#METABOLOMICS WORKBENCH micaelaroy_20211228_061043_mwtab.txt DATATRACK_ID:3017 STUDY_ID:ST002041 ANALYSIS_ID:AN003322 PROJECT_ID:PR001288 VERSION 1 CREATED_ON January 3, 2022, 8:09 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 (Spleen) 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=AM11-1 SUBJECT_SAMPLE_FACTORS - 2 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM11-2 SUBJECT_SAMPLE_FACTORS - 3 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM11-3 SUBJECT_SAMPLE_FACTORS - 4 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM11-4 SUBJECT_SAMPLE_FACTORS - 6 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM11-5 SUBJECT_SAMPLE_FACTORS - 7 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM11-6 SUBJECT_SAMPLE_FACTORS - 8 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM11-7 SUBJECT_SAMPLE_FACTORS - 9 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM11-8 SUBJECT_SAMPLE_FACTORS - 10 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM11-9 SUBJECT_SAMPLE_FACTORS - 11 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-10 SUBJECT_SAMPLE_FACTORS - 13 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-11 SUBJECT_SAMPLE_FACTORS - 14 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-12 SUBJECT_SAMPLE_FACTORS - 15 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-13 SUBJECT_SAMPLE_FACTORS - 16 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-14 SUBJECT_SAMPLE_FACTORS - 17 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-15 SUBJECT_SAMPLE_FACTORS - 18 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-16 SUBJECT_SAMPLE_FACTORS - 19 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-17 SUBJECT_SAMPLE_FACTORS - 20 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM11-18 SUBJECT_SAMPLE_FACTORS - 21 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-19 SUBJECT_SAMPLE_FACTORS - 22 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-20 SUBJECT_SAMPLE_FACTORS - 23 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-21 SUBJECT_SAMPLE_FACTORS - 24 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-22 SUBJECT_SAMPLE_FACTORS - 25 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-23 SUBJECT_SAMPLE_FACTORS - 26 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-24 SUBJECT_SAMPLE_FACTORS - 27 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-25 SUBJECT_SAMPLE_FACTORS - 28 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-26 SUBJECT_SAMPLE_FACTORS - 29 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-27 SUBJECT_SAMPLE_FACTORS - 30 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM11-28 SUBJECT_SAMPLE_FACTORS - 31 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-29 SUBJECT_SAMPLE_FACTORS - 32 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-30 SUBJECT_SAMPLE_FACTORS - 33 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-31 SUBJECT_SAMPLE_FACTORS - 34 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-32 SUBJECT_SAMPLE_FACTORS - 35 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-33 SUBJECT_SAMPLE_FACTORS - 36 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-34 SUBJECT_SAMPLE_FACTORS - 37 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-35 SUBJECT_SAMPLE_FACTORS - 38 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-36 SUBJECT_SAMPLE_FACTORS - 39 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-37 SUBJECT_SAMPLE_FACTORS - 40 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM11-38 SUBJECT_SAMPLE_FACTORS - 41 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-39 SUBJECT_SAMPLE_FACTORS - 42 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-40 SUBJECT_SAMPLE_FACTORS - 43 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-41 SUBJECT_SAMPLE_FACTORS - 44 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-42 SUBJECT_SAMPLE_FACTORS - 45 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-43 SUBJECT_SAMPLE_FACTORS - 46 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-44 SUBJECT_SAMPLE_FACTORS - 47 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-45 SUBJECT_SAMPLE_FACTORS - 48 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-46 SUBJECT_SAMPLE_FACTORS - 49 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-47 SUBJECT_SAMPLE_FACTORS - 50 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM11-48 SUBJECT_SAMPLE_FACTORS - 51 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-49 SUBJECT_SAMPLE_FACTORS - 52 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-50 SUBJECT_SAMPLE_FACTORS - 53 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-51 SUBJECT_SAMPLE_FACTORS - 54 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-52 SUBJECT_SAMPLE_FACTORS - 55 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-53 SUBJECT_SAMPLE_FACTORS - 56 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-54 SUBJECT_SAMPLE_FACTORS - 57 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-55 SUBJECT_SAMPLE_FACTORS - 58 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-56 SUBJECT_SAMPLE_FACTORS - 59 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-57 SUBJECT_SAMPLE_FACTORS - 60 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM11-58 #COLLECTION CO:COLLECTION_SUMMARY At day +4 post irradiation, mice were euthanized and tissue was collected, CO:COLLECTION_SUMMARY weighted, and stored at -80C until further processing. CO:SAMPLE_TYPE Spleen #TREATMENT TR:TREATMENT_SUMMARY After one week of acclimatization in a pathogen-free facility, cohorts of mice TR:TREATMENT_SUMMARY were retro-orbitally infused with phosphate buffer saline (PBS) or 12.5 mg of TR:TREATMENT_SUMMARY iron dextran (Henry Shein Animal Health, Dublin, OH), twice a week for 2 weeks TR:TREATMENT_SUMMARY for a total of 50 mg of iron. After 2 days of rest, mice were then divided in TR:TREATMENT_SUMMARY groups and irradiated with 7, 8, 9, 10, 11 Gy of C-137 (n=5 per group). Total TR:TREATMENT_SUMMARY dose was split in 2 doses 3 hours apart. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Tissue was extracted in 1mL of methanol:acetonitrile:water (5:3:2, v/v/v).29 SP:SAMPLEPREP_SUMMARY After vortexing at 4°C for 30 min, extracts were separated from the protein SP:SAMPLEPREP_SUMMARY pellet by centrifugation for 10 min at 10,000g at 4°C and stored at −80°C SP:SAMPLEPREP_SUMMARY until analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 (150 x 2.1mm, 2.6 um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Samples (10uL injection for cells, 20uL injection for SUPs) were introduced to MS:MS_COMMENTS the MS via electrospray ionization with the MS scanning in full MS mode (2 MS:MS_COMMENTS µscans) and ddMS2 (top15) over the range of 65-950 m/z. Technical replicates MS:MS_COMMENTS were injected every six to twelve samples to ensure instrument stability (Nemkov MS:MS_COMMENTS et al., 2019). Metabolites were manually selected integrated with Maven MS:MS_COMMENTS (Princeton University) in conjunction with the KEGG database. Peak quality was MS:MS_COMMENTS determined using blanks, technical mixes, and 13C abundance. