#METABOLOMICS WORKBENCH micaelaroy_20211228_054522_mwtab.txt DATATRACK_ID:3015 STUDY_ID:ST002039 ANALYSIS_ID:AN003318 PROJECT_ID:PR001288 VERSION 1 CREATED_ON January 3, 2022, 8:05 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 (Brain) 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=AM6-1 SUBJECT_SAMPLE_FACTORS - 2 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM6-2 SUBJECT_SAMPLE_FACTORS - 3 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM6-3 SUBJECT_SAMPLE_FACTORS - 4 Treatment:Saline | Radiation Dose:no irradiated RAW_FILE_NAME=AM6-4 SUBJECT_SAMPLE_FACTORS - 6 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM6-5 SUBJECT_SAMPLE_FACTORS - 7 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM6-6 SUBJECT_SAMPLE_FACTORS - 8 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM6-7 SUBJECT_SAMPLE_FACTORS - 9 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM6-8 SUBJECT_SAMPLE_FACTORS - 10 Treatment:IV iron | Radiation Dose:no irradiated RAW_FILE_NAME=AM6-9 SUBJECT_SAMPLE_FACTORS - 11 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-10 SUBJECT_SAMPLE_FACTORS - 13 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-11 SUBJECT_SAMPLE_FACTORS - 14 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-12 SUBJECT_SAMPLE_FACTORS - 15 Treatment:Saline | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-13 SUBJECT_SAMPLE_FACTORS - 16 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-14 SUBJECT_SAMPLE_FACTORS - 17 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-15 SUBJECT_SAMPLE_FACTORS - 18 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-16 SUBJECT_SAMPLE_FACTORS - 19 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-17 SUBJECT_SAMPLE_FACTORS - 20 Treatment:IV iron | Radiation Dose:Gy7 RAW_FILE_NAME=AM6-18 SUBJECT_SAMPLE_FACTORS - 21 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-19 SUBJECT_SAMPLE_FACTORS - 22 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-20 SUBJECT_SAMPLE_FACTORS - 23 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-21 SUBJECT_SAMPLE_FACTORS - 24 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-22 SUBJECT_SAMPLE_FACTORS - 25 Treatment:Saline | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-23 SUBJECT_SAMPLE_FACTORS - 26 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-24 SUBJECT_SAMPLE_FACTORS - 27 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-25 SUBJECT_SAMPLE_FACTORS - 28 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-26 SUBJECT_SAMPLE_FACTORS - 29 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-27 SUBJECT_SAMPLE_FACTORS - 30 Treatment:IV iron | Radiation Dose:Gy8 RAW_FILE_NAME=AM6-28 SUBJECT_SAMPLE_FACTORS - 31 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-29 SUBJECT_SAMPLE_FACTORS - 32 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-30 SUBJECT_SAMPLE_FACTORS - 33 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-31 SUBJECT_SAMPLE_FACTORS - 34 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-32 SUBJECT_SAMPLE_FACTORS - 35 Treatment:Saline | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-33 SUBJECT_SAMPLE_FACTORS - 36 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-34 SUBJECT_SAMPLE_FACTORS - 37 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-35 SUBJECT_SAMPLE_FACTORS - 38 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-36 SUBJECT_SAMPLE_FACTORS - 39 