366405.4 143736.5 290737.8 242968.9 267879 115415 215692.7 365257.6 384258.8 176177.2 212753.5 400949.1 864909.5 355572.2 246574.8 301594.4 191809.5 467701.1 209043.2 226589.3 93954.49 215671.3 210045.1 157546.7 326021.6 298432.5 451497.5 264284 182874.5 226401.5 228422.8 206696.5 127632.5 159825.1 162105.3 99456.12 278054.3 137504.5 224544.9 181391.2 313716.4 144672.7 264993.5 143937.7 131396.5 161039.9 228207.5 307098.9 214004.4 162484.1 352281.8 Adenylosuccinic acid 101761.5 637359.4 65557.38 57939.27 553545.4 23869.25 1003188 645803.5 521744.5 393857.2 158231.2 29929.59 130485.3 213682.6 65515.23 246064.4 640581.8 452909.8 527505.4 223064.2 204016.6 552473 961803.9 323850.5 632137.4 171361.2 361322.4 263885.4 413526.7 130036.5 456748.2 307404 956797.3 663275.5 502274.5 213093.8 256250.4 37333.32 79772.55 184006.6 124736 209095.3 291512.3 291826.5 494381 378270.8 713777.2 307159.5 595034.6 375018.9 132067.6 239384.9 618384.4 404460.8 344217.3 300945.3 475453.3 UDP-glucose 345742 384590.8 245804.1 480601.7 328704.6 108974.9 373011.4 298164.1 681558.9 297830.9 320606.1 59099.12 231159.1 303435.6 268685 348176.8 373803 344574.4 217323.5 306633.4 274095.2 260410.5 352757.4 94856.32 415671 469639.6 408066.7 120411.2 121995.2 94864.52 149492.7 112013 137294.3 201773.8 137393 182917.1 572342.7 179981.6 161242.7 312140 206440.6 136775.4 146539.2 228388.4 75396.09 260762.9 149090.2 71604.93 111207.8 182133.5 40447.16 73799.86 195442.3 170553.6 350580.9 167766.5 256080.3 ADP-D-ribose 1286362 1434292 687695.3 1589740 1843472 152633.8 1645036 686460.9 1346864 648757.1 1267884 449439.6 693024.4 437826.9 618002.6 1565133 1464886 1019959 739235.7 799995 1048406 1357199 1743585 298044.5 1506253 919250.7 566448.7 476258.1 644773.3 660403.2 578657.9 27810.83 401300.6 89088.16 553337.9 566795.9 1015729 803916.1 917192.5 1243486 696638.2 909028.8 212920.8 498581.1 94599.91 481072.6 124318.5 59785.16 132817.8 272807.9 80418.64 125206.3 114690.1 52678.49 369515.2 182667.6 158224.5 Phosphate 58731540 83291870 48381200 44410400 61687810 100069200 54912060 69764600 67277380 56135140 53453430 26170500 43839860 54633340 80730020 50037860 63303560 70976900 54534040 36968960 51957930 58610900 61511490 55566800 58390190 51714380 45270320 54058280 77047640 46428370 62838540 71417980 69863950 70287340 63434380 47048860 72696410 40558950 51668900 49783720 59762440 46293840 65264510 53887920 53562220 61758970 61925060 68355190 67503500 67585010 59079880 59041960 74937740 67187660 65771250 58176930 71114140 Diphosphate 5292152 7640540 5171920 4844852 6151876 10113370 7073892 6716464 6990510 6438282 6274362 1971643 4390792 7156226 8523743 5042074 6531370 7253812 5594008 5137486 5698602 7137042 6540836 4510344 5852352 5449766 4209816 7124072 8245046 5325022 7628822 7831490 7233806 9392519 6050882 5173878 7734952 3515801 4378653 5393595 5276598 5175120 7066330 5765842 6059368 6066490 6937802 8265008 8029710 6751546 6928266 6262820 7736930 6960090 7090242 5559786 8964880 D-Glucose 9404302 1860759 5774916 13059120 5295140 1784339 4314216 5442987 5070211 3555815 3850266 3143849 3190029 2106776 1654127 4650220 4064584 1072292 1214918 2646590 2938772 2994731 4560108 1661314 3872631 3374952 4165160 1721274 2521806 1784558 3197104 3183484 3404609 4012526 2313045 4159099 5535230 2843760 3350401 4761830 3427782 2574548 3684652 3405379 3199548 4131630 2166581 3140650 3161836 4423584 2800716 2746572 4262171 4042147 4039733 3903903 3670948 D-Fructose 1-6-bisphosphate 104450.6 241174 255678.4 578422.8 232753 137869.5 589742.8 269551.9 346746 325965.5 200787.2 93506.71 151384.2 307567.3 104750.1 105146.2 416634 286585.2 90818.44 237491.1 157084.6 329489 484861.1 47670.89 519986.2 318942.5 48717.77 155950.3 285773.2 103132.8 304952.8 1516395 1103832 754898.8 131981.4 125643.2 569637.2 85285.09 81546.04 153797.8 277185.7 157903.6 221140.6 175250.9 262932.2 321249.3 366226.9 645449.6 472806.1 271591.9 186716.6 443952.8 442714.3 376191.3 803749.2 420523.7 473816.8 D-Glyceraldehyde 3-phosphate/Glycerone phosphate 425230.5 361731.1 568807.8 659331.2 605592.6 42117.97 625047.9 945533.2 391705.5 566310.8 234626.7 161957.3 300877.1 323873 71581.73 340568.9 582955.1 272099.2 369035.2 352662.6 298040.2 365383 759732.6 167314 565328.8 387453.2 399010 233001.6 359891 251961.8 444644 1241742 824766.6 781841.8 363245.6 466555.2 312974.2 292507.6 250090.3 236391.5 333912.5 311755 416680.9 436500.6 523480.1 543907.6 382215.7 972370.8 444987.3 552688.7 698531.6 667263.9 674849.5 662627.4 1044386 694689.9 607481.6 1-3-Bisphosphoglycerate 4360.56 1288.571 4571.6 90113.55 0 0 3496.936 2955.286 748.2507 2807.773 1988.892 0 1831.83 3498.494 1394.809 800.6059 3994.887 9207.367 3204.318 1369.395 903.7254 3317.553 357.3623 0 2411.54 0 577.3963 403.843 2071.253 0 8168.742 19235.57 13547.03 4925.59 494.0457 0 13998.99 2744.572 933.7009 5970.807 6190.416 0 4019.295 2674.678 0 10898.4 2616.828 5504.691 4425.829 1003.226 0 2128.646 3635.14 1852.667 6735.828 2212.332 1998.494 2/3-Phospho-D-glycerate 705206.2 332448.8 1892628 1509213 542110.8 18131.44 990027.2 455761.1 914685.1 911659.2 915987.6 223496.2 1105713 758756.6 219353.4 453735.6 758086.5 607674.2 277051 386682 714581.3 794879.7 480029.5 93301.56 456238 743467.3 612949.3 618140 1081413 712232.2 1130011 642230.9 566221.2 546929.2 633583.3 496017 1698932 576234.5 1297694 1121701 2323912 725081.2 845903.7 698625.6 471058.5 1294823 