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area top MS_METABOLITE_DATA_START Samples 1 2 3 4 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Factors Treatment:Saline | Radiation Dose:no irradiated Treatment:Saline | Radiation Dose:no irradiated Treatment:Saline | Radiation Dose:no irradiated Treatment:Saline | Radiation Dose:no irradiated Treatment:IV iron | Radiation Dose:no irradiated Treatment:IV iron | Radiation Dose:no irradiated Treatment:IV iron | Radiation Dose:no irradiated Treatment:IV iron | Radiation Dose:no irradiated Treatment:IV iron | Radiation Dose:no irradiated Treatment:Saline | Radiation Dose:Gy7 Treatment:Saline | Radiation Dose:Gy7 Treatment:Saline | Radiation Dose:Gy7 Treatment:Saline | Radiation Dose:Gy7 Treatment:IV iron | Radiation Dose:Gy7 Treatment:IV iron | Radiation Dose:Gy7 Treatment:IV iron | Radiation Dose:Gy7 Treatment:IV iron | Radiation Dose:Gy7 Treatment:IV iron | Radiation Dose:Gy7 Treatment:Saline | Radiation Dose:Gy8 Treatment:Saline | Radiation Dose:Gy8 Treatment:Saline | Radiation Dose:Gy8 Treatment:Saline | Radiation Dose:Gy8 Treatment:Saline | Radiation Dose:Gy8 Treatment:IV iron | Radiation Dose:Gy8 Treatment:IV iron | Radiation Dose:Gy8 Treatment:IV iron | Radiation Dose:Gy8 Treatment:IV iron | Radiation Dose:Gy8 Treatment:IV iron | Radiation Dose:Gy8 Treatment:Saline | Radiation Dose:Gy9 Treatment:Saline | Radiation Dose:Gy9 Treatment:Saline | Radiation Dose:Gy9 Treatment:Saline | Radiation Dose:Gy9 Treatment:Saline | Radiation Dose:Gy9 Treatment:IV iron | Radiation Dose:Gy9 Treatment:IV iron | Radiation Dose:Gy9 Treatment:IV iron | Radiation Dose:Gy9 Treatment:IV iron | Radiation Dose:Gy9 Treatment:IV iron | Radiation Dose:Gy9 Treatment:Saline | Radiation Dose:Gy10 Treatment:Saline | Radiation Dose:Gy10 Treatment:Saline | Radiation Dose:Gy10 Treatment:Saline | Radiation Dose:Gy10 Treatment:Saline | Radiation Dose:Gy10 Treatment:IV iron | Radiation Dose:Gy10 Treatment:IV iron | Radiation Dose:Gy10 Treatment:IV iron | Radiation Dose:Gy10 Treatment:IV iron | Radiation Dose:Gy10 Treatment:IV iron | Radiation Dose:Gy10 Treatment:Saline | Radiation Dose:Gy11 Treatment:Saline | Radiation Dose:Gy11 Treatment:Saline | Radiation Dose:Gy11 Treatment:Saline | Radiation Dose:Gy11 Treatment:Saline | Radiation Dose:Gy11 Treatment:IV iron | Radiation Dose:Gy11 Treatment:IV iron | Radiation Dose:Gy11 Treatment:IV iron | Radiation Dose:Gy11 Treatment:IV iron | Radiation Dose:Gy11 Treatment:IV iron | Radiation Dose:Gy11 ATP 611792.5 164321.8 676079 288099 52106.23 460131.5 22711.32 79982.99 59129.71 217058.3 36883.55 139647.2 80170.68 10008.65 11511.13 18755.49 34189.7 0 25990.77 23817.91 112392.1 24708.77 49523.69 2092.011 15995.42 2615.433 8376.227 26952.7 68974.16 2127.902 34808.14 13716.54 10876.13 4521.762 17487.81 1382.245 0 1288.049 19232.13 4723.87 4821.866 1162.089 2196.332 1517.959 12623.52 9494.583 6116.911 2451.385 36795.51 10057.42 15643.46 12763.13 13676.89 17877.62 6172.344 12935.73 1230.262 0 ADP 1817241 1138523 1964872 1776537 744525 1886962 288329 650186.5 932975.2 752256 487612.5 1074420 641821.7 154602.8 216623.7 185472.9 269223 39837.62 421312.2 335890.5 688659.7 249622.2 494760.4 121664.3 204363.7 98282.06 148254.5 280670.2 463972.1 61755.79 455222.5 346433.6 301782.4 46074.31 321223 60481.69 59858.38 51636.8 280963.1 181626.1 147136.2 151601 174848.1 81775.96 98443.04 118716.4 113071.2 83550.26 571066.4 205132.5 256691.3 263698 248383 241096 120465 133273.7 30757.42 53591.21 dAMP 18219.92 15290.72 12790.79 18146.01 16528.98 16890.03 4095.44 16489.89 16341.09 15143.81 28341.94 21693.17 12270.22 8860.415 7578.049 8049.422 8403.656 10481.31 13687.52 23352.31 16071.59 7623.713 12863.52 9636.153 11232.72 10449.82 11736.9 7778.968 8929.613 11181.24 11390.48 24950.62 23531.87 5619.206 13768.98 8113.322 9110.513 12099.33 18839.61 19157.64 15441.93 16109.19 25897.17 9545.838 6228.544 1982.804 6086.949 2844.453 21605.2 20499.38 16456.29 7593.355 23949.58 6324.562 16336.07 12264.38 14493.46 19958.98 GDP 139797.6 55673.7 134720.4 156169.5 41203.86 123215.2 15289.4 51154.13 64705.18 44399.64 51220.67 69005.96 90785.88 16150.03 15454.68 5710.691 43752.25 0 21167.46 21743.64 62003.74 4842.17 52633.05 6842.432 5678.455 3201.368 11619.8 31556.69 64187.76 4558.917 54861.67 27523.6 17590.78 8938.856 39100.7 0 0 0 33370.75 4499.218 0 18381.16 4646.206 1983.941 4814.628 12984.18 2136.878 4879.488 27580.46 6875.141 11328.84 14259.47 6875.286 17299.95 4206.076 10871.29 0 0 GMP 1732909 3124264 1562259 1790947 3120694 1873684 1229256 2019995 3469030 1273703 2400472 1226363 2831940 1256605 2448430 962017.4 1475912 911693.5 2665981 3308429 1432837 3308712 2379744 2242536 825040.2 794216.4 1407308 1950964 1861177 1063855 1262080 1497432 2971082 1261363 1182434 1064681 1840755 1543727 2787374 2550596 3224540 2088648 2624402 1632633 1812875 1341561 1933845 1610494 3100829 3159291 2171580 3442749 2582322 3385402 658451.7 1515892 727587.9 759447.3 dGMP 9170045 8185834 10030290 16692680 10060570 10876020 9239516 12957910 11833580 7435266 17501050 15320580 15719360 7985914 7974602 7142018 9663124 7179066 5609276 13624210 12397380 6447342 11896140 10309160 8053826 5755988 7418602 7653514 14516320 4137021 13929860 15766150 13384560 5637510 10077540 2723128 7064202 6180130 10788530 9839556 7127724 18053570 9672419 2717741 4463501 2141453 5061596 4763580 8341584 9383575 2601109 9155763 7992828 7385918 921101.8 2798119 1030734 1370576 Guanosine 124972.8 267682 75091.02 117718.9 136885.8 159348 151968.5 226645.5 278927.8 150886.9 200357.2 113157 160957.9 269210.8 448998.2 227481.9 322371.2 449572.2 249221.6 295444.8 146944.1 223351.8 152697.9 540296.2 394703.6 494495.1 358379.4 617905.1 114500.9 93094.97 98071.06 190945.4 188978.8 256584.9 250119 457569.1 460081.8 394342.5 221004.2 228603.2 219421.4 285439.8 187052.1 365814.2 284116.9 358145.1 400216.5 427420.9 247659.5 342898.3 213570.2 278873 312318 359275.5 304347.4 321148.9 280311.6 486569.7 CDP 108264.4 27333.08 90203.27 97243.02 10679.84 70064.69 9783.02 35348.58 25531.3 62537.32 20663.68 38951.07 37149.32 14147.24 2882.047 7207.776 24983.97 1223.722 5457.454 7870.339 64908.55 6204.721 36380.77 1871.816 9123.417 4027.94 4700.282 14555.09 61369.41 898.7732 57419.15 20926.08 9765.536 7046.025 48175.99 0 0 3490.843 21880.82 0 2024.049 5186.325 1781.385 3006.999 4995.228 4568.319 3798.032 8431.774 3578.903 1937.021 10195.83 14456.55 1903.299 25619.88 0 2241.416 0 1863.863 Thymidine 310942.4 269830 248773.8 307037.7 285181.2 207919.6 252167.5 281779.7 213063.2 61031.28 62952.11 107387.7 51124.48 79941.02 81976.94 117237.9 73973.23 98976.8 111991.1 65892.67 67015.23 37507.15 65174.69 92742.04 84445.59 92014.52 75006.12 52385.02 73438.31 79207.38 95983.85 122427.7 105293.5 64263 79984.05 136737.6 95193.56 96074.19 116664.3 127985.1 70954.88 84828.12 107385.3 107146.4 53439.9 80864.1 104193.7 108117.7 121344.7 104503.6 57303.37 91230.73 118988.6 91315.55 123947.5 81487.04 35342.36 129282 UMP 1490220 1705919 1320081 1930996 1948685 1638058 1397936 2586422 2857286 2565125 3791713 2258467 3421174 2767386 4232310 2917772 3141424 3226792 2846584 4019393 2205782 3446729 2956264 4163592 2748753 2636143 3847479 3173235 2814608 1678584 2530739 2912304 