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-37 SUBJECT_SAMPLE_FACTORS - 40 Treatment:IV iron | Radiation Dose:Gy9 RAW_FILE_NAME=AM6-38 SUBJECT_SAMPLE_FACTORS - 41 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-39 SUBJECT_SAMPLE_FACTORS - 42 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-40 SUBJECT_SAMPLE_FACTORS - 43 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-41 SUBJECT_SAMPLE_FACTORS - 44 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-42 SUBJECT_SAMPLE_FACTORS - 45 Treatment:Saline | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-43 SUBJECT_SAMPLE_FACTORS - 46 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-44 SUBJECT_SAMPLE_FACTORS - 47 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-45 SUBJECT_SAMPLE_FACTORS - 48 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-46 SUBJECT_SAMPLE_FACTORS - 49 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-47 SUBJECT_SAMPLE_FACTORS - 50 Treatment:IV iron | Radiation Dose:Gy10 RAW_FILE_NAME=AM6-48 SUBJECT_SAMPLE_FACTORS - 51 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-49 SUBJECT_SAMPLE_FACTORS - 52 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-50 SUBJECT_SAMPLE_FACTORS - 53 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-51 SUBJECT_SAMPLE_FACTORS - 54 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-52 SUBJECT_SAMPLE_FACTORS - 55 Treatment:Saline | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-53 SUBJECT_SAMPLE_FACTORS - 56 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-54 SUBJECT_SAMPLE_FACTORS - 57 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-55 SUBJECT_SAMPLE_FACTORS - 58 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-56 SUBJECT_SAMPLE_FACTORS - 59 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-57 SUBJECT_SAMPLE_FACTORS - 60 Treatment:IV iron | Radiation Dose:Gy11 RAW_FILE_NAME=AM6-58 #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 Brain #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 375080.2 367913.3 297617.9 1768070 819814.2 611291.9 1587635 534842.1 324014.2 254451.1 958494.4 932434.2 151394.5 956968.5 1045778 674766.9 1259462 793944.3 518288.8 1219729 493702.1 481740.3 458535.2 812025.2 1833552 409153 1237554 1336191 1040478 1517187 271900.5 271246.5 1621158 176447.3 1036854 578694 1172358 1438128 1471028 887861.2 737269.7 1591666 672182.6 524103.1 1395203 563354.1 747689.8 892985 1150776 1166916 1013261 1067928 451477.1 463825.7 366844.1 2265347 748983.6 766271 ADP 2673388 2390962 2587709 2120528 2896532 2703784 2726207 2833723 2027831 1979300 3039543 1863722 1461804 1464613 4211306 3105286 3606935 3879173 2643869 3257236 3306161 2553210 3564159 4285860 3365862 2770011 3931161 3129611 4092362 1638120 2496634 1795384 2998728 1418579 3949873 1719040 1937904 3016446 2985673 3381762 2785763 2649880 3423989 1415027 3047510 4082168 2208373 3284216 4619290 3308460 3945099 2779693 3067208 2894345 3046279 4364396 2324842 2397782 AMP 11687190 13555840 11372580 6950644 5371224 5601952 5365966 10071310 14599980 7012456 6589372 4476694 7656644 2285480 11204520 7006346 8230660 11667660 9628047 7445284 12569110 9893563 11479900 11090350 8704303 9787567 9909628 8025190 9907563 4092309 9615463 11438600 4285616 5844734 9543823 4200762 7021246 5899870 5029588 11723980 11563670 4719272 13975620 4132310 6372900 16526200 8130302 11103880 10863840 11945900 14619360 7032816 12983200 7950286 16788620 