898929.7 498462.2 431199.3 629005.7 146639.6 598557 400865.2 426193.2 728242.3 483049 538533.7 Phosphoenolpyruvate 78444.57 32226.08 274070.5 139285.9 50239.37 0 114418.8 70707.55 72146.93 138800.3 73259.74 28870.83 141920.3 87959.49 12742.07 44363.72 83137.79 34748.4 38234.4 40967.35 70903.35 58821.41 49227.98 12866.14 35166.98 84355.6 139666 61842.04 167681 75647.57 179036.4 103671.2 53236.99 73163.04 61354.31 100554.4 349631.2 113274.2 173571.7 237773.8 309788.1 64285.99 168525.6 136324.9 81480.56 254883.9 155325.4 94519.15 51530.51 151314.5 37159.05 114484.8 53006.9 65274.09 102833.5 69215.91 48969.06 Pyruvate 4327018 2402021 3283030 2701125 2061263 1953452 2327330 2433185 2975059 2580087 1965556 681721.8 1940805 1772829 2320001 1906508 1867745 2026671 1717307 812738.2 1523450 1372667 1724148 1544142 1327788 2380571 2989249 779211.3 1909090 1077761 1704779 1526642 1359123 1578870 1562183 1703078 2672921 1017530 954650.6 1514939 1580278 984640 2970244 2480206 1611582 3484104 2056176 1408805 2053569 2107487 1096444 2078458 3606103 2248883 2544086 2185319 2172917 Lactate 184177700 281031000 234818900 188393100 155384100 267385300 163173400 197968700 153576600 133390800 148284000 75728540 173166700 118329200 277857900 130595200 165647900 215488700 159749600 92427560 152209600 149763400 140932800 173207000 167811900 152099800 160532600 101207900 184724700 91599610 137046600 148355300 120522200 107798800 153815000 163104000 131998100 58712120 81210140 95789220 120749700 118142600 178562000 131001000 170599300 203984300 177082500 148960100 195401300 157910400 114267100 113866300 198314600 155541100 128482200 130712500 108616700 Maltose/Sucrose 10337 19736.2 15774.8 18380.31 6129.508 64954.21 3500.872 34765.35 2046.139 19434.28 3808.176 108355.7 68339.15 1395.618 52946.14 3277.288 4165.049 483.0967 12759.93 4042.065 12230.21 50463.49 0 75002.37 4044.056 0 21625.17 53316.95 4914.545 117145.9 29245.01 5980.371 9734.021 3040.573 33417.63 23787.32 3197.656 117829.3 116497.7 30407.38 36256.36 87103.84 19098.26 23117.92 52207.32 4754.173 0 29808.28 5590.076 33850.01 73838.63 41286.04 2237.802 1076.147 5886.385 19004.13 17841.46 Mannitol/Sorbitol 287402.1 821361.3 495541 413349.3 258084.1 2812153 314190.3 244599.2 242918.8 198013.2 182707 358616 365778.4 496453.4 2014432 284506.2 197991.3 402379.4 1637503 151299.1 401410.8 292757.5 217007.4 4392024 177478.6 205309.4 355152.4 221432 223635.5 259266.8 440007.7 249498.9 254457.3 254047.1 309673.7 621492.4 278077.3 324250.8 288353.4 366846 232633.5 223407.2 446388 203292.8 263810.3 243520.2 618126 211806.5 233511.8 182154.6 197410.2 273213.4 257261.1 340604.6 224318.2 139480.3 243289.9 D-Ribose 128855.7 234350.1 217952.8 78858.63 69264.02 2346791 96621.2 164682.3 105566.5 135587.5 99226.31 159964.6 340472.4 76683.09 802567.5 82612.28 94386.56 223985.6 415466.3 55993.66 73071.45 90073.27 111515.2 1183460 97913.55 68362.65 156675.4 159269.9 156714.4 190552.7 174458 125753.8 107963.9 87935.6 115222.3 207010 117691.5 163157.7 138934.9 106248.1 83678.09 144710 100654.6 107348.2 129773.8 108278.8 154484.8 173797.9 93326.46 123348.9 208955.2 130407.3 103658.6 143454.9 148607.4 92703.88 127687 D-Rhamnose 153233.3 51676.69 298674.2 114025.9 1026958 16022 748467.5 231419.3 1028704 112154.5 96268.7 824738 348978.9 4525.807 9162.756 660006.2 661626.9 19741.29 34764.18 5275.172 159990.9 193666.5 913402.7 121719.2 813325.8 13266.23 228511 327359 149843.5 813237.2 374890 212911.2 11426.1 576351.1 698953.4 298654.8 125474.6 1133355 2735962 266752.2 469807.7 1388547 225725.2 184411.8 495722 150905.5 140155.2 445066.5 108472.9 220240.2 471173.3 356365.8 4108.324 769584.8 5932.313 102859.8 312510.3 D-Arabitol/Xylitol/Ribitol 981509.8 915933 616729.2 504867 942493.6 1172894 557179.7 605904 597302.7 487339.9 656327.7 263838.5 468164.2 352082.2 918556.7 482766.2 496611.8 416080.3 367722.8 228001.1 401666.3 342795 467503.1 364050.2 474088.7 405108.2 302090.1 284770.6 661270.9 479079.9 359404.4 580680.3 542017.8 486047.3 437905.9 611176.2 627782.8 450746 386282.2 337296.2 546754.6 230394.8 420913.4 477592.5 442566.7 496037.4 323736 408868.8 314212.6 473758.1 434156.8 357129.1 461776.9 406300 484536.8 421258.7 334318.2 Citrate 6970856 6919500 3374287 6958786 6825866 4818739 11342370 10839050 9037821 11639810 7084094 3527953 8633129 11823030 5381102 7541792 9403515 5594856 2733943 3639303 6896438 9960463 9522934 3727509 9470579 7950406 9800599 8412345 10557010 8328444 8722215 8952867 12602440 9204516 9255862 5143326 12586200 6610984 8670089 9228809 11056250 8164560 8532437 7430976 9977737 7679722 10719150 9552404 10049490 9238148 7554628 9124769 11491910 13446740 9603640 9442368 9770281 2-Oxoglutarate 694151.2 937626.9 508711.8 563026.7 774576 864917 466647.8 554319.6 752868 585623 487552.3 387543.8 438476.8 341585.5 867542.3 839479.2 523671.3 413285.8 525442.2 184915.2 423821.7 397065.2 663712.6 384569.6 697586.6 574560.4 374805.3 195124.5 384716.6 420857.8 373112.5 587339.1 334404 489205.6 304527.2 699831.5 712586.5 451211.1 339092.9 579949.9 473429.4 269721.5 413279.3 496780.8 461702.8 690394.4 310047.1 708404.7 367190.6 592893.4 644562.2 452088.9 519492 480555.6 923802.6 470084.6 387553.7 2-Oxoglutaramate 55799.31 114394.3 89071.44 63293.23 40960.85 102324.4 59015.11 80323.98 50154.18 83976.49 62743.74 74493.83 80291.99 47689.27 106679.6 48391.47 54629.86 86694.52 54988.92 16051.57 