4115718 3063642 3197291 3144031 4120166 4000461 4030849 3920816 2966707 3325638 3643020 3167348 2446188 1906854 3114787 2717253 3319608 3818429 2143781 3883958 2873123 4647226 704670.3 1508518 1166392 905062 Uracil 5626742 4273635 3098194 3643839 3694530 5240220 4463369 3025899 3009898 3177908 3162085 4620570 5234504 3441812 5593218 4391372 5445724 3376278 3702158 3650787 2286810 2264193 2949539 3588191 2712986 3228477 3038426 2938173 8691607 2295258 6153958 3810975 5217950 5115484 7826522 7968148 6552206 7814218 4623044 6344934 3700607 4915446 5174882 6030634 7438368 9335783 8413417 10162780 5338626 2796608 3980674 8071220 4216208 8569188 5794270 6931320 6820734 4762020 IMP 1809887 2951716 2120166 2431280 3812336 2010023 1650016 2883536 4430986 1082628 1439928 1157045 1909098 1322402 1304705 723701.7 1328658 1043124 7436262 4095783 2227155 6937020 4077271 2564478 914362.2 768386.8 1021687 1973379 500060.5 1000778 880452.8 1022956 1533844 466094.2 506550.5 218759.4 544811 507637.9 1757912 3539665 4814490 1641374 2535454 588167.5 754750.3 339118 858639.7 501251.9 3133236 3002830 5688046 3314561 4159745 1001902 295627.3 1001629 382769.8 585047.9 Xanthine 21376320 17784190 12377850 15541140 22433620 26882350 23605520 14784580 16943870 7337866 10598880 14679950 12413600 8572685 17131330 16352250 15443680 14814740 18549100 18838340 7768482 10502800 11316000 9092283 10594380 14380390 11822780 9053063 11712550 4894056 9043953 3362902 5072108 5939410 9779265 16168420 5965370 9330114 11275880 8573998 10228370 7659514 7887116 19305020 16267340 37849060 22870740 24805030 13324480 5803146 12800140 16311220 13640370 21841580 19483610 24882090 21557470 25386160 (S)(+)-Allantoin 693411 859888.2 561312.6 869813.2 710369.5 1261263 857720.4 865478.8 954583.7 478757.7 1212475 791194.5 370781.4 336306 661333.3 694312.8 454145.1 519883.2 460849.8 440149.2 387055.9 565064.6 492287.2 780386.2 451251.2 542213.4 482050.1 502749.4 750095.2 710450.5 808408.4 1085927 2317725 981751.5 950186.6 1427102 625812.4 1491601 550644.1 1119239 799218 1187015 1034174 698875.9 380447.6 768509.9 601512.9 465041.6 815318 580318.2 641092.1 430809.6 897770.5 638347.8 650035.6 457291.1 475783.2 621146.2 Urate 24711430 18138080 20639760 13982400 15025570 20615650 11880950 21156060 15024490 35145530 33489400 26506740 22041600 27790840 21756400 24901000 24085100 24622310 24703880 28015770 19858470 22457060 23333760 18786030 18731470 17959070 18748200 13824480 35965720 14494330 39165930 36796760 35700640 39492200 45299590 46519620 41672470 51275710 27819560 32088530 45075920 40279590 48031070 36286550 35264080 38358720 34382500 30587580 44174940 32006910 36754860 25608620 28135120 24498660 33407740 32292020 31910000 23378020 5-6-Dihydrothymine 584939.4 521606 595218.9 609533.3 674280 670605.6 514449.7 596095 499166.3 1369585 1127558 1291872 906623.8 714748.5 696594.6 642360.2 662611.8 652683.2 1368596 1121896 865861.8 710894.8 832676.8 788800 542487.3 478801 534769.3 610009.9 1427467 954705 1362182 1606069 1586004 919885 1320241 1092682 633655.7 1189072 1435466 1338844 1294333 1595899 1520505 911169.6 963802.6 910080.7 922958.8 855351.2 1366370 1160986 1266324 1046574 1443362 938462.8 720113.4 986683.1 764822.9 637422.2 Adenylosuccinic acid 108489.1 810788.9 86252.44 107496.8 587795.4 96349.97 24383.44 127723.7 266485.6 26831.53 79065.55 24750.61 204437.8 14391.11 145736.5 7596.057 41922.07 2163.173 156992.1 102981.7 37998.95 101682.8 66892.32 51587.27 9245.821 2481.605 16809.2 94192.88 87966.91 19093.46 30924.92 15274.36 71832.53 12340.4 19049.49 11948.65 13737.31 16243.5 91976.98 102661.2 119429.5 45019.34 109484.3 48685.19 69907.45 120638.4 76847.04 86380.84 159090.9 68899.41 208788.5 278164.6 126021.7 337975.5 18433.94 109096.6 22654.47 11736.47 UDP-glucose 663497.8 480357 539692.4 681454.8 572420.9 488107 464055.2 656210.5 710418.9 687323.3 810901.1 607006.2 750319.1 835460 856714.2 627223.1 907539.7 722436.9 922328.3 908069.5 1125314 662423.7 978717.7 1425351 1154805 823578.4 914364.9 1508046 744855.2 282678.8 617232 637287.2 668146.7 493705 766329 475802.2 750147.4 540360.9 873840 741774.3 593568.8 570980.9 533850 679666.4 495769 497475.2 652794 590414.8 849946.1 861838.7 817277.7 799444.9 749489 1053731 569301.7 771270.5 409583.4 544010.4 ADP-D-ribose 610405 123790.1 708596.6 1113355 115900.8 561719.1 750214.5 985987.7 921800.6 625822.2 1290288 951480.3 1031132 447277.5 940589.8 377844.8 856200.6 818100.9 437957.8 1449246 843645 578564.5 1077346 1217542 568210.4 561629.2 777990.2 746778.3 425660 260718.1 677085.8 857136.6 1113656 512744.1 688856.4 882401.7 825311.6 859362.5 792169.2 664593.1 285971.5 1325132 580833.6 665010.8 300624.8 101062.8 696663.9 614223.2 871926.1 1276470 107461.5 640597.4 753291.2 459996.2 13400.04 111367.9 42153.48 218361.8 Phosphate 51731750 73501460 39035920 42921840 56471640 40874970 25668190 35582120 54508590 37866910 52566700 49480820 56119730 23746080 31716990 22412990 20556570 17546530 62039000 43842990 35917440 46284720 41831630 30835670 19435690 15756800 20921400 25347280 47325410 35156770 49316420 52461090 62218210 20891850 32599500 21367150 18972230 24133300 57352400 52622990 55210840 54608270 62554320 24947870 32536540 31323400 35460030 26751920 63092780 47806820 52359460 61379910 53646910 45604620 32916470 39826910 23317420 23129430 Diphosphate 4922208 7113662 4910768 3671583 5493024 3965736 1829728 4115304 4352338 4474712 4544920 4178222 5262628 1686589 2541914 1347413 1351535 1093567 5457638 4177286 3339464 4254960 4280756 1883957 1276696 920013.1 1316208 2144358 5040420 3401312 5134398 4141845 4935434 1632514 2706767 1292395 1154957 1941294 5525396 4778328 6325660 5176848 4361590 1620752 3296624 2993303 3045827 1829098 5270194 5037330 5850302 5061084 5810486 3442364 2596517 3292383 1922541 1367569 D-Glucose 2893031 2542022 1961617 2957467 2595572 2839929 2089495 1902816 2623195 4140056 8239888 7085854 3944356 4502800 5153460 6630800 4713228 5938454 7596516 7292496 5669508 5537566 6304770 8083622 4946714 5489616 6490100 2833013 5316454 6477898 6925954 6952548 7084524 4432898 6269398 5285322 7492002 6848444 6521408 7141522 5955208 7699616 7078076 4495198 3606329 6721816 5839980 4260910 8477164 6747152 5246018 5708534 8907896 4183072 8445029 5434770 4348727 6943356 D-Fructose 6-phosphate 1718940 2275770 1421851 538386.8 2467364 3151843 723604.8 763051.2 1085131 3371196 3554918 4167928 2486738 1079155 2842965 2575911 1699952 1126547 5654400 3734046 2180931 4283054 2987632 1753331 2057791 2200301 2343724 1999656 1653194 1522485 1327896 1553349 2369784 1140982 1301747 1348312 1381729 1147602 1629673 2039466 3089530 1049854 3164664 1948500 2645419 3858645 2608166 1728106 4052336 2063994 4693112 3573450 3824114 3459644 7406532 3944963 3754940 3938123 D-Fructose 1-6-bisphosphate 348435 2176928 202612 170229.6 972078.7 439604.4 14595.56 157982.7 401826.2 132610 188010.6 119458.2 438142.5 25644.43 87929.23 31706.51 47407.46 21527.22 504222 144596 198697 137961.1 156838.4 19380.46 23332.06 34886.83 44536.39 218532.7 100281.9 16577.23 59504.82 24762.59 34196.59 19586.6 36558.48 27733.99 35852.65 25003.04 60892.94 28056.91 50183.58 