7547912 8876211 6130854 Adenine 1359749 2430361 1712527 1110056 1258594 1526522 1242062 1327886 2664995 2822480 1907878 702237.3 1316575 357131.6 2754916 1559660 2230673 1936889 3055099 1670991 2444211 1609581 2408225 2267328 4231756 3883065 4235942 3150383 2081609 989829.5 2986579 1467978 641805.1 928905.9 944270 1484427 1164866 1358583 1223936 1741143 2567779 1323703 2951878 725372.3 1566573 2851680 1273459 1196695 4059011 3772567 1963064 2924023 2793307 3766088 3233780 1803439 2109113 1502868 GTP 49646.09 61722.59 40866.29 138724 55058.03 61043.98 111528.8 54387.97 39252.74 63816.32 83660.59 81991.82 30972.19 108608.3 120076.6 52014.78 84400.28 62970.36 62347.46 123840.3 67370.99 40316.8 58708.48 69301.57 91828.12 65070.76 90546.69 175357.1 87120 127297 39293.66 35823.88 136228.2 29624.86 93785.71 51750.68 82628.12 75787.14 97607.84 115362.6 75815.09 258605.8 119979.5 52384.04 101498.7 78163.91 135258.2 116350.6 88748.6 84696.66 60887.23 87580.93 37273.59 63656.68 64409.69 266048.9 59604.17 56134.14 GDP 661701 996025 551894.5 451999.4 440305.9 443802.5 468215.8 602661.1 543860.7 579634.3 443031.6 323459.2 357538.1 318391.7 937378.4 531406.3 487356.8 526868.2 593373.8 632717.9 973863.2 442970 918444 730049.5 517326.1 637957.6 746856.6 916552.5 733379.3 322435.6 681741 434422 428960.2 422464.5 675230.1 337607.1 386087.7 377472.1 367390.9 825818.1 652923.7 809330.5 793774.7 244285.8 555144 953953.2 692335 799469.8 692069.8 543677.4 625940.1 474707.4 586618 641866.1 923229.5 731665.2 467563.1 284443 GMP 2289826 4175518 2877665 1803040 1381844 2300775 1317113 2891227 3463797 3359836 2302406 1258303 2256193 911348.5 3150074 1970276 2299655 2755016 2232693 1470392 3755671 2112349 3607320 2036692 2501942 2536739 2709449 2477170 3227710 1050747 2860579 2835698 1637570 2174334 2254085 2039078 2061963 1953929 1804079 2557655 2536293 1592825 3864449 1229961 1760104 2823803 1759507 2862048 3264712 2736052 2786078 2010554 3643298 2098590 3099595 2735831 2040023 1368523 CDP 10026.94 8804.661 8136.4 12530.83 18867.55 17965.58 19159.97 8939.813 10801.1 1602.258 23968.99 4818.184 2607.819 19992.85 28971.4 18229.36 24771.49 32483.59 13355.33 25478.07 7729.773 8331.753 22842.9 24459.03 36991.17 5782.934 26675.63 33071.11 20517.88 10370.88 11542.33 4840.569 25226.4 8763.149 13514.91 16297.73 22671.65 18018.4 21173.21 25994.03 30220.04 12270.38 9628.483 13808.07 27532.67 6719.963 10476.8 36155.14 27078.06 20187.05 32016.65 14051.06 17127.32 19788.61 26095.78 33941.48 18078.13 23009.93 CMP 57847.18 80365.12 76249.85 47230.05 36075.75 43524.79 41164.2 49730.94 36960.25 85170.28 42062.41 15126.46 51678.62 16047.04 71131.05 60285.59 69969.82 39464.75 67852.65 58118.27 89025.49 53527.84 125622.5 69400.06 49925.59 99071.34 72660.02 51871.68 46273.75 16361.88 54027.95 46819 10379.78 45002.11 38372.71 64473.52 44164.53 23496.57 28869.47 68443.62 88575.44 27633.35 64646.5 27741.42 42940.68 79784.27 40541.11 85812.98 65016.1 87659.5 93294.34 44765.95 68078.76 62628.05 118071.4 52083.2 52972.91 29267.07 Thymidine 172904.5 139794 129307.7 81706.29 116251.4 133724.5 173997.7 103734.1 172462.2 65575.91 191656.5 105638.7 180583.9 49846.84 124667.2 210193.8 187607.8 185449.2 179796.3 176452.3 140673.1 183592.9 99878.41 155098.5 187837 96324.12 118615 17459.24 108670.4 139245.1 121064.3 124970.9 100707.4 81535.12 126397 71251.29 188447.6 229253.3 109319.7 117385.1 212686.1 