50585.48 61499.47 44298.45 91040.73 44232.55 56430.02 103919.9 59944.16 88809.16 83655.34 97641.34 97844.6 53015.63 50280.08 109232.2 94938.27 52822.41 102001.9 110026.7 48581.79 102899.8 108188 80756.21 85864.8 77520.82 86050.24 111542.7 55520.04 81642.55 48498.95 78362.12 105948.7 72470.54 71737.76 41955.15 70511.52 43586.34 Succinate 3507485 6294608 3135083 2733254 4312253 587939.9 1500356 325982.2 3301806 3844035 8588960 3918281 6472168 4653758 7823496 6714310 5035358 5002066 8562667 3818458 8010996 4692880 2625424 5260999 2224159 5956390 1408205 3049591 6437518 3169693 4307776 480987.5 929609 525285.4 5141706 3474689 3131063 3481677 7646384 6561824 6645756 3535755 3328553 2493499 2305273 3997880 3172556 3159431 2969951 2343917 396276.1 970034.2 1318123 315240.6 361331.7 644779.2 377305.3 Fumarate 2253023 3148793 2687570 1959693 3036077 3487372 2788052 4131691 3385850 2868680 1571018 599573.7 2103565 1808117 1915611 2029271 2500317 1995713 2586035 1537449 1816487 1790753 3699209 1958008 2655006 2276701 3143886 1175790 2858847 1194890 2428201 3124008 2839238 3382295 3036602 3445731 2727536 1168828 1208922 1752030 1704499 800546.2 4609618 3347555 4152502 3829325 3506628 3470677 3039373 2932708 2387750 2624352 5750880 3381363 3027865 2380493 3344813 Malate 14654200 23101530 19457050 15669140 18369470 27561530 16895020 25691490 21107210 19026070 14973510 5924748 17255490 12388880 18255070 14162230 14993390 13634510 22505540 10169110 14505200 13944120 23983010 22970890 20962000 14301160 18134140 9287542 20448110 10678900 16393560 23500170 20473650 19221570 20950170 25666590 17133660 8359670 8193692 12717330 12326050 7524760 26034510 18874290 24850700 23573130 20266500 24463840 18266160 19739530 17107390 16917880 35917470 18567530 17324010 14269800 18698570 Oxaloacetate 44913.5 38492.62 35060.53 35734.45 41749.29 16632.74 39337.93 35113.84 42800.61 45734.09 51589.92 38667.06 31853.76 36784.62 35264.39 38412.05 42884.32 44969.49 22849.9 37906.79 41602.71 32493.36 32615.12 28069.91 37693.99 36667.34 46040.04 22291.22 53877.28 28847.42 28955 39369.47 32009.42 31815.51 47289.25 44466.05 38846.75 39950.17 44503.38 37033.59 52205.39 38360.2 30876.43 29972.56 24564.05 33328.89 37633.02 49627.8 43741.65 39028.53 44584.75 38366.41 30169.96 42998.11 42241.78 54892.98 36311.82 2-Hydroxyglutarate 782099.7 1468652 967058.2 497195 999543.8 930125.3 1259523 2315473 954300.1 1535967 824839.5 1943112 2186998 736240.3 767229.3 714214.8 890000.4 435611.3 440819 487483.4 884244.5 1490061 625256.6 350183.9 713273.7 691832.9 887091.2 1347998 1901679 2402507 2081892 1417703 788132.4 1135305 1537293 1694491 1140054 3149434 3272324 1595844 1822167 1623058 1307217 1064122 1495157 1723258 911132.8 1774407 764669.1 1385343 867146.3 1382502 669144.9 906733.1 758078.1 1143549 758545.4 Itaconate 2196054 2796039 1499067 1624836 2379627 2639754 1293499 1686074 2329876 1652369 1501752 1183989 958371.1 661075.3 2674025 2593512 1620130 1190756 1652597 638930.9 1121430 1106214 1685132 1300666 1935664 1124936 1117650 514338.3 1374661 1184264 1087756 1775516 910969.2 1434168 854489.2 1965772 2042697 1333054 1019805 1295314 1494913 722098.9 1299376 1509098 1424558 2096109 967365.7 1881714 1392198 1762042 1660247 1433362 1625309 1360828 2472364 1491428 1090395 D-Glucono-1-5-lactone 6-phosphate 19337.76 18917.04 35341.49 36239.32 23676.2 4981.202 9752.603 49926.86 20561.07 29833.09 12386.26 11810.01 36816.3 8542.583 14320.43 11282.97 14348.76 8139.48 9770.045 10386.01 15560.87 22096.85 22643.53 9777.235 11099.89 11231.56 16486.67 34065.28 10596.07 27803 17676.43 31600.99 20447.86 20148.41 16442.89 34095.28 4344.563 31011.97 36817.11 15305.44 25518.87 50221.64 19078.31 11168.79 47726.01 11284.9 7379.719 57826.39 17759.17 26261.84 68574.42 43609.36 20022.71 15197.5 11646.95 11872.39 10081.42 6-Phospho-D-gluconate 17354.22 47291.54 40865.07 31421.45 24727.08 106313.8 30782.48 92496.12 29578.63 30081.24 21816.73 60528.86 59783.49 45551.18 44756.86 16870.26 9088.669 31450.96 121390 24315.76 17527.11 28493.34 59121.07 126111.7 43106.32 6112.525 28083.59 36939.72 44225.03 61855.95 74457.81 36439.89 75950.19 65932.8 55037.46 82104.52 16731.01 66437.52 50660.06 24206.17 37727.03 64266.74 123929.2 27255.75 60036.76 46493.14 57381.38 51399.83 60900.89 30171.77 42149.34 73463.46 96513.94 26484.52 21421.65 22540.31 46059.74 Sedoheptulose 1-phosphate 276317.3 506749 544942.4 595210.2 502496.4 141504.5 508111 1232058 343105 728108.3 216533.5 337521.8 411952.3 174694.7 197418.2 279971.5 379945.7 221226.8 206712.3 224131.2 258092 360840 564239.4 162718.2 364723 270026.7 330632.6 581838.1 380982.2 642383 519462 1048883 601719.3 529133.8 451617.8 510909 194329.9 408852.8 566528.8 258370.8 315053.3 700091.2 475848.5 321477.7 1186959 412004 258284.6 1393525 432639.7 530797.5 1449453 707050.2 506871.2 425075.9 582122.4 518229.4 428077.2 alpha-D-Ribose 1-phosphate 623464.2 2440570 559930.3 456759.7 1802411 993590.7 1823568 3028684 1010400 2277755 376289.2 315107.7 681555.3 596483.8 1122233 769246.5 1482511 1695562 1417421 1647726 538550.2 1275702 2105645 990692.8 1497657 807834.2 1361008 1276275 2240454 1386267 2119511 3368823 2560751 3135666 1655904 932654.5 762210.8 729321.7 772104.7 693044.8 752602.9 1321428 739353.8 1252928 3212632 1446101 833899.8 4013780 1200491 1850614 3970783 2370763 1520578 2164886 2821699 2122753 3271573 S-Glutathionyl-L-cysteine 454212.5 890113.8 