23293.93 28439.76 19663.54 43780.27 36826.11 37871.06 5717.837 348206.1 23007.64 124884.3 103434.9 77830.99 65165 48564.55 66982.7 15832.08 22259.65 D-Glyceraldehyde 3-phosphate/Glycerone phosphate 460093.6 1487453 306609 363336.2 1259782 469698.3 180010.2 428868.3 737247 335575.3 676988.6 455981.7 474395.5 230478.3 428425.5 261750.3 263518.8 209027.1 1477536 821494.8 291373.7 1159098 598137.7 462764.6 272523.6 236108.2 287307.3 227361.6 202297.9 455255.3 219884 216902.5 593969.8 153095.4 147753.7 184340.6 277707.5 227872.2 471040 780416.4 928446.3 337158.7 940784.7 272849 475266.6 551802.6 482885 247295.3 842526.8 778299.1 1127290 776017.6 812105.2 331269.1 599376.4 724048.7 705349.8 729415.9 2/3-Phospho-D-glycerate 529739.1 409153.1 584423.6 354215.2 288053.8 860263.3 169179.8 304870.8 341499.1 827500.2 352436.8 644104.8 708743.3 108540.3 428511.2 118576.8 255642.2 30609.82 227884.3 299992.4 640458.3 228541 584599.7 133142.7 255514.6 135409.2 185648.5 584137.8 582975.9 122395.5 409317.9 185297 181258.8 48156.25 141009.3 32212.64 26670.65 43282.54 484659.5 154566 151034.7 171332.9 93643.85 133550.6 163034.4 99748.4 202025.3 235923.5 228997.2 161936 190532.4 505405.2 289714.6 322205.8 38995.32 102360.1 31628.8 9918.993 Phosphoenolpyruvate 94366.15 57701.83 76766.95 54234.44 38855.84 174440.6 27175.7 37608.25 41824.94 97084.62 40952.14 76570.51 31384.6 24187.49 41951.27 41442.38 34600.68 12588.47 8903.758 14018.66 40756.66 28263.05 15469.54 21029.93 38847.21 26705.87 29948.92 42851.63 32371.03 6370.182 35443.81 26814.55 29481.1 8761.552 31878.42 13999.88 11981.31 7025.6 14218.54 16504.73 15815.38 8121.332 14887.5 20495.74 23712.55 9456.667 25308.42 11692.44 12247.93 22613.27 19846.95 12414.8 34796.77 20608.16 25113.37 9334.079 10840.66 20579.26 Pyruvate 3843277 2965007 3254829 3159111 2324693 3156659 2185045 2368244 2702674 4486926 5695168 4720436 3245240 2159764 2587657 2479343 2151955 3231748 5762062 6043262 3474962 5424536 4497726 2599272 3048314 2507006 2584408 1896932 3529249 2007442 4455054 4510114 5593392 2165830 3335413 1820105 2692438 2768165 3411522 4495474 4170168 4106099 7438476 2200342 2111770 2237932 2626832 1710341 5184694 4261383 4387070 3034046 4596428 1939992 3084975 2933977 2261703 2202737 Lactate 149167200 180947800 161766700 150175600 175817800 204425500 186242600 161310900 166006000 168868400 244808800 245278400 178875600 153626500 168082500 187123800 181067100 176152400 185669100 205923600 159422200 181703800 187803600 176198900 156507200 164970800 152838500 106676500 159972000 120286300 217223800 207009200 279246900 157235600 146316600 184572000 188448400 189164600 177404200 202372300 200132700 226016100 266585000 154022300 150310800 174039300 202205700 166897900 234614100 201127000 154258600 202237000 200103100 164357200 177065000 174592600 166678100 99572000 Maltose/Sucrose 6309.506 6625.343 6610.244 0 11660.56 0 10148.29 0 8231.589 35934.29 166951.5 6662.903 19944.39 3060.777 51313 44164.17 17146.38 0 32439.27 33042.15 10686.22 48366.73 29562.09 75837.66 13644.61 54114.16 60580.63 45006.42 17114.58 22949.87 18997.25 6403.51 19828.54 10700.84 1484.753 9903.677 8876.079 8044.417 24280.13 9798.911 0 5881.21 10752.03 28893.03 34875.43 127851.1 37479.02 51387.36 38976.18 8361.399 9353.288 20306.27 23523.47 34006.86 72529.98 0 14438.69 0 Mannitol/Sorbitol 397824 413967.6 408729.8 313399.4 355619 409859.2 283863.2 242119.7 218945.3 546780.6 438018.6 545904.4 400578.9 309886.8 393065.3 411038.3 349349.1 388831.1 506356 554264.8 296918.6 737968.5 394558.1 304691.7 259855.6 320737.4 282387 559972 742238.8 331241.6 643242.1 640417.2 740832.5 508907.7 881405 864240 473925.8 673474 528869.7 630478.2 733953.3 759081 643651.1 727249 566939 919519.2 788719.3 1116690 641948.7 586549.8 588572.8 642536.5 678983.8 642964.2 569384.3 648518.6 724079.5 624920.3 D-Ribose 104215.2 112916.1 103699.4 90068.1 114677.5 139965.1 101700.4 75019.09 70658.92 169995 146258.2 142315.4 125311.1 100296.3 115294.6 127970.4 116433 157167.2 156526.7 127882.1 100617 92684.81 89645.71 146987.8 101346.9 119115.8 121159.9 93478.94 157450.5 85805.46 173645.7 183301.9 188279.5 150809.6 228655.7 279939 138361.1 225081.9 145727.2 212050.2 196995.2 218232 185890 192412.9 150425.1 211810.6 219239.4 256018.7 228141.2 152033.5 193074.3 187892 195517 224590.9 332013.9 208615.6 227482.7 229019 D-Rhamnose 81907.78 65174.91 45245.84 79501.9 77681.25 83117.81 75132.07 48982.39 103405.3 30870.62 69482.46 80254.54 44567.13 45809.48 72769.28 84125.05 60736.21 63490.2 69779.76 50749.71 44299.25 30780.86 32958.3 84520.51 90319.37 87347.3 87271.1 41427.45 60683.04 36217.25 52270.12 65357.74 72267.7 54226.66 88070.07 77599.55 67363.45 60667.27 53478.72 82665.2 49223.23 81908.73 51426.44 65939.25 37672.32 56939.62 82767.18 60804.52 81117.65 72380.07 55672.53 61513 41274.97 98488.88 85286.7 51960.81 41781.73 65899.71 D-Arabitol/Xylitol/Ribitol 326874.6 317419.9 242166.6 317531.5 284304 259140 247929 243079.9 248395.7 103219 218279.4 188362.1 175946.9 188364.8 236451.1 217975.4 181727.3 230069.7 196369.7 143430.1 107712.5 114938.4 139505.4 173690 173194.6 175559.2 200199 104977.3 251445.8 170610.7 218098.2 266442.8 263521.1 266920.5 302949.7 345140.5 265330.1 272805.3 352648.1 254053.1 167510.9 304186.4 310282 249916.1 203227.5 295926.7 249052.5 308582.2 326652.6 181975.5 168729.3 209045 271384.8 291661 291546.8 222164.3 258085.5 203934.9 Citrate 8579039 6583972 8734436 6500644 4507484 6256082 1822173 5560134 5034258 11392560 7707768 6135032 8240344 4706680 3908827 2635337 4774974 2813832 6265048 6799706 8536631 7074084 6569318 3001807 3504151 2196355 3507421 7028900 7182376 1444464 5474726 5905794 6310918 3050607 4002653 3133696 3583327 3515031 6274498 6277394 5370173 6398510 7134392 2910831 3083739 2729975 3264879 3915021 6535738 6215948 7103564 6717776 7865180 5148990 3680444 2967067 3068492 2595174 2-Oxoglutarate 705570.4 683497.6 524206 633241.7 685307.2 682507.1 570529.8 651183.2 716313.3 528313.1 620468.8 652073.2 584201.7 588919.4 670969.7 738906.8 515345.1 725428.2 753442.2 729236 502797.5 502992.2 525388.7 732756.9 638378.7 815837.4 572600.5 426857.6 374055.8 154435.4 606440.8 652776.1 651893.9 460615.5 909662.6 578848.8 820307.7 812153.6 592836.4 615963.7 553470.7 922494.5 681274.2 507008.6 471606.8 711783.3 764093.3 643483 740016.3 645895.9 574978.5 481502 664585.2 451183.5 626776.9 580799.4 679030.7 900332.5 2-Oxoglutaramate 62551 45923.55 72993.59 58722.31 72198.73 98602.63 90545.52 69328.9 61879.19 69178.91 90774.78 58060.69 54600.36 66183.64 69864.41 84272.06 84958.3 68284.7 60379.68 55085.22 60828.58 81562.78 90264.18 69149.34 57561.69 57873.84 74852.69 73548.65 91689.8 60830.46 109913.8 89771.06 89627.99 77879.03 71194.14 78208.13 86083.57 98858.73 92758.12 67991.89 74999.41 89899.79 93939.21 87835.76 71688.7 84165.29 94124.46 86162.02 83417.99 74288.88 57107.66 80175.13 71558.1 100857.3 65157.25 64137.61 71077.49 66063.95 Succinate 6515782 3091255 5734334 7693878 2654707 6594974 6743294 6290000 5926756 2346960 3334040 3633989 6350756 3581076 3961756 3632804 5396982 3877213 1019532 3015395 3414725 1092277 3016850 4005787 3234153 2736976 2607494 