58437.66 92160.55 81661 161890.5 114443 20825.8 81265.8 119955.3 138552.2 189523 203951.1 149772.6 183339.9 89223.24 71251.34 134854.1 190337.1 Thymine 110961.3 117802.4 84725.65 104307 83674.16 123318.8 102338.3 116255.8 102555.2 86956.79 111763.9 103070.6 116448.8 86038.66 90949.52 122117.9 108195.7 96544.9 107661.4 96663.54 109283.4 102826 118674 97272.87 133780.6 124226.5 103421.6 131610.1 118710.4 111980.1 114829.1 103872.1 92057.32 91944.95 89852.98 194733.3 103400.1 101288.3 124245.4 111108.5 108054.4 99638.87 120404 182590.4 109999.3 91922.07 86784.21 151266.9 104196.8 127509.2 112871.2 106157.7 73838.66 93072.55 93042.26 102785.8 92741.21 102180.5 UTP 13333.91 11980.97 7268.436 164590.1 61680.09 27571.28 131847.6 30681.76 16403.64 3665.956 75116.36 67032.97 2967.326 60019.01 66524.32 22300.3 88104.03 46175.61 15514.86 85224.37 32810.4 13833.73 14839.16 49847.52 123558.6 7560.195 101087.1 72047.35 70421.49 68792.62 3324.023 10337.65 114132.5 4192.597 66970.75 12630.31 70701.02 100711.6 101621.2 25983.57 24104.75 90210.78 25324.62 28533.42 116943.9 28557.75 38020.29 56506.75 60212.38 51505.82 31258.62 77466.9 10484.12 22154.41 14799.33 119053.8 30487.29 66709.66 UDP 108265.2 204998.9 95390.53 240950.6 187680.2 135685.8 244617.7 190166.8 171950.5 61755.14 216501.8 130183.7 46550.77 149442 369751 142410.5 248036.1 250564.8 131592.2 215635.8 202708.2 109472.5 159031.5 220995 242875.6 94389.3 281640.5 256410.6 300858 148672.6 70663.07 91519.09 213815 73598.16 225474.2 73991.9 150566.2 188965 191659.4 177936.2 118738.8 221597.6 233833.1 88473.66 260153.2 213062.8 160912.5 209454.8 208194.1 151366.5 171198.2 178359 74553.3 140505.7 136034.5 307631.7 124044.3 144818.2 UMP 536377.2 1121182 454436.3 384071.5 302696 395380.2 262115.5 647026.2 866565.3 436757.1 444099.7 235593.6 569125.2 257836.3 605196.4 493058.1 425349.7 608481.3 610490.8 381774.5 924018.8 601746.9 749480.7 543030.8 375803.9 558545.5 541156.9 520749.5 553162.6 156526 397655.3 650953.8 201998.1 474507.6 542209.1 325920.7 310286.1 288937.3 304675.4 460381 281629.7 408040.7 918246.2 173912.9 370234.8 749204.7 438143.4 637449.8 422158.7 274067.4 401801.3 288477.8 439189 403862.4 699350 497585.7 404017.6 278793.8 Uracil 1042582 1932470 881279.2 316117 876050.5 971015.2 509738.6 438596.9 401870.3 1329187 554573.3 605779.9 744695.9 575520.3 979177.8 856593.7 548838.9 385979 547907.1 677707.8 790328.8 579756.4 592928.9 830405.6 424154.6 590897.2 976103.2 946818.5 1412782 1730345 1288620 340290.3 312833.4 627496.3 827930.5 1118166 830664.2 523121.4 976051.5 977908.5 940128.6 942368.1 904849.5 1367891 957695.8 798828.7 636241.4 921046.6 1073547 956029.2 690531.8 739674.5 878776.9 1627959 937535.4 690690 647999.3 819800.9 IMP 1452606 2031189 1460142 1320943 1218797 1200018 904964.9 2070104 3860235 1828882 1663454 843740.3 1271810 711622.8 1826567 1873472 2379974 3471542 1669728 1176052 1618823 1562715 2029139 1816353 1856088 1512226 1773983 2339061 2064511 1157912 1300145 2514385 1463865 1453139 1409835 2161946 1863485 2394825 1875888 1581303 1674814 838389.7 1793623 1170752 1922016 1618314 1257304 3087289 2118227 1663327 1426994 1713202 2263047 1871254 2699180 1287168 1739948 1598898 (S)(+)-Allantoin 54574.55 118638.3 74703.98 81900.36 57300.97 50212.86 82865.32 79742.9 79027.17 49764.45 54125.71 34665.91 31688.55 47917.74 56562.81 34558.99 54771.28 52957.73 34094.23 45326.38 54816.18 38477.39 