589451.8 437848.9 486425.4 1279394 447956 601478 572700.6 542193.6 412732.6 317583.4 290478 338375.2 1125405 412199 442079.2 500722.3 656252.1 222130.1 396459.1 239976.3 613679.1 901438.3 529001.4 290710.2 638642.4 253747.8 584097.8 511947.1 635489.4 755676.5 521808.8 777221.4 415801.7 794182.2 616353 369257.5 238500.6 346827.9 388294.4 242420 787056.7 312008.5 501306.2 497418.5 745684 534891 729511.8 548005.8 537989.6 721582.2 738352.2 663795 702404 578086.9 561445.4 Ascorbate 43704990 43413930 38712060 48711520 40945800 32729040 63147420 36952150 46631800 49951940 55932910 16041100 44745740 80734780 49810480 44331890 68717280 96403010 37157780 39222930 51176380 58088430 55500040 41672110 45015560 79716930 20141420 43247760 45470080 22932220 53533040 34205390 66659170 61898200 34539500 27025110 48028980 20447760 19674090 46869610 34524890 46287440 39383340 68875100 50455390 47953580 42812490 36315750 62834130 60034800 36255460 28220970 53864800 56553230 50903340 42385700 85257880 Dehydroascorbate 2937664 4046604 2344000 1667226 3444173 5278402 2149427 2597110 3371926 2237227 2282944 1606028 2126774 1842627 5088518 3530400 2322026 2508830 3110476 639111.7 1809711 1863355 2839235 3417503 2898187 2761204 1686888 1119124 1902736 1434873 1987218 2535304 1427753 2392464 1523698 3033411 3137368 1595080 1297129 2732414 2040277 1186021 2272468 2240871 2228900 2996316 1715126 2797344 1893127 2446637 2444190 1895488 2513640 2311849 3667011 1826270 1912926 (5-L-Glutamyl)-L-glutamine 79832.98 210793.8 98760.1 65504.83 116852.2 684314.3 159308.1 203426.6 71672.82 222828.8 133404.3 175636 123700.2 88127.37 650880.2 107188.6 149282.2 123586.4 499474.2 147444.8 124184.6 107102.4 202189.5 1484874 108460.2 126599.9 182223.3 87067.48 120454.5 85987.74 240271.7 114572 135865.7 164951.9 172505.4 94956.66 98008.13 108675.3 74840.77 109251.3 84864.94 70151.42 132696.4 99558.21 175738.1 120928.7 97128.77 184690.3 141001 118716.8 229621.4 176739.6 111564.6 156225.1 192143.6 149421 293385.5 5-L-Glutamyl-taurine 547524.3 223541.4 516863.9 397082.7 378462.7 511538.9 434549.5 550362.8 454549.1 441128.9 193733.9 678382.4 282680.9 306590.8 358592.2 285418.7 348515.3 521480.2 217074.3 124583.4 200923 307828.9 328054.7 506328.6 282913 187235.3 691629.7 283760.2 818537.9 310192.7 824850.7 464457.5 546934.9 478678.3 712419.4 1352390 427637.4 384353.2 296145.8 625049.5 338241 217605.6 985235.6 458194.7 1262986 504370.8 1562412 993097.2 564842.2 458988.1 373054.1 889730.2 529449.3 708931.6 321944.2 326976.2 344873.2 Cystathionine 137797.9 19395.34 215224.1 124657.9 139308.3 185073.5 232460.7 264815.3 165597.5 314388.2 197931.6 219803.8 350796.9 206736.6 157201.8 193651.8 235134.5 9359.217 8584.868 350265.5 369657 422485.4 209713.4 54314.86 191719.9 144951.3 279610.8 461306.6 276771.8 226798.5 399385.7 424172.5 232791.3 221034.4 198420.5 230756 230362.6 462478.7 222684.4 253377.6 440271.6 474698.2 302210.7 199277.5 291290.9 226056.8 446450.4 517834.2 469947.4 263605.3 391483.3 436028.3 311904.1 247418.4 224322.2 209995.4 173154.7 N-Acetylneuraminate 5117334 501885.4 3476720 3305617 1460226 384014.8 1915755 2184085 2578401 1969682 2515048 1453450 1690316 1308011 393330.3 1602156 1314285 361727 292874.7 781573 1067947 1134505 1488543 505287.2 949987.2 1121966 3495350 723043 897756.5 928988.8 1311322 1578009 1391019 1559631 996707.4 2534380 1822044 1477575 1507641 1618186 1287998 1233430 1566721 1713951 1296815 1350445 1140831 1099574 1182448 1409025 1448479 1381980 1462977 1113196 1362408 1283774 2530706 N-Glycoloyl-neuraminate 171079.4 119214.2 199120.3 250537.6 133629.3 90495.6 196300.9 222513 161089.9 295077.9 299643.4 218305.3 230848.5 137121 69952.96 170092.3 110241.5 53012.45 43015.51 72905.68 159930.3 137585.6 128033.6 76782.12 141659.1 136058.3 295968.1 149577.8 367196.2 181738.6 187401.8 134518.4 163348.3 484555.8 133717.5 341922.9 148264.5 342501.8 250608 271500.7 165940.6 167353.9 161133.6 171821.4 140638.5 131443.1 132793.6 151302.4 160086.9 266086.8 191521.8 211320.9 155732.5 129224.2 142459.5 185816.4 331884.5 D-Glucoronate 338130.5 421487.2 225543.7 257635.8 275015.3 670627.1 308609.8 630797.8 437627.6 375807.5 232941.8 641846.7 678794.5 277442.3 661501.4 311475.9 280847.6 378075.4 720652.3 180989.3 226165.1 239902.6 182391.6 1571642 187632.2 202961.6 366445.9 402338.8 508260.8 764432.1 497763.7 421486.5 292091.3 260120.7 385303.9 685657.5 396079.4 701045 412802.9 365406.2 236733.7 448818.2 360967.7 405665.6 339065.4 332544.9 307147.8 363565.7 224474.5 267844 629135 598624.2 251420 225057.8 222847.8 265538.8 300601.5 UDP-D-glucuronate 145321.3 77710.81 27458.38 160576.6 97632.16 14456.44 131585.7 60477.36 138215.7 168544.4 131970.7 16587.07 52530.19 119806.6 68630.53 118573.9 161547.7 129195.6 109061.8 139556 117982.5 122391.5 118372.4 25776.99 90072.76 113352.4 171833.6 49628.24 142307.8 39528.58 56718.31 67159.36 140598.9 104609 81796.87 29779.66 219518.2 40047.7 48572.17 42297.31 112610.6 36392.44 62567.59 118560 46795.28 110003.1 30361.78 42286.3 82108.72 64924.91 41949.27 36388.01 67235.01 67456.15 91654.2 40555 57419.32 N-acetyl-D-glucosamine 133724.2 438878.4 127596.6 103818.3 164174.8 294998.8 197992.1 229539.2 158729.9 176338.3 129678 244465.3 149156 164582.4 361504.3 121884.7 184260.1 487718.4 248294.1 67042.62 103631 177239.7 145915.8 62141.02 208537.3 182999.2 246543.5 120220.6 197579 184926.8 195528.9 199474.5 