2781919 9944105 2622213 6528362 5454304 4477716 4242504 4852323 3603395 3302402 3639976 5518162 2826476 1444104 4846740 2641204 3603462 3799745 1950556 2210915 4929374 2422773 3250358 571986.7 3115009 1616744 4395624 408873.1 1081199 572137.9 835807.2 Fumarate 1889727 2650968 1286103 1350949 2506957 1735744 1153865 1174203 1374679 1766333 2363054 1834967 1630524 1259282 1962944 1871378 1439053 1608783 2349014 1779956 1293950 1444792 1393486 1436109 1398749 1064184 1112734 1118865 2289399 1093716 1615664 1563246 2530633 1005341 1708647 1443405 1664613 1494111 2286386 2345471 2340741 1479119 3356889 1740297 2064432 3484090 2248731 1685561 2706626 1400291 2856266 2823346 2416757 2978432 2601024 2839634 2043406 2452436 Malate 14406130 17649320 10784430 9541859 16005500 15696590 8617696 8063664 10503310 16240170 20383270 18975260 14989650 8843205 17298410 14892210 12624330 10647050 17190680 14035640 12731320 10814670 13599360 10146320 11609040 8510789 10488400 10250120 20157820 8137280 18164400 15331610 19452620 10190550 16209140 13278650 11759930 14496520 17428850 17212830 15451450 14330070 21440700 12281960 14461890 19965440 16200790 13282740 19780470 11299080 18121170 21344740 19712880 21439240 14859670 18136780 13542640 12517940 Oxaloacetate 33202.46 33248.59 36557.24 36421.55 17549.69 35422.89 33047.94 20237.12 34551.36 16546.36 21582.8 26847.08 40969.56 22370.19 24938.27 39549.34 40365.4 35159.91 24108.16 35927.63 32845.05 32782.17 51023.31 28029.17 35203.15 38191.97 54553.88 30332.98 45049.31 13263.58 28806.83 30654.17 43842.99 39521.12 50713.78 43879.64 45248.02 35972.54 27267.49 26688.47 32898.63 31697.32 34304.7 46433.97 28709.43 25967.37 42458.58 37372.43 46248.08 38233.23 39530.11 40411.19 29465.31 43070.35 47763.62 46883.39 49661.53 38602.68 2-Hydroxyglutarate 657291.2 404313.8 434481.9 398256.9 386578.9 566901.9 457309.3 480421.1 462146.3 615465.8 864040.2 714025.1 930521.5 651384.2 859239.8 660489.7 774016.1 563417.2 502277.9 578841.8 764917.7 398785.6 633510.9 616857.8 681858.4 429661 604805.2 755622 1414948 500815.8 1153171 840031.6 1025377 976184.2 1499293 891739.5 838778.4 1163011 1048945 963821 638169.3 793980.7 937800.9 836410.8 848470.3 880978.2 993752 1036204 777185.2 576256.3 801126.2 1067170 593747.8 1364612 646050.8 757709.3 682394.5 720307 Itaconate 2082032 1668063 1280510 1989748 1607277 1970673 1723008 1663467 1985284 1218484 1840789 2006176 1334154 1637140 1854453 2085134 1651679 2346626 2067528 2046136 1412562 1198602 1455176 2346195 2091258 2464332 1820243 940246.8 1188857 547852 1876573 1938054 2000985 1457282 2258199 1958842 1716345 2530939 1491413 1762118 1529878 2858903 2172088 1604274 1270432 1931865 2497179 2096776 2386578 1924145 1614540 1662297 2068269 1532827 1777147 1766635 1919736 2625809 D-Glucono-1-5-lactone 6-phosphate 6146.543 8648.871 9817.878 2360.265 26458.13 31367.45 8715.063 1331.521 8261.585 27776.5 31515.41 38466.88 25611.63 6683.156 22993.62 29228.89 7944.497 8751.113 55187.73 18042.8 22241.53 33609.76 31749.81 20369.71 20445.89 20580.66 19301.93 12064.27 13973.33 24266.71 4495.234 15207.47 22044.88 8243.113 8411.222 8428.419 14602.21 12836.09 16320.16 21096.13 24514.5 5826.126 32935.46 20543.97 21430.22 41551.54 29886.99 16196.62 33962.75 13243.18 40599.31 21062.22 46505.86 37641.92 63717.36 34011.96 39338.57 41093.84 6-Phospho-D-gluconate 34680.44 92246.16 19278.9 13122.75 104901.5 62365.48 14454.15 13337.33 45510.16 50161.46 45579.91 43059.76 32442.13 21356.08 42468.14 54514.97 29991.98 34498.47 160513.7 70596.56 39142.75 77822.13 38908.43 19991.73 41469.38 21377.12 30578.73 26668.88 91037.23 13912.47 59442.59 31404.37 46511.23 55522.35 61838.3 42718.7 38166.99 76333.45 38638.86 38677.54 23729.55 43124.86 80533.43 44703.54 42820.21 120475.7 72585.23 42054.24 67302.98 19635.68 58690.85 68178.04 65426.45 84527.28 49069.18 60753.46 63902.22 28787.84 D-Erythrose 4-phosphate 62358.06 72228.66 65394.86 48634.19 82256.63 77242.95 62853.06 77941.4 77066.97 80904.63 67017.5 80326.26 50620.18 38525.84 80406.34 82616.35 80088.31 51528.38 73578.28 82503.71 48188.02 88037.59 65517.45 65750.86 52078.67 50227.96 50274.03 52690.69 27085.93 43079.6 41639.25 40986.3 59164.48 48758.89 55520.96 46480.5 50441.72 62103.73 50154.75 62244.75 62104.89 54533.95 61095.89 57380.08 27400.7 66106.5 63810.2 49632.62 72672.13 73612.03 72336.09 68192.33 93330.13 65161.82 81327.23 59463.14 85835.38 97524.48 Sedoheptulose 1-phosphate 398171.8 1232956 319939.5 225023.1 1015472 628293.2 185145.6 324883.9 521966.8 508980.9 659980.9 663536.8 464335.1 163919.8 517418 291028.6 198952.1 177394.8 1324318 642014.8 246183.3 938724.3 482850.2 367027.9 198698.8 207372.7 246888.4 231561.2 526689.1 525783.1 305961.9 439546.3 681932.2 173882.7 259484.2 217305.6 320498.7 282306.3 512436.8 825252.6 1126806 325846.7 1157660 324754 619535.2 771133 498713 341730 919730.6 522002.7 1826666 788536.8 684094.3 547765.7 1045705 784357 563109.8 716718.5 alpha-D-Ribose 1-phosphate 816842.7 4272174 553294.9 1005343 2333556 722624.8 355608.4 1114341 1578178 777206.5 2532853 949223.4 1561581 1029688 2770710 450388 676171.2 594281.2 5625174 2714892 892057.9 4503806 2086633 2677874 614262.7 480228.8 1006813 832098.4 1083615 2510389 875607 1056906 3161618 761584 801093.8 1143945 1669826 1326154 2685178 4397230 4498672 1879483 4264370 1689839 2331452 1780343 3043321 1453465 3927203 3329538 3784295 4501790 5494414 2307382 2052825 2571520 2677241 2480856 Dehydroascorbate 3240845 2955167 2336286 3121727 2422460 2753567 2774293 2775789 2940281 2146320 2932665 2986289 2830545 2813927 3152739 3278710 2454587 3761906 3184015 3553492 2397408 1819048 2400832 3533881 3309341 4133002 3036487 2061120 1927175 435201.5 2700116 3228484 2961266 2525350 4404128 3177234 3608136 4079787 2415179 2893023 2772006 4444558 3096201 2886276 2233345 3530533 4479918 3539655 3568497 3025386 2715551 2109401 3270975 2533026 3012569 3231679 2863974 4281276 3-Hydroxyisobutyrate 1298234 1732636 1209247 1331522 1179702 1376258 1211850 1070208 1086523 1195029 2225301 1731798 1754572 907547.3 1365884 1120462 1557904 1482791 1380071 1450252 1335744 1425222 1649452 1446970 1400771 1097613 1239859 2480050 2020455 1154029 2893927 2411800 2950369 2397754 10238780 2271202 2437836 2371570 1742848 2655326 2423517 2765856 3272866 1786520 1680762 1831175 2158854 1971823 2140391 2267456 2230985 2285941 2791615 1876460 3119413 1690602 1489308 14972570 N-Acetylneuraminate 412992.2 266502.5 322075.3 291781.3 283032.9 414879.9 323455.8 226300.4 219850.5 704058.5 648956.4 881034.5 550114.2 301719.2 348780.5 452708.3 311381.4 529185.9 728544.8 945660.3 466961.5 656192.1 691191.7 375934.3 350839.6 321174.4 338369 273631.1 519867.8 468308.8 833153 854163.2 1070651 344056.7 468902.5 584446.6 423064.4 550733.6 610340.2 944753.2 717583.1 804928 1012007 516511.6 389701.1 520284.5 477525 489834.2 1008861 694617.9 551732.4 481564.6 757119.7 338854.9 615818.9 395220.2 494949.2 522638.3 N-Glycoloyl-neuraminate 323458.5 256732.1 293324.1 283511 246491.8 360920.7 324312.5 290956.3 267250.4 525885.8 519742.3 629568 712422.8 428297.8 420629.5 545417.6 421176.8 615632.3 676070 701204.8 469913.4 