50204.99 64386.73 63425.78 53810.5 86499.2 44737.34 64464.74 41660.05 47979.59 52680.11 30363.58 67983.76 42508.91 51810.81 45755.6 48891.62 34948.18 49646.81 57690.64 89434.09 58882.61 36203.78 64660.48 57079.16 25498.24 54056.22 65714.13 61239.79 30938.56 35647.75 61426.7 64036.54 60279.15 46842.67 48712.47 66925.22 Urate 451799.6 642253.5 305842.8 565591.4 404998.9 622361.1 665435.8 493867.2 673031.9 372785.8 560284.2 389537.7 410521.8 404882 553629.4 483651.4 639069 479968.7 560371.4 470814.1 568092.4 427808 380609.7 369375.9 497134.7 297054.9 395411.1 367201.5 472397 522486.9 295964.4 651749.7 512987.2 563976.1 642057.4 832865.6 807290.2 562343.3 604609.8 362939.1 272835.2 473174.1 439593 473608.2 730610.7 486743.7 278696.8 474285.3 308247.9 240277.2 235947.4 483223.1 283014.9 491503.2 342124.5 488267.6 459903.3 571469 3',5'-Cyclic AMP 25718.7 36610.3 20207.76 20514.54 13814.21 17606.21 26181.73 24161.66 13641.51 15618.57 25741.99 13539 10837.03 10685.21 45106.25 12166.71 8149.287 16270.82 15242.33 22169.43 31206.16 9565.582 23536.62 37734.71 26248.12 27449.48 67765.54 32710.38 79346.9 15217 20494.87 16119.5 12773.04 14537.08 35164.95 18760.39 19529.95 10275.96 14637.61 24515.79 27642.84 38839.12 27882.58 11512.72 66847.35 34516.76 26430.66 13992.56 49315.34 65182.14 25749.44 26092.53 14968.88 30675.19 22491.35 58042.03 6205.001 12516.19 5-6-Dihydrothymine 2564995 3124160 2596445 2435596 2368172 3403945 3055968 2724244 3223391 2209122 2519626 2398962 2377820 1924117 2623516 3166726 2514778 2691795 2701018 2945631 2976681 2981072 2872292 2625093 2905442 3036576 2824875 4976537 2875293 3171254 2875187 3167992 2153001 2171830 2868068 5242130 2991641 2593268 2610414 2193858 3240086 3017374 2824827 4914549 2547001 2844743 2565067 5433476 2791232 3915467 2824153 3142162 3173024 2787530 2841817 3579088 3070110 2819296 Pyridoxal 6232.209 8552.071 11169.64 4911.172 5768.447 6826.194 8913.839 5289.892 2210.562 7481.601 9295.038 1866.929 1762.41 1433.322 19246.05 3308.04 4969.554 6609.251 5477.671 7674.28 2867.929 6423.158 14511.76 8386.698 6600.338 8123.147 13555.64 3250.312 16707.87 10260.98 10719.64 7025.406 4529.646 4887.684 10468.53 11884.38 13584.08 6588.874 5721.975 14313.43 14853.1 7270.926 13444.46 8593.251 13524.12 9999.153 4157.236 14213.45 18625.63 15134.42 14288.22 10983.6 17495.44 16242.52 18867.08 3565.008 10099.93 5134.922 4-Pyridoxate 38820.3 86192.82 35703.36 37935.36 48748.75 57480.83 35678.43 70538.62 41806.54 67187.75 30383.84 72695.62 44113.7 52526.19 44207.11 44570.72 21666.73 43397.21 33514.64 42142.4 48424.56 49059.69 44633.36 29429.25 29196.09 66845.09 45779.02 77052.94 34023.39 77901.02 26440.16 66931.62 52187.21 51830.71 62836.93 32023.15 43071.61 43371.04 43211.84 63606.4 36293.32 92793.48 78148.55 58016.03 27359.11 49905.7 50921.17 82138.12 15734.97 13991.06 27135.42 32137.79 43733 43550.9 23530.42 67954.2 29755.93 44547.86 Adenylosuccinic acid 764234.8 1119934 732653.8 471019.8 465248.2 705925.9 318726.5 964100.9 1206188 884303.3 593242.2 384326.1 958225.3 302471.8 913054.6 629805.2 670881.9 933814.8 738798 478300.4 1135047 932808.5 845711.5 668960.3 554918.3 935800.3 728425.4 509403.4 828240.4 221886.9 819675.5 876679.3 503521.2 755719.6 768456.8 578489.2 250562.8 342792.5 406592.7 862128.9 522541.4 365052.1 1025751 181336 498361.1 842345.8 498330.8 451305.1 654766.1 462716.1 607352.2 341655.4 614766.9 413821.3 837990.7 