197791.3 252467.8 210025.2 168172.1 145994.2 123018.6 139377.3 166371.2 173322.8 148149.6 199886.1 177898.2 272052.7 196147.6 298685.4 234317.1 220727.5 172728.2 321827.8 234587.1 241412.6 211223 181748 173900.8 242346.2 CMP-N-acetylneuraminate 450112.7 149746.1 238426.4 319897 424630 122672.4 411085.6 442911.5 571181.6 486410.8 356850.6 159759 281012 371916 93648.43 365971.2 451130.6 143525.2 114116.5 351694.2 358067.5 362047.7 365258.5 89323.2 412899.6 346765.1 466091 231389.8 318137.3 244785.9 340685.1 603176.3 337434.8 509668.6 277918.3 403105 747526.4 231531.6 262012.6 356774 392058.9 201092.1 406881.1 460578.9 348423.3 452026.2 424716.7 337096.4 374437.3 404304.9 383233.3 357000.4 455179 414638.4 589254.9 340642.7 472661.2 trans-4-Hydroxy-L-proline 796415.4 762420.3 1094060 689504.8 475428.9 1289282 528819 806097.2 576032.8 738378.4 720188.8 598680.2 827756.2 470404.9 1246162 454796.6 633904.2 393810.5 1111289 380232.2 473003.5 574582.4 656174.1 3189483 372928.3 420001.6 555002.3 440411.2 685089.1 633106.7 873415.4 750765.5 513580.9 481777.3 490648.2 1004606 655316.6 892958.8 615447.4 774792.3 811738.3 458329.7 741085.6 456156.5 687479.4 668820.4 727433.8 807839.5 667225.6 607735 674483.2 868925.1 595938.4 579638.1 786313.2 369831.9 496269.4 3-Sulfocatechol 84058.04 82511.16 396711.7 61182.07 27518.2 107471.8 31231.99 88796.91 43987.79 47415.21 67617.25 129074.6 402047.8 3802.827 24551.15 17319.18 38304.02 27209.08 24735.19 9800.089 27680.95 37327.72 22074.67 26154.86 15559.8 37748.14 14092.14 198583.2 148420.3 381205.2 137911.5 81437.96 4290.232 0 57458.69 73659.91 43474.86 297729.8 330706.5 447039 124601.5 360241.5 290494.8 55911.16 118482.7 48679.73 300331.1 71583.48 300445.5 170369.2 46599.19 142445.6 111183.2 37092.74 0 9111.273 0 3-Methyldioxyindole 5512.232 4453.211 5070.459 2930.507 4955.495 2284.588 2694.527 9734.274 3900.5 16169.7 4068.332 380596.5 16906.41 3964.628 4051.69 3652.291 4593.143 1606.878 4071.88 2672.527 6077.221 11971.91 6078.34 2406.159 5455.304 3739.039 7209.039 316403.2 31282.48 253198 56269.74 7664.526 4825.268 3455.141 14766.96 13232.72 7059.169 376472 213743.2 78753.97 17802.17 115279.4 62892.99 38917.42 48673.25 10056.08 108816.8 30757.8 29499.24 44272.48 124176.3 73712.27 5709.962 7378.143 4794.535 5845.426 3261.894 Indole-3-acetate 57433.59 66043.51 39321.64 23741.07 264990.9 47134.76 125774.8 422523.5 102073.9 592527.6 259013.6 142616.8 146854.2 94354.6 84969.45 227559.2 401020.1 46358.3 81865.48 157046.9 214873.2 379004.5 353547.5 52471 1124006 219761.9 347819 64980.25 118799.8 69889.25 223472.7 330945.7 365081.6 370981.6 219609.2 201265.8 188238.1 46934.01 140657.4 82592.94 154312.8 86141.04 126713.6 459193.8 245334.1 283338 228611 173252 155856.3 153695.9 273861.8 207084.8 367541.8 358516.7 300434.2 630634.9 226109.4 Indolepyruvate 34960.02 82415.09 63127.27 29134.72 24940.99 193308.7 23147.87 28863.41 30679.08 24266.41 31151.52 59609.96 45369.91 30091.9 122933.2 21435.71 21060.09 39101.72 153244.9 21061.41 31299.11 24269.89 28750.15 228611.8 17506.25 18275.01 48409.69 22391.75 39036 22766.97 42471.56 26613.94 29140.52 30353.43 42616.67 73031.3 25770.77 51730.6 32245.12 40178.24 29592.29 19796.62 43501.97 23554.96 34443 28431.69 68692.23 24071.83 27456.9 23601.03 32909.14 35897.65 30476.27 36062.34 26934.23 12596.27 40208.07 Quinolinic acid 4160662 1981000 4786264 5713692 929448.2 1835541 792020.2 1908086 695929.3 980544.1 519604.9 1906678 1718587 428753.2 2040968 519832.1 727120.2 1413136 788689.2 337134.7 646564.8 751917.2 572864.9 749439.7 589023.2 449901.3 1292027 1493361 2028775 1738897 2461927 887494.7 600042.2 693701.5 1815784 2582158 866885.8 1941332 1882684 3374661 1725107 898107.2 1842862 1174090 1617480 1079468 1320444 1474420 1008105 1338880 943187.3 1231350 974473.2 706235 513065.6 458565 698176.5 2-Aminomuconate 86448.49 17052.55 82284.27 144318.1 51815.33 29460.79 64309.33 61100.56 68474.77 67776.23 34298.09 213983.8 132227.5 46514.09 11746.87 48460.38 47637.79 55770.43 28092.55 21710.52 37951.88 84249.88 51854.72 79123.82 41707.3 49001.26 74035.44 131064.2 50390.55 135708.2 55251.52 27497.33 48521.47 43862.95 88338.47 100840.1 64352.27 218227.7 148779.4 92135.6 69704.98 204385.5 73459.3 81473.32 104036.5 54927.83 58664.22 72300.18 76715.12 77754.71 97849.8 79050.55 60678.36 56850.43 50480.54 36599.75 42804.78 Glycerol 3-phosphate 1993314 444123.8 2226226 1593640 7140416 228667.6 2408153 879207.9 4058404 4559144 6762076 5980322 4767828 3899875 2757774 4106791 6666402 3829739 2822822 2665880 7662520 4436041 2114773 1837916 1852214 4302052 4252332 3092321 5333300 3646151 6305988 1118134 2089925 1657812 4235830 4364628 5535850 3250060 6046896 6628930 8418929 3511417 2697887 3465788 3927758 5375182 4802432 3827547 3827515 5337614 1192940 4254964 1824522 1525968 3448113 2001221 3280214 Phosphodimethyl-ethanolamine 1875850 4646352 1873275 1611733 1785525 1769995 2252277 1652558 2207547 1548105 1676899 825831.4 1128299 1354140 3847967 1432209 1775911 5627638 4365024 1228890 1630403 1420125 1485677 2722434 1251002 1443993 1716505 953350.5 1050974 697423.8 1644923 1689480 1815948 1754839 1142816 1123771 2215965 1072037 1218160 1446887 1490958 1102290 1245836 1823848 1511616 1849663 1684114 1322609 1284436 1411806 1928714 1409849 1556312 1400489 1830138 1300117 1297963 Sphingosine 1-phosphate 56151.63 50535.73 37649.88 45958.39 46690.61 60940.25 52353.07 42800.33 