536319.6 545583.3 625882.4 419347.4 507762.3 454255.6 273613.7 381591.6 383139 619277.6 706871.2 770759.8 443510.4 941262.2 422202.8 595285.4 659947.6 508315 995770.5 537178.7 747258.5 831418.3 397623.9 378281.9 359487 603082 333675.4 700831.8 625912.8 573992.6 442942.3 758300.4 323316.1 591489.3 573166.4 541062.3 770964.8 alpha-D-Glucosamine 1-phosphate 190712.7 184843.5 201556.6 170567.8 153688.1 193524.4 214978.9 227134.3 203480.8 209776.8 217753.4 236952.1 170784.2 241339.1 205601.6 280839.4 265690.4 331561.3 216585.3 238878.9 199561 160762.7 160354 246566.4 286266.2 274951.3 221787.2 167361.7 258455.7 168109.4 238391.4 248908.5 234064.5 255617.9 350089.9 500218.5 252462.9 341559.5 233783.7 242206.8 211834.4 200212.4 241446.2 286476.1 285493.2 297432.5 311222 315581.4 198571.4 235102.5 227839 238526.5 241422.4 254453.3 290731.6 295631.3 286261.8 363768.8 D-Glucoronate 231607.2 145226.5 179218.4 125989.7 190393.1 341835.2 255835 192399.9 198924.6 317556.8 298846.7 278393.2 152934.3 253551.5 386848.6 532315.8 342325 444989.4 279972.1 271889.8 171387.2 259634 217122.9 305736 296362.8 391972.4 441926.8 216263 194354.6 183412.3 364021.9 307442.4 330345.8 494161.7 625622.4 764523.7 573288.2 740068.2 199321.8 424453.3 277918.3 365123.6 418890.2 490452.4 447129.2 606927.8 623262.3 427211.1 320975.9 233299 246933.1 273634.8 280155.7 291060.2 691078.6 401895.1 779793.6 788035.2 UDP-D-glucuronate 140096.9 177508.2 82609.87 107801.5 140209.6 91099.01 43446.85 114927.8 119724.2 156491.2 149232 145390.5 171337.1 96059.91 92950.38 88299.35 179258.2 67459.54 163644.2 163561 148345 96732.94 97898.04 115761.6 87041.85 68474.26 70876.43 92993.99 114910.9 29449.58 79160.27 96277.96 102126.8 36105.27 93177.62 66460.09 59811.94 54343.91 83440.34 125896.7 102843.2 96988.01 100721.2 68027.52 61349.04 75892.66 67223.09 66992.79 100097 115705.5 157194.6 115839.1 124767.4 86741.2 78145.15 117143.9 97974.98 117489.5 N-Acetyl-L-citrulline 38989.74 7853.601 5088.843 7672.855 38109.27 14561.48 25056.44 19758.11 32581.91 36649.25 64161.89 44414.33 97649.53 36416 86682.48 46216.46 58199.41 43529.4 36432.89 40411.17 70978.43 9182.89 59522.72 46502.08 51367.29 30185.92 52834.29 208759.8 120405.4 28141.34 61612.58 47974.27 67362.7 33309.13 58681 70603.06 27371.4 49141.75 76101.57 32572.07 47740.48 45140.29 67547.02 137970.5 88086.43 114049.7 62324.05 247670.4 67770.47 54495.41 35847.54 116926.5 48602.11 216171.2 31112.77 86313.81 47031.5 32279.39 Taurine 240098100 248866400 236588600 259501600 275105300 272156400 258932900 256598500 238342900 208612400 266256300 292536200 209337300 203964200 238461900 248206800 230499500 256719300 265623000 258168100 203410300 206471200 220763700 259649400 229012900 246911000 227707500 186217000 231573500 163175600 247349600 285886100 277440200 236296200 272229900 262021200 238292400 271009600 233053700 268004300 232591000 294034300 283576100 224006900 197960500 239593000 270071900 209883900 268358500 239321600 231494700 208909400 289088700 199007000 260406500 243038300 239095200 252641600 3-Sulfocatechol 116818.7 131059.8 128302.2 92620.27 49569.39 152072.7 90005.09 114816.5 73848.3 71349.06 144903.8 96277.44 99929.69 17414.34 92483.91 75882.5 121638.8 105614.4 17656.08 70912.65 46431.46 78053.8 57270.73 33679.16 13614.02 29226.6 71091.97 8600.544 79693.19 31414.85 220787.2 163215.1 251130.7 24221.33 0 64828.25 21862.11 170768.8 155429.2 161946.2 158411 260026.7 205365.4 67653.37 83634.43 65428.55 91305.04 52435.79 80667.9 74810.7 54398.23 113573.8 105676.4 36006.29 29502.45 3941.613 13006.54 0 Quinolinic acid 4053826 4739712 4069057 4318956 3644121 3719551 3130631 3207153 3167241 745137.5 1272111 1073207 728056.8 960357 1038119 865236.3 793002.5 915670.5 806189.4 766599.2 628023.2 580466.3 629516.5 877279.5 728148.8 701722.1 661729.5 612587.8 744404.7 576608.9 1298409 1235210 1090723 1246293 1908504 1933429 1553939 1597366 794889.3 943744 863295.7 1416358 961020.8 1277487 639696.6 1390306 1084464 1225258 794997.4 849039.9 725790.8 700928.5 888706.7 540203.1 1110107 707890.7 701396.9 959820.3 2-Aminomuconate 22558.1 46536.86 23566.04 32724.16 34265 41345.3 31402.54 41877.49 29786.72 61683.3 62958.48 72527.95 46619.36 51716.88 55387.98 63239.35 62848.18 65768.95 61936.85 57379.66 42321.41 84486.23 61546.1 80129.51 57315.68 68132.73 68825.34 43608.21 62299.25 31549.1 81411.45 91882.12 43569.76 85351.96 77909.59 82516.8 92519.85 106709.8 63749.79 58368.55 70124.07 78925.37 101579.5 67454.62 70453.36 91939.69 85197.52 67742.04 93464.21 77780.38 66146.48 53950.34 60395.68 69362.56 115026.9 80073.54 94348 83247.62 sn-glycero-3-Phosphoethanolamine 1280911 1090186 1277878 1525362 951582.8 841478.8 1173714 1480877 1230286 1449174 2482586 2247880 2553236 1589950 1912070 1573870 2226125 1655383 1823923 2147119 2531258 1752668 2108255 2440844 2353458 2006270 1936049 2192996 1312044 1137591 1686699 1907325 1868550 1299595 2085163 1602896 1749516 1604748 1722200 1058650 1575515 2036654 1459025 1550162 1431793 1816339 1702344 2016904 1751764 1894221 1597774 2266962 1654464 2081950 1413560 1985138 1180539 1923509 Glycerol 3-phosphate 6594330 483437.4 6114946 9185979 1296928 4947014 6982244 7944180 6024484 2305523 1577945 3764859 9801803 4164213 2223094 2506205 5824190 3186641 291920 2144861 6382558 430866.9 4127301 3799201 3416880 2577760 3195378 5932832 10860320 2146580 6237780 4441858 2060736 3940878 3975101 1983754 2176880 3018209 5555524 1921118 1243312 4418997 1017495 2126503 6026122 2013301 1146516 7233588 1561165 4021638 789359.2 6073982 2956866 8299218 259833.3 1827186 450459 1502007 Phosphoethanolamine 23393650 22969010 18343600 24666320 20710120 19375890 12371320 13577300 21149610 11669480 17606640 18209330 15054770 6353238 9337807 8459793 7087736 6751730 16872820 15060840 13149100 10854700 13756110 10820750 9710439 6119730 8006544 9202331 12443710 9435565 15534260 16389940 17994900 4613060 10709980 4697942 6620498 6480388 16595170 17330850 14392450 17075320 15476710 7217046 6591296 7059398 9830923 7212392 17478120 14726790 15687080 17766730 16454830 11813000 8074774 10165390 5309218 8151510 CDP-ethanolamine 429976.9 404716.7 355880.2 456527.2 400240.9 410435.9 394838 476129.8 470779.7 326385.1 428778.5 425296.8 358671.2 304827.7 416440.5 495416.2 431222.7 354792.2 329528.3 257996.8 278960.8 221341.6 308409.5 411785.7 389336 371037.2 381213.9 268368.2 306748.3 195119.6 300058.6 340011.5 330369.8 336866.3 419545.7 465262.9 400521.2 437632.1 278542.5 257641.8 174296 340635 365115.7 271350.1 303292.2 361944 387191.7 268210.8 278080.3 264386.8 173344.1 276351.6 284158.5 300797.6 328836.1 273311.3 258429 272635.7 Sphingosine 1-phosphate 24622.14 20122.67 13574.38 15611.62 15904.75 20943.37 26799.6 37457.83 16625.99 30870.47 40473.8 21697.92 56671.61 49223.82 56772.2 34096.76 50266.3 28421.44 22258.55 20012.81 34724.1 40143.67 40164.82 21555.37 25735.23 13981.05 28339.28 30977.84 37329.51 53168.97 41937 31932.2 25905.1 56670.61 47325.02 21297.69 22124.64 28050.51 49008.23 36768.62 36651.58 34871.64 36627.1 32210.12 51763.51 49735.11 37999.88 34886.48 45187.48 26275.57 47629.42 44439.91 33248.27 26805.14 34346.32 39770.63 41476.61 