624707.2 499503 349089.3 UDP-glucose 712501.8 957221.8 802848.3 570647.2 429612 761003.4 770510.7 610750.1 718507.2 734997.4 677570 406436.8 462031.4 505226.5 932424.7 638889.8 779511.5 701511.8 851955.8 850762.9 974846.7 588158.5 867929.8 627970.1 814902.8 713570.7 826221 580874.4 675332.9 332711.7 610833.8 614977.2 469908 508146.6 639201.9 516863.8 599168.8 523951.9 533956.4 775832.7 767019.3 591041.4 662898.4 403247 703040.7 785029.2 510688.4 492783.8 779200.6 663981 777015.7 525722.3 583391.4 643964.5 771502.8 700138.1 600630.5 461993.2 Phosphate 84335500 89846950 78031660 69204580 67282560 99384670 87109740 68945700 76072460 74398730 88704500 66292130 76999940 59328540 73452020 84201810 79325780 78744620 79828160 79695840 81072780 78698180 75768660 77047970 80579540 77777270 69880590 65445210 87285610 74500790 83803300 93684900 66225180 73832100 57619410 101216200 94724260 81235010 72406280 70925490 83546470 82799730 85485980 72720810 89783460 62623760 55337640 73011900 74464710 79829860 65494430 70909210 81145270 76403170 80155750 60621600 84532770 62347190 Diphosphate 8767577 8770488 7947436 10263580 8307806 10411740 8921347 8150756 7746930 8970003 9442014 8247688 9126543 8708440 8062392 8592165 8664904 8583562 9461536 7899040 8221606 9812144 7681100 8734468 9130109 8715603 7428156 7777830 8461045 8709414 9447531 10771760 8373900 9801720 7404410 12459780 10696590 8997112 9079001 8322970 8542176 10610270 8161664 9970667 8644742 7178280 8399817 8657480 8162806 8433165 7212362 9032061 10286600 8401857 9476968 7620580 9283817 7783612 D-Glucose 11216420 9970793 11089750 9126364 8829529 12393040 13343970 10153430 11640190 5914326 14938430 10423180 14124210 6642170 9231269 14456000 14533380 12891100 14159260 13996930 11191250 14371130 8552709 11592960 13308190 8544226 8768636 4606802 10503930 12621620 9865101 11277180 8980374 8025924 10463530 6470228 15064940 14966750 11438320 8237974 13040420 7172612 9505457 8980301 12566810 10042750 6165674 6637182 9135013 12692200 12246910 12547230 13201290 12428180 6312754 7502358 12377440 13617520 D-Glucose 6/1-phosphate 2447246 2516812 2887601 1231335 1319875 1503675 1232695 1324573 1817394 1627712 1286815 1503048 2487045 1029633 1823645 1848270 1533862 1821222 1251252 1928787 2859841 2145872 3306603 1856566 1249442 2980739 3204937 2389784 1989744 973113.4 2389014 1400317 851034.7 1278218 2402406 1668954 976468 1038557 1238201 2464629 2872128 1528250 3052568 1376091 1503626 2954144 2016383 1513050 2216404 2483079 2671464 1018577 2810221 1877868 1768925 2811808 1285962 940384.4 D-Fructose 1-6-bisphosphate 384165.7 239089 299110.1 366695.5 353958.5 509118.8 420629.2 243808.7 387463.4 154171 363461.2 527842 732352.7 383013.2 543499.7 690276.7 492794.5 598694.9 346383.4 595105.7 524441.1 641398.4 558617.3 421213 299529 316566.5 550164.4 517493.7 275129 302649.7 192425.6 285816.9 239508.3 202251.1 223778.6 701170.5 359857.6 298909.4 355315.5 472688.2 1021747 584926.5 577627.2 455510 333298.1 444403.3 426057.6 519874.8 251960.7 436672.6 850118.9 309352.5 375693.5 391844.7 277547.3 668469 505745.8 308166.1 D-Glyceraldehyde 3-phosphate/Glycerone phosphate 977295.7 858386.2 743857.7 746888.1 990584.7 750413.6 757873.8 1239402 726147.2 773432.3 729500.7 1181270 985187.5 955080.8 719105.2 740285.1 784417.8 774853 715639.5 730285.9 722391.3 718875.8 716797.6 1134742 756761.1 761915.8 678921.9 799387.5 825040.8 724357.5 