34766.41 34884.3 35137.92 40981.44 30568.09 57607.76 51663.16 29008.2 28409.53 44208.79 46646.84 19532.18 42274.18 27679.66 33188.93 47671.59 23513.06 16445.28 33321.91 36945.52 38286.75 43836.39 40195.69 36326.6 39267.63 41445.64 44249.06 52959.67 27344.54 52008.77 24633.83 48301.53 27622.07 32614.6 39251.11 32251.27 33119.26 30934.62 33177.61 32110.24 29480.84 36014.2 38502.83 31977.88 30910.87 33359.77 22523.28 27229.81 37745.55 Sphinganine 1-phosphate 185762.6 204078.2 35338.69 109277.8 128250 273853.4 187337.2 36121.12 34072.89 124249.1 111924 160247.3 99773.09 309252.4 233867.5 72776.16 115514.3 271215 53021.13 106052.3 82132.45 37913.2 98346.99 328183.1 64339.79 55600.18 73772.2 189514.5 25882.29 38844.87 168426.6 125887.3 255921.4 154911 20549.7 200596.6 101778.2 140985.4 97472.91 125184.9 131770.8 30779.29 141123 112582.9 128400.2 121212.6 33934.14 27902.09 25547.35 122382.3 29281.46 31523.06 32245.16 134979.3 89575.41 86318.95 155287.2 Butanoic acid 297207.8 450724.3 720332.9 227260.2 1089832 240367.2 289772.2 1154565 266765.1 1080594 467289.7 114572500 4655050 200182.8 247754.1 462538.8 604665.3 126510.2 234562.5 75449.37 5178490 2391922 372266.1 163368.7 674377.1 385976.9 850051.5 32143120 3082820 46097980 16452000 2947846 263311.9 552601 8769767 9962275 1037220 134664900 86624940 55504520 26744230 37824130 1913888 6810774 20534820 2909718 3961839 38913880 6353170 10119750 36822700 47866160 860828.6 830356.8 553632.3 1239246 210085.5 Pentanoate (valerate) 91193.87 115413.7 112068.4 98609.32 173918.4 129058.7 59258.86 122896.5 123724.1 152272.5 127478.5 3637557 210513.2 34255.55 91055.3 179638.5 106369.1 61376.83 57866.89 43693.75 372050.2 172221.9 100494.3 59894.39 121027 94947.41 324188 26750.37 454748.4 1721949 421377.6 473985.8 59451.2 91377.98 816552.4 1882046 181371.3 2007939 3504391 2817704 1999888 39041.96 310734.3 425393.4 1099456 351171.5 445490.5 2239299 227038.4 496253.2 2847295 1713343 203639.8 204700.6 172219.8 165526.4 66884.25 Hexanoic acid (caproate) 1409128 2123261 1091423 1515324 1279661 1242639 628895.6 781517.8 781461.7 880480.5 645559.1 1413502 721546.5 438889.5 1137440 999240.6 774010.3 456055.2 903400 497079.7 899637.7 509359.7 917359.5 729164.3 725976.5 731301.4 862536.9 410083.6 712788.3 1080514 732120.6 1030860 419349.5 791031.3 668467.4 1343653 925362.4 1785521 1241590 1026173 967006.1 552399.9 626105.7 789159.8 877965.2 768126.5 625510.7 1387732 681067.9 1013444 1351890 1382287 1266501 775940.9 950884.8 872573.1 784391.8 Heptanoic acid 1158075 1093291 847704.8 1296630 1029131 957035.6 610912 729021.3 744182.8 853282.8 613698.1 756111.1 650367.4 525485.8 740095.4 894936.8 681935.8 546939.9 648511.6 518190.6 772091.5 538118.1 736735.4 608584.2 651671.8 620252.9 931153 389122.6 651037.8 1013988 597977.1 821047.5 482489.4 710490 539403.9 1055950 723059.1 912686.6 1010078 741410.9 900796.5 388071.2 761084.2 736086.2 924751.2 677624.2 575549.3 948410.7 630515.5 966651.8 1484065 911694 1129865 749378.2 900467.3 672704.8 627984.8 Octanoic acid (caprylate) 1758272 2161275 887687.4 1841433 928906.2 1447521 1461819 813151.2 915688 1218137 890721.3 909573.2 830708.1 647663.8 1151722 1299106 831189.2 884288.6 701275.6 567008.2 1088961 714894.7 944288.7 1067448 725916.7 808569.3 1071383 431676.1 698123.1 1238716 868503.8 1248868 683743.4 977308 705903.8 1557067 1023266 1068307 942347.2 833120.2 1186753 587452.8 894089.2 951505.3 1027274 869217.6 668484.8 1160624 997143.2 1368265 1551892 1142986 1483905 1053593 1084999 703050.8 961440.4 Nonanoic acid (pelargonate) 4122238 4378924 2691312 4551863 3300049 2781912 3258299 2727796 2463954 3861751 2930448 2973307 2094794 1907873 2661774 4612540 2759046 2060224 2475310 1882817 3361526 1657070 3334150 2432989 2497946 2120755 3329508 1488065 2855284 3271105 2536065 2794793 1322418 2646363 2276607 4402954 2235389 3316918 3094722 2468000 2897236 1385460 2405776 2195881 2972103 2851252 1776357 2227324 2539703 3984040 3888265 3186353 4073080 3439686 3837469 2271892 2338498 Decanoic acid (caprate) 753570.3 702392.7 451164.6 760743.2 563444.6 574080.7 471015.7 370652.9 506220.7 502556.7 434141.1 561567.6 416741 343249 447693.6 587737.8 481107.9 437169.6 456149.2 272363.3 485492.3 322965.5 418400.1 335005.6 428675.7 338981.3 432465.5 227747.2 449954.4 426949.5 328616.4 494696.9 319026.4 394233.3 336128.6 700096 422362.6 498261 514350 457717.8 478987.5 219829.7 288496.6 403418.1 515592 419033.1 341631.1 513812.8 330417.6 499117.8 710752.1 497305.7 495781.5 633131.8 549403.1 443762.2 458639.6 Dodecanoic acid 805452.8 715288.3 379896 569007.8 427210.1 593434.9 324049.3 426335.5 358390.5 409451.3 281890.7 558939.6 366877.8 292076.3 549915.6 338012.2 358549.2 306755.1 532572.9 226134.3 355653.7 288967.5 378443.8 421944.2 295839.5 297108 324092.5 308936.1 335177.8 570700.8 370895.5 423469.4 291389.3 292677.8 328139.6 692397.6 364866.4 401308.9 408449.8 476068.2 381657.6 179983.7 344837.1 410625.2 395635.7 283169.6 301025.9 394871.6 245713.4 259863.6 486752 390046.3 372452.2 391218.6 369627 275347.5 402529 Tetradecanoic acid 7942218 4973362 2978560 2884441 2037286 3842241 1381007 2772877 1148396 1485325 1347358 5397054 1860017 2933586 4761288 1208635 1154864 1457313 4504608 542626.6 1959679 759924.3 1123076 1559078 742687.7 695167.7 892745 1870406 1452426 7273128 2364457 1290976 1000695 2152897 2651778 7495238 942145.8 1919772 1197904 5219050 