30948.71 Butanoic acid 213223.4 191018.6 94107.02 230633.7 170155.2 232604.4 303454.2 133863.2 206100.2 72129.37 149300 189111.6 260049.9 119663.5 477658.8 216294.3 293024.1 200510.6 212313.2 153085.7 146508.6 106251.5 172860.7 202699.5 190965.7 156070.9 161122.4 115340.6 208077.4 131267.7 186659.6 263521.5 230668.2 107550.3 160379.9 170246.5 172596.6 197468.6 217848.7 303440.7 188627.3 215974.3 296822.8 153577.8 238836.7 185186.8 308108.5 325362.2 221832.1 192704.9 188637 289160.3 276348.4 366872.1 201886.7 199478.3 94803.6 280142.5 Hexanoic acid (caproate) 1171164 958268.3 846632.8 1319838 1367290 1433078 1113730 839687.2 1286877 787661.4 1097569 1586335 766368.8 760912.2 1287067 1648795 1373426 1067578 1204846 1188196 985336.4 968890.7 1055066 1210766 1095576 1117245 908300.8 582382.6 1085208 721850.2 868993 2025740 1664008 848748.8 1325103 759485.8 1375192 1400112 1109106 1468454 1249108 1121290 2171926 961214.2 544346.5 822510.2 1528356 928206.2 1706673 1243032 1093504 975932.9 1345755 1112481 1764384 976369.8 1153787 2257389 Heptanoic acid 1066218 909271.5 856225.8 1147545 1016567 1235619 1183399 940343.9 1171733 705094 875914 1259178 601476.4 626658.8 881558.5 975367 1167684 1123333 926197.3 1016366 860696.2 948108.2 903013.3 969569.2 931649.6 868585.2 801542.2 467834.4 839004.8 621181.9 776385.3 1637570 1401926 619238.7 933410.7 704371.7 1210023 1058220 946415.4 1415181 1131215 921723.2 1870080 794027.5 461972.2 764906.2 1031665 812413.6 1430231 1060449 986415.4 851606 1138400 830799.5 1285235 922807.5 794844.5 1350292 Octanoic acid (caprylate) 1889597 1150817 1440784 1816988 1788022 1905058 1664077 1513631 1992732 1515349 1186890 2256035 796742.4 1063904 1170963 1986648 1821626 1675632 1585859 1682694 1245845 1497335 1873902 1657633 1310090 1251677 1356849 715913.6 1252784 699127.2 1244766 2070333 2016220 1251418 1155763 1075195 1656445 1722828 1515952 2283257 2269797 1634545 2160806 1473782 690994.2 1181695 1372928 1088904 2447149 1898754 2363016 1378595 1868379 1265327 2755271 1391518 1661473 2558708 Nonanoic acid (pelargonate) 4491534 4737886 4722082 4200356 4323853 6506092 4071984 4130642 5657186 3526062 3714072 5671118 2564622 3294083 3379619 5103148 4895075 4319402 4513876 4434290 2873513 4805994 5459418 4438214 3416107 3437357 4118591 2430557 3823128 1986002 3093900 5839890 6051906 3102730 3641941 2896588 5763198 4067835 3806735 5675078 6939830 4250040 8953640 3002575 2922033 3191014 4140969 3351242 6612120 5203894 5321369 3793021 4059673 3585283 6344764 4212918 3050169 6125180 Decanoic acid (caprate) 694773.3 730138.5 668688.3 837760.7 692411.4 1025266 778379.8 605586.3 835021.2 448739.1 679354.2 874260 651916.4 464278.5 605394.4 698397.1 926905.5 530965.8 583504.7 712251.2 661469.2 723036.7 738814.2 669164.7 581153.5 456912.8 652433.2 299310.9 698015 392350.5 543299.6 1063169 925646.1 500456.2 562168.2 573697.6 821505.2 793601.5 742210.7 853411.8 882507.9 687627.5 1251302 542705 382398.2 547914.5 569891.1 571270.8 1050570 721217.1 735625.8 569337.2 760476.7 454127 1017040 670539.5 616529.9 1000551 Dodecanoic acid 714727 592583.9 500961.4 633659.1 490528 682019 554941.9 512373.5 589908.6 506705.6 653391.6 614045.8 808771 450350.2 833488 624853.1 911446.2 515867.5 489230.2 711295.4 481918.3 444323.2 565121.2 452694.8 394419.4 413744.9 519606.9 379153.2 628758 371463.4 499593.5 755151.1 700585.5 523020.5 541427.8 420926 616445.8 611475.5 785828.7 625883.6 680029.6 471341 869349.7 538018.8 585363.3 548984.7 533786.4 479507.5 751553.8 541264.8 743999.8 607909.3 547289.9 542256.3 789138.2 548332.8 527000.5 721108.8 Tetradecanoic acid 2376932 1097329 984247.3 995791.8 925330.5 1174478 1313796 1040260 1003010 1341281 2348003 862128.8 4309329 1807034 7947454 1971525 4894286 921616.7 966649.5 859978.1 1477283 1779459 1573909 873961.9 1468968 711921 1184240 776260.6 2285840 2074730 2039619 1291733 1035438 2050247 1254318 804475.1 924292.4 1175861 6663812 1546888 1201070 1304904 1863754 1283759 4547258 2466796 1217396 1750299 1498876 930542.8 1679146 2386996 1136127 1705671 1370777 2487697 1347311 1171296 Hexadecanoic acid 22247350 15249500 10006310 14394950 16962320 20236720 18093410 14274790 13146400 20677320 27507050 12869590 34154480 21480470 48398610 20592780 36692380 13494160 15458690 10201410 17240890 15050470 20340520 17599610 15081790 11471340 18960000 13545800 23979310 21019740 29675800 21657140 18450090 25548630 24729030 17978290 13617530 17921230 43009700 20227290 16137530 22717200 23874490 16863710 35406420 28863800 22472350 22766060 26055970 16312930 22705340 25983810 27078040 22824580 24758250 28489020 19812700 23679160 Tetradecenoic acid 153416.4 40510.02 51124.66 46685.09 31206.25 52100.84 62209.83 43273.11 35750.29 64163.94 121568.1 50344.12 348434.4 115981.7 471845.5 98953.34 325719.2 41853.65 43500.61 49361.48 62222.68 64697.28 69148.61 43209.85 63156.64 30033.97 47972.21 46826.11 121125.5 101946.9 144450.4 93516.56 85417.88 85741.54 92227.12 35369.51 74302.23 54624.86 304026.8 73503.76 67931.17 92609.73 112869 38862.35 331523.5 128297.6 42215.81 65426.84 60829.64 63995.13 81281.05 125176 85970.75 131740.5 66001.35 133476.6 45411.07 82170.62 Hexadecenoic acid 5931582 1157489 839231.5 976692.5 884080.8 3103311 2884700 3358134 1569849 2659325 5368657 1307084 11971270 8499755 17522320 4566132 14718820 3114207 1135059 827677.2 2961874 3582156 3784386 1495565 2522849 1021388 2407243 1217871 4828176 5024454 5902178 2455618 1631288 5584648 4991196 1261818 1602099 1462861 14734020 2832981 1115491 2724964 3940715 2130524 14214070 4545560 2144499 2679218 3527746 1157136 3798284 4790446 2305873 5462918 3392945 5175350 2353603 2280579 Octadecenoic acid 13906670 6583406 4894700 6709956 6902528 10012800 10475030 12952110 8073672 14451630 19620250 7999486 28495220 20240080 48315460 16655410 30480430 11701620 10528630 6697702 15472800 16230020 16567160 8942476 11711050 5429290 10994220 10001670 18061670 24132240 21527930 16371570 13428180 22263110 23109650 10399160 8972403 11716070 45458220 16963530 10543600 17243410 19522810 13561820 32485880 26583450 15930520 16531360 20883060 10423610 17425060 24047470 15706760 21767820 17796650 23231080 18396810 18372660 Octadecadienoic acid 13187640 7310414 8109668 9361911 6031938 9925212 8709284 11149190 7252978 13720100 17024990 7049104 25075300 17322760 29990920 10897550 22895780 11834150 10891970 6229170 14599730 22641420 14012560 8551328 8573485 5042274 9859359 8411087 20168670 22640810 17788340 21702700 15879020 19553080 18338130 8952320 8043516 9950451 43555760 21395830 13976930 31148900 31083110 13639830 32320830 19210920 16957400 15046070 20208730 9781667 15134650 24537760 27013590 17804230 16693640 16654320 15385150 13990610 Octadecatrienoic acid 1105177 457129.6 981009.1 1087293 363079.2 708323 897924.8 737725.8 437184.7 1043372 1869960 480787.7 2142681 1309026 3165677 1038555 1750108 1028714 562364.4 350186.2 1056543 1660202 1005164 481995.2 472690.3 333307.4 602202.9 296269.5 1489043 1927039 1537749 1854045 1217079 992205.3 968488.4 513891.1 408719.9 686392.9 3175788 1306283 530835.8 4268320 3081887 658694.2 2453617 819791.2 711817.8 653817.6 1184328 463133.9 