757718.4 702233.8 1264366 946291.7 1256553 904538.9 657101.2 1209889 804789.1 969536.8 709645.5 748207.7 1212489 708303.9 679368.5 774686.2 1084845 1261108 731912.2 719353.7 953937.4 704404.8 856625 702382.3 705163.3 796210 760685.4 847311.7 1/2-3-Bisphosphoglycerate 55797.34 11564.03 26016.48 87438.29 36161.18 59506.47 67462.57 36189.63 23929.88 21809.87 70377.72 51236.8 24313.46 72116.5 25023.79 28946.62 43962.38 35267.89 49318.11 65255.1 39481.12 61642.64 15837.48 35417.28 27685.74 15587.37 41474.96 56896.69 14029.26 27058.13 6374.847 8687.375 42858.51 24911.83 12818.71 55099.42 49664.18 28812.22 40850.23 35099.28 15690.53 49918.17 18837.42 13847.84 30934.4 37053.99 37373.96 46247.92 12156.42 23456.93 20925.05 36360.57 19831.21 9031.034 13338.86 24420.44 29786.99 54959.24 2/3-Phospho-D-glycerate 736068.5 351461.8 480894.7 906678.3 823074.1 777670.2 1170894 428037.4 247185.7 394786.8 1130712 1043418 148675.4 1216021 1102455 1595146 1582922 1149785 717064.3 1538528 716464.8 653961.4 691393.1 1171980 1005276 591248.4 703951.7 1640444 753430.7 938650.2 370353 179698.6 1008089 197049.4 807758.8 762797.6 1372840 1027218 829154.5 1396400 2814444 1271298 874387.8 895636.9 1556593 591884 1013691 1315008 844036.7 1350017 2122607 1620896 456386.5 540355.4 564394.8 1570522 1773299 868194.3 Phosphoenolpyruvate 49116.98 25565.65 35138.99 69773.26 53028.46 46588.33 46010.58 38405.53 20833.76 8389.727 75817.91 73571.27 42127.83 53436.43 77201.16 84910.03 81205.25 85124.6 43985.72 83166.16 49238.36 46774.48 38489.64 60104.17 72086.97 42635.77 65413.44 108358.4 57595.14 60378.37 25639.7 20196.22 69610.77 2940.249 85481.05 81375.31 94606.96 63435.96 44010.04 75021.23 115226.4 56553.26 53291.38 61439.12 85642.92 41991.54 51660.9 69792.23 63917.67 95142.7 112985.4 118814.6 15965.17 45599.89 43511.41 137596.6 108340.2 53365.03 Pyruvate 1595429 2485499 2074431 1437915 1415667 1842652 1717140 1622618 1791812 1853320 2003867 1338707 1370789 1135542 2105698 1916949 1563720 2564023 1413383 1919293 2246388 1473594 2980709 1945161 2580941 2500307 3000862 1706652 2256982 1658374 2327393 1575870 1770886 1130536 2006061 1578616 1746549 1440293 1558657 1836749 2100203 2927165 1900090 1496184 2758039 2389198 1615242 1534017 2421867 2082046 1741940 2287419 2228578 2059238 2200774 2589036 1629644 1159224 Lactate 233141800 287537700 280190000 166935200 179735700 268131000 215476100 217430500 184438900 182896600 248870400 195417500 244738300 151383200 212279900 269974000 216007300 225975200 192217900 226483100 244142300 223479500 275120100 168691600 255970500 236383200 264514700 183120000 212590100 210211800 261554300 218569900 156635400 168904000 186830900 209912300 257614500 178358600 190696800 199191500 250554300 216241900 249376100 193504000 221623600 235105200 174363300 179233900 217946100 265892100 177191700 226972300 297734600 179024500 210168400 248102200 241541200 151965400 Mannitol/Sorbitol 436376.9 734565.2 562640.9 666169.3 309663.7 584421.8 602065.2 425705.3 572719.1 462861.4 540657.7 403478.8 418208.8 254402.8 558803.4 578752.8 526199.2 514349.5 462381.7 507224.6 641545.1 510285.1 655816.8 359286.8 579023.6 494732.6 591693.1 318482.2 500583.2 368519.8 499866.8 593533.8 364832.2 280019.2 288004 544160.2 442675.8 437924.7 477500.7 522351.9 555578.5 530151.4 878783.8 351472.9 407148.9 526751.8 348796 351221.7 554788.8 545100.7 394651.3 530367.8 875039.9 325128.3 