1167402 826318.6 1712205 1658621 1291860 1494121 1253993 1145657 1201439 1271331 2131974 2162597 993462.5 1442725 830165.6 1084364 964094.5 Hexadecanoic acid 49278380 48492920 23343690 23060880 25033660 50489130 19972180 27757650 19851420 17420980 16368540 29946300 21936160 27659820 47605580 16637690 16114800 25552210 41490240 13427290 21218850 11136390 17892920 41255400 12718680 11365820 11375760 15777730 19930940 43039010 24114210 21137390 16383170 29841680 21883740 51220990 14839170 24433670 14589420 30720420 15501380 10028820 17484600 19653790 19875500 19527770 16935000 16045450 17729560 16138710 22898140 22571780 16721420 16490850 13702880 18663320 20752090 Octadecanoic acid 77504740 100955200 13660300 42429700 47605460 160018000 41325480 14247600 13421200 39566800 37668090 65018460 41709900 68660060 121404400 28335360 38198800 68331780 24968500 37222790 27973450 9773697 36403220 149234500 25598170 20694300 28250260 38561240 12512540 18194500 67595620 47776460 54023790 67001820 11001800 86148590 31550800 57801110 41054770 48321200 42125050 8599164 54741040 47067340 49897800 40433110 12613360 10773630 11983930 43954740 14793730 13857210 12346200 45291730 34755200 32195050 53961200 Tetradecenoic acid 610496 366202.5 133680.6 105465.9 72280.16 239161.6 35268.18 102110.5 41727.8 61227.33 38149.91 249480.8 47260.02 85720.52 186850 32451.85 44572.39 47236.9 157705.3 31289.82 70033.68 44121.94 36902.42 86411.74 37511.18 23634.93 26903.28 86368.54 111731.2 415790.7 94029.19 71184.62 57735.16 91595.46 101281.6 350155.5 48421.05 80371.88 43825.86 161048.5 46778.36 36074.59 71562.91 57221.33 45963.65 45222.45 81531.55 43946.53 104225.6 59505.32 70001.07 89930.99 84833.09 82174.27 43366.29 34596.77 95322.34 Hexadecenoic acid 29713540 17215900 8306066 7113394 6536074 12484460 6753012 9052808 3278151 2603224 2154908 13059750 3038502 9794894 12886790 3509400 2394169 3987403 8333914 1264285 4957506 1294644 2515910 7819812 2189576 818068.2 1476856 5587739 3648446 17595660 4244862 2846411 2188487 5678024 8154924 23316450 1538378 4139892 1393646 9341988 1370808 1993536 2492488 3369770 2951807 2418529 2909254 2633711 2655411 2250630 4129222 4443274 2389418 3740591 1383458 2501620 2043719 Octadecenoic acid 57459730 46569860 21292850 26239230 29077020 55037000 21541690 26234300 16635410 17311220 15848100 41918980 17837810 40603250 51278640 14324240 13993300 22500900 38699800 9328787 25558080 8031510 17319920 40156520 12224250 7180594 11256440 19538410 21225970 62006180 25126960 20828170 17645390 31755150 23606960 58796550 14061950 34189320 17301670 43207990 10723060 13141090 20740730 21686450 23023750 17832690 17669990 14319520 18183590 17985530 24226130 22487990 16312200 20253120 14277890 15640600 18048470 Octadecadienoic acid 73857960 92115530 26599920 27197050 40753840 135826200 29143550 27295260 18124500 20077390 21978740 62414760 24462150 53122710 148733700 21927670 22798730 55912480 60047240 11498910 29111490 11122670 17852580 118685900 14371470 9416586 11647530 19639500 21218540 50296020 32312180 27125390 21474590 46768170 24237620 77401260 16552760 39176840 12962930 52330880 13829920 13217560 21747240 28520350 26356790 26045900 24578150 18594530 21932060 23303270 25564300 28009670 17814680 27815970 17986870 21801950 24171630 Octadecatrienoic acid 6745958 10069700 1775759 1903647 3228059 18374940 2563279 2785972 695497.2 1206430 1295360 5275548 1667331 3712407 17547480 1529755 978723.8 4834348 3558907 656662.8 1989442 528865.2 1181437 3111981 853275.2 384754.5 301972.5 2183968 1713638 6693384 1648747 920497 749507.9 2028342 2653555 6866328 412320.8 2565971 544747 3942628 497766.6 751230.7 1342358 1423793 988539.7 1479907 838620.8 1003908 960464.2 833598.7 2220848 1913764 843438.8 1311644 288738.7 1278101 622037.6 Eicosatetraenoic acid 16344040 21248540 17294420 10955960 18274610 54808700 17041850 18336420 14887680 14198160 16201030 25573930 12082500 14072650 46305960 10709830 15821270 25820410 30753270 6192376 9518451 11927770 15771980 81321610 11048620 8570001 10502710 11337920 15351640 16253060 28121130 17790340 24278060 27567720 11875620 29324600 14503820 20782700 15076440 22453700 13983690 10142380 17866090 19553160 19741720 24435320 17351000 13394910 16462320 17360470 17157420 17517560 14096320 16302160 20645490 14416410 20822320 Eicosapentaenoic acid 2948212 9270761 2334383 1214768 3012415 16090530 3208178 2786608 2137276 2440753 2251490 3466185 1413335 2084023 10302030 1672252 2452019 6381984 3525631 942607.4 1443893 1656165 2420171 8236792 2060951 1449002 874011.7 1197357 1912515 1519189 3371870 2325456 3191072 3036207 1572853 3996049 2274544 2174573 1811257 2494743 1438815 952608.5 1901001 2837434 1843816 2386788 2288161 1459705 1918752 1527593 1942995 1930048 2355281 1668427 1841570 1446536 1635188 Docosahexaenoic acid 7307804 12282760 5928378 6293000 5736756 35918390 6214454 6636076 5439162 4867292 4950554 13983490 5277650 7950312 19430970 4038602 4465088 9481051 13266740 2180403 4027414 4114608 5838698 36764860 4252792 3437441 4295978 4918080 5499680 6262186 8991320 6950140 9157199 9858689 4948851 13281090 5058558 11054970 4944604 9053851 3735739 3967518 7136252 6481622 6484640 7367214 8365266 4550382 7252396 6353644 6856774 7217204 7119322 7040008 6468894 4882900 10179270 Dodecanedioic acid 151738.6 121330.9 383577.2 109879.8 93578.15 71260.62 60309 235905.3 83720.41 244320.5 74004.38 1223159 933139.2 0 