918495.2 1691043 3060959 729464 554447.5 770720.3 605171.2 667654.6 Eicosatetraenoic acid 8160604 9352877 6772698 9496231 11490240 9861983 8731630 9658518 9661426 6229668 7952906 5752522 11941960 8456208 14151640 5275153 9978320 8001786 10121800 7447704 11188900 11016030 8479703 6710248 6510426 5466716 7181026 9017050 15413980 7901214 16163180 11557640 11516270 15040270 17767270 13400380 9401657 13720700 16354730 14696360 18175840 17502650 15769010 16397000 15277640 21465010 16929850 20889940 13726970 16241120 17622180 17917830 15056840 14674430 14234830 19511660 19377460 16066910 Eicosapentaenoic acid 1046101 1093667 974551.2 1121734 1105300 1554474 1331510 1073941 965029 1018861 1210649 1100774 1667198 995153.2 1771514 1511070 1700990 1471667 966670.5 889038.4 1111947 1467666 1315780 1465433 784620.2 1499775 1510103 851822 2214872 728728.5 1624421 1608548 1413779 1293492 2311020 1952486 1776642 1550544 1654174 1595083 1502166 1975357 2344288 1815148 1951933 1997380 1442936 1913457 1344570 1479969 1431269 1991027 2012232 2087395 1207780 1569292 2420231 1291382 Docosahexaenoic acid 2399526 3069055 1818401 2419717 3593943 2957703 2299568 2943128 2248678 2742167 3175141 2584148 5173858 2874854 4975970 2465964 3174007 2834282 3915300 2473098 2973845 4252694 3084103 4134454 2372116 3029651 2979339 4071443 4200624 2265418 4885558 3900161 4146184 4896838 4869030 4869500 3371962 4601054 4553184 3718032 5859926 3855632 5941372 5757042 5165338 8689449 5451484 6906138 4526630 3446157 4696402 5436395 5005270 4922739 6535910 6581224 6556094 6334918 Dodecanedioic acid 100201 97162.26 107837.1 112591.6 95517.34 123266.3 100057.5 84069.23 89095.53 100572.6 113694 132124.8 71512.24 92889.49 101399.8 107697.6 105011.2 83406.88 93881.12 89559.07 66323.68 95720.29 90946.53 91328.49 73625.46 66638.49 78374.1 71442.43 108638.1 79058.75 137955.6 178779.5 148154.3 100356.3 145512.6 104594.1 131536 125431.9 121297.2 151227.4 101605.3 113887.1 176112.2 106682.6 98480.82 92000.06 141418.9 95103.98 114573.5 138510.7 92556.12 79189.93 120716 85121.57 124689.5 74249.96 91013 114524.7 (8Z-11Z-14Z)-Icosatrienoic acid 933515.3 691844.3 532574.6 768210.3 752420.8 584103.2 616702.5 658145.6 628138.7 414167.7 743124.8 387778.8 1065755 543013.7 1488358 580212.7 1075869 559792.2 768443 566800.7 743939.2 726484.3 675078.5 747239.8 581207.8 498453.2 711109.1 676768.9 1757713 644286.1 1139149 672463.2 746106.8 911489.5 1129904 881306.2 838091.5 838812.8 1619797 813538.2 1033030 750558.8 1014846 1353177 1377645 1945584 1330964 1448267 1051206 694356.7 1047074 1637997 881275.6 2044288 1470947 1673540 1705505 1562688 (5Z-8Z-11Z-14Z-17Z)-Icosapentaenoic acid 1046101 1093667 974551.2 1121734 1105300 1554474 1331510 1073941 965029 1018861 1210649 1100774 1667198 995153.2 1771514 1511070 1700990 1471667 966670.5 889038.4 1111947 1467666 1315780 1465433 784620.2 1499775 1510103 851822 2214872 728728.5 1624421 1608548 1413779 1293492 2311020 1952486 1776642 1550544 1654174 1595083 1502166 1975357 2344288 1815148 1951933 1997380 1442936 1913457 1344570 1479969 1431269 1991027 2012232 2087395 1207780 1569292 2420231 1291382 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid 1451484 1559157 1341950 1358285 1955004 1740714 1715820 1358266 1583074 1181318 1479829 1446246 2099665 1439166 2845310 1669955 2181174 1736973 1782350 1468592 1557892 2143455 1894595 2449971 1371587 1841487 2012108 1496165 2261729 1245168 1583989 1722708 2041307 2429170 2804500 2634203 2703156 2377070 1977970 2214954 2765042 1689777 2932822 2893937 3334883 3630587 2734261 2796271 2485565 1737426 2785312 2572354 2299243 3280807 3400391 3637772 3892188 2863959 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name CmpdID parent medRt ATP C00002 505.988 0.5500 ADP C00008 426.022 0.5810 dAMP C00360 330.060 0.5552 GDP C00035 442.017 0.5690 GMP C00144 362.051 0.6150 dGMP C00362 346.055 0.6502 Guanosine C00387 282.084 0.6772 CDP C00112 402.010 0.5812 Thymidine C00214 241.082 0.6602 UMP C00105 323.028 0.6091 Uracil C00106 111.019 0.6723 IMP C00130 347.039 0.6173 Xanthine C00385 151.025 0.6792 (S)(+)-Allantoin C02350 157.036 0.6712 Urate C00366 167.020 0.6423 5-6-Dihydrothymine C00906 127.050 0.6497 Adenylosuccinic acid C03794 462.067 0.5359 UDP-glucose C00029 565.047 0.5547 ADP-D-ribose C01882 558.064 0.5759 Phosphate C00009 96.968 0.6043 Diphosphate C00013 176.935 0.5990 D-Glucose C00031 179.055 0.6450 D-Fructose 6-phosphate C00085 259.022 0.5823 D-Fructose 1-6-bisphosphate C00354 338.988 0.5657 D-Glyceraldehyde 3-phosphate/Glycerone phosphate C00118 168.989 0.5840 2/3-Phospho-D-glycerate C00631 184.985 0.5577 Phosphoenolpyruvate C00074 166.974 0.5833 Pyruvate C00022 87.007 0.6374 Lactate C01432 89.023 0.6194 Maltose/Sucrose C00208 341.110 0.6600 Mannitol/Sorbitol C00392 181.070 0.6743 D-Ribose C00121 149.046 0.6763 D-Rhamnose C01684 163.060 0.6745 D-Arabitol/Xylitol/Ribitol C01904 151.060 0.6715 Citrate C00158 191.019 0.5782 2-Oxoglutarate C00026 145.013 0.6801 2-Oxoglutaramate C00940 144.029 0.6115 Succinate C00042 117.018 0.5737 Fumarate C00122 115.002 0.5606 Malate C00149 133.013 0.5618 Oxaloacetate C00036 130.999 0.6101 2-Hydroxyglutarate C02630 147.029 0.5682 Itaconate C00490 129.018 0.6789 D-Glucono-1-5-lactone 6-phosphate C01236 257.006 0.5847 6-Phospho-D-gluconate C00345 275.020 0.5613 D-Erythrose 4-phosphate C00279 199.000 0.6126 Sedoheptulose 1-phosphate C06222 289.033 0.5841 alpha-D-Ribose 1-phosphate C00620 229.011 0.5875 Dehydroascorbate C05422 173.008 0.6761 3-Hydroxyisobutyrate C01188 103.039 0.6379 N-Acetylneuraminate C00270 308.098 0.6095 N-Glycoloyl-neuraminate C03410 324.093 0.6039 alpha-D-Glucosamine 1-phosphate C06156 258.038 0.5977 D-Glucoronate C00191 193.035 0.6052 UDP-D-glucuronate C00167 579.027 0.5256 N-Acetyl-L-citrulline C15532 216.098 0.6421 Taurine C00245 124.006 0.6494 3-Sulfocatechol C06336 188.985 0.6762 Quinolinic acid C03722 166.016 0.6426 2-Aminomuconate C00322 159.029 0.6451 sn-glycero-3-Phosphoethanolamine C01233 214.048 0.6394 Glycerol 3-phosphate C00093 171.005 0.5919 Phosphoethanolamine C00346 140.011 0.6182 CDP-ethanolamine C00570 445.053 0.5999 Sphingosine 1-phosphate C06124 378.240 3.0922 Butanoic acid C00246 87.044 0.6792 Hexanoic acid (caproate) C01585 115.075 1.7685 Heptanoic acid C17714 129.091 1.9276 Octanoic acid (caprylate) C06423 143.106 2.0346 Nonanoic acid (pelargonate) C01601 157.122 2.1188 Decanoic acid (caprate) C01571 171.138 2.1979 Dodecanoic acid C02679 199.170 2.3816 Tetradecanoic acid C06424 227.201 2.6488 Hexadecanoic acid C00249 255.233 3.0503 Tetradecenoic acid C08322 225.186 2.4335 Hexadecenoic acid C08362 253.217 2.6914 Octadecenoic acid C00712 281.248 3.0960 Octadecadienoic acid C01595 279.233 2.7482 Octadecatrienoic acid C06427 277.217 2.5255 Eicosatetraenoic acid C00219 303.233 2.6441 Eicosapentaenoic acid C06428 301.217 2.4613 Docosahexaenoic acid C06429 327.233 2.5399 Dodecanedioic acid C02678 229.144 1.7762 (8Z-11Z-14Z)-Icosatrienoic acid C03242 305.248 2.8307 (5Z-8Z-11Z-14Z-17Z)-Icosapentaenoic acid C06428 301.217 2.4613 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid C16513 329.248 2.6670 METABOLITES_END #END