67989.42 72039.24 92152.44 40615.11 83886.41 55241.84 149467.4 164494 84461.03 94025.12 72007.95 54525.05 250922.7 67392.15 295967.4 2090470 562457.8 84458.38 47195.1 92025.44 306501.2 484405.2 126974 2162246 1461990 735524.2 443812.6 120103.3 315788 408033.8 480096.9 139215.5 257845.5 334885.7 251356.3 652671.8 820107.2 582523.2 163731.5 66969.05 78497.36 86791.56 75693.49 (8Z-11Z-14Z)-Icosatrienoic acid 8215604 2872631 6573834 8764169 3507338 7988454 3918847 4071192 4172197 3297174 3525190 7533992 2797210 3520427 5006165 2341947 3099484 2119687 4960344 1268777 2829883 2466370 3507480 14277840 2548057 1629411 3564970 2260215 3293250 4034578 7415272 5209196 4625970 5951976 2369025 8372516 3637750 4832235 3758692 5785028 3134813 2306236 3007914 4050536 4414140 4273196 4026395 3925529 4968698 4852744 5380900 5635672 4338912 3411578 4624412 2720942 3794357 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid 1805966 2376789 1480326 1171850 1213191 6332998 1609280 1780702 1278340 1217903 1074144 3124769 1123288 1810531 3683115 1173548 1408391 1384347 2178539 504957.6 1035482 1141449 1226186 5381506 1248450 816647.9 898785.2 1128173 1324892 1662055 1987845 1753425 1409668 2547645 1255735 3403250 966414.2 2276980 1019655 1697957 857402 1005633 1087188 1482645 1438737 1340208 1385098 1296418 1589784 1185492 1444172 1583018 1726929 1515959 1043111 1091598 1389525 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name CmpdID parent medRt ATP C00002 505.9882 0.5513346 ADP C00008 426.0219 0.5828291 GDP C00035 442.0171 0.5699217 GMP C00144 362.0508 0.617267 dGMP C00362 346.0555 0.6544932 CDP C00112 402.0105 0.557932 Thymine C00178 125.0342 0.6727374 UTP C00075 482.9609 0.5426813 UDP C00015 402.9945 0.5574413 UMP C00105 323.0283 0.610741 Uracil C00106 111.0186 0.6727967 (S)(+)-Allantoin C02350 157.0356 0.6709595 Urate C00366 167.0199 0.6470566 5-6-Dihydrothymine C00906 127.0498 0.6535035 4-Pyridoxate C00847 182.0429 0.6744546 Adenylosuccinic acid C03794 462.0666 0.5343179 UDP-glucose C00029 565.0472 0.5577481 ADP-D-ribose C01882 558.0642 0.5817854 Phosphate C00009 96.96811 0.6067177 Diphosphate C00013 176.9347 0.6037391 D-Glucose C00031 179.0551 0.6477622 D-Fructose 1-6-bisphosphate C00354 338.9886 0.5674168 D-Glyceraldehyde 3-phosphate/Glycerone phosphate C00118 168.9893 0.5799537 1-3-Bisphosphoglycerate C00236 264.9516 0.5528381 2/3-Phospho-D-glycerate C00631 184.9846 0.5600835 Phosphoenolpyruvate C00074 166.9739 0.5658722 Pyruvate C00022 87.00729 0.639173 Lactate C01432 89.0229 0.6263297 Maltose/Sucrose C00208 341.1089 0.6603011 Mannitol/Sorbitol C00392 181.0694 0.6706417 D-Ribose C00121 149.0452 0.6678092 D-Rhamnose C01684 163.0604 0.623585 D-Arabitol/Xylitol/Ribitol C01904 151.0601 0.6654485 Citrate C00158 191.0187 0.5864258 2-Oxoglutarate C00026 145.0129 0.6898198 2-Oxoglutaramate C00940 144.0289 0.6136816 Succinate C00042 117.0179 0.5771073 Fumarate C00122 115.0021 0.5657822 Malate C00149 133.0128 0.5665783 Oxaloacetate C00036 130.9998 0.6105076 2-Hydroxyglutarate C02630 147.0287 0.5708812 Itaconate C00490 129.018 0.6848779 D-Glucono-1-5-lactone 6-phosphate C01236 257.0065 0.583227 6-Phospho-D-gluconate C00345 275.0189 0.5876775 Sedoheptulose 1-phosphate C06222 289.0329 0.5834938 alpha-D-Ribose 1-phosphate C00620 229.0113 0.5902681 S-Glutathionyl-L-cysteine C05526 425.0803 0.5968351 Ascorbate C00072 175.0237 0.6185929 Dehydroascorbate C05422 173.008 0.6740334 (5-L-Glutamyl)-L-glutamine C05283 274.1044 0.6035737 5-L-Glutamyl-taurine C05844 253.0497 0.6037581 Cystathionine C00542 221.0596 0.6358015 N-Acetylneuraminate C00270 308.0984 0.617084 N-Glycoloyl-neuraminate C03410 324.0936 0.6075365 D-Glucoronate C00191 193.0345 0.606155 UDP-D-glucuronate C00167 579.0272 0.5282065 N-acetyl-D-glucosamine C00140 220.0821 0.6737165 CMP-N-acetylneuraminate C00128 613.14 0.5575694 trans-4-Hydroxy-L-proline C01157 130.0497 0.6551428 3-Sulfocatechol C06336 188.9855 0.6802422 3-Methyldioxyindole C05834 162.0549 1.818372 Indole-3-acetate C00954 174.0553 1.802049 Indolepyruvate C00331 202.048 0.8616734 Quinolinic acid C03722 166.0166 0.647338 2-Aminomuconate C00322 159.0287 0.6387579 Glycerol 3-phosphate C00093 171.0052 0.596605 Phosphodimethyl-ethanolamine C13482 168.0418 0.632122 Sphingosine 1-phosphate C06124 378.2397 3.107491 Sphinganine 1-phosphate C01120 380.2552 3.687811 Butanoic acid C00246 87.04359 0.7119091 Pentanoate (valerate) C00803 101.0593 0.7157337 Hexanoic acid (caproate) C01585 115.0751 1.777107 Heptanoic acid C17714 129.0908 1.942086 Octanoic acid (caprylate) C06423 143.1065 2.044308 Nonanoic acid (pelargonate) C01601 157.1221 2.125849 Decanoic acid (caprate) C01571 171.1379 2.203865 Dodecanoic acid C02679 199.1696 2.388143 Tetradecanoic acid C06424 227.2011 2.658934 Hexadecanoic acid C00249 255.2325 3.066757 Octadecanoic acid C01530 283.2638 3.687925 Tetradecenoic acid C08322 225.1855 2.443656 Hexadecenoic acid C08362 253.2169 2.701888 Octadecenoic acid C00712 281.2482 3.107216 Octadecadienoic acid C01595 279.2325 2.758568 Octadecatrienoic acid C06427 277.217 2.533274 Eicosatetraenoic acid C00219 303.2326 2.656851 Eicosapentaenoic acid C06428 301.2169 2.471508 Docosahexaenoic acid C06429 327.2326 2.549892 Dodecanedioic acid C02678 229.1441 1.762502 (8Z-11Z-14Z)-Icosatrienoic acid C03242 305.2482 2.848896 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid C16513 329.2484 2.677349 METABOLITES_END #END