337578.2 469651.4 523173.7 219076.4 D-Ribose 161471.2 176668.9 185570.8 112390.1 89818.51 146742.9 139833.3 71738.64 97174.75 105830.8 131144.6 88531.37 109243.5 60434.83 108186.7 138853 109083.5 114721.7 105302.7 136859 141581.6 124964.9 112755.1 90437.8 117465.6 98092.37 98745.51 59129.24 158540 145630.7 172157.2 148432.5 95753.55 121706.7 106450.4 127638.2 145235.6 115948.6 97752.34 130176.6 227284 82058.87 125319.1 100805.3 147335.3 145105.7 61483.71 68752.55 145303.1 149233.5 114172.4 139009.1 182100.5 154133.2 74522.07 106682.3 113706.3 84390.6 D-Rhamnose 41440.3 36041.32 36389.76 36583.27 28700.55 52647.89 46095.94 13744.98 41159.43 23011.72 33928.89 5970.879 17464.81 13751.91 34353 42656.53 42561.19 48054.71 28969.95 30049.24 22425.61 22354.31 27987.96 25375.65 45249.7 34482.95 45844.78 14912.29 28343.83 26452.17 30250.46 19972.64 15945.48 21318.64 30310.44 45360.42 30212.85 28265.18 24714.61 26851.64 36927.21 14977.66 31611.99 38918.63 51254.23 59813.94 18530.46 27527.9 39751.21 52575.48 35587.74 39815.14 50016.78 50850.24 41319.12 29415.16 53144.04 39327 D-Arabitol 292817.2 344127.2 301570.7 163636.4 134678.1 212608.6 198281 175223.8 222851 209386.5 204966.8 97430.53 132502.5 76202.01 264479.3 144032.7 174088.1 199561.1 181618.1 154525.6 261789.2 163183.3 212001.6 214476.7 243225.5 202837.6 216916 130216.3 278896.4 135559.3 285689.2 205710.7 134439.5 157766.2 190338.7 245402.4 202619.1 199038.5 144325.1 207746.5 396398.8 138484.5 341762.8 107037.1 172777.9 296205 142837.4 163553.5 313415.3 313537.3 246840.6 198793.6 270017.8 174747.5 251838.4 201576.9 154942.7 115384.4 Citrate 9067813 13889880 7333690 9316915 7470096 10369150 8909651 7201344 11964720 14521360 7695548 5917896 9734939 13864220 6644884 6723046 7502348 7372666 7448432 8417549 10215350 7889892 5942588 6920432 9386422 7917242 8177380 9844979 7734596 13183120 6541598 12406960 9384075 14774070 7518436 12424860 6092598 6995684 10019410 6972644 3508684 12764490 7509080 7099468 9510055 9273479 7836452 5590762 5730662 4473700 3589836 7753282 5245426 11602160 9168520 11881660 4921659 6881898 2-Oxoglutarate 526903.4 709511.3 605456.9 409484.8 285214 651307.1 819077 406606.1 899933.7 418368.6 891273.2 216370.3 325815.2 174834.9 866330.7 602516 872905 519101 654766.1 546106.8 936103.8 513449.9 477136.6 657416 1160469 455409.5 735582 397378.4 619096.1 295380.2 694958.2 504594.2 304067.2 347714.9 389529.3 453084.8 542784.8 371609.2 337899 388763.2 858912.7 297383.2 342249.5 315536.8 929233.7 732957.3 258870.8 301866.8 617234.5 1027774 618401.6 828971 572377.8 857641.9 571869.8 369734.3 481715.3 344283.8 Succinate 5893086 7658120 7110986 5389436 5370670 5229268 6804762 4964480 2836059 3602657 6779850 5650540 1788331 3656347 7346370 8165490 9706399 5568270 5925652 6944340 4280590 4232982 6550668 5856426 7908160 6078382 5756948 5892490 8267812 5835774 10036440 2875667 5231847 1135401 7566402 3187474 8165830 6403182 6972292 7253952 11975040 3620895 7666610 6635434 8611469 5707424 4559200 4643168 11938050 11482520 9418309 6540182 8717339 3641115 6587112 5844922 11090760 6340888 Fumarate 1878116 2694576 1417800 1426388 1635932 1963517 1760092 1455367 2100346 1968098 1622378 1205093 2347197 1521087 1501956 1943873 1479706 1823490 1482583 1433718 2261999 1932646 1385212 1531549 1824017 1561017 1796674 1200544 1742990 1922659 1462278 1877138 1254056 1648008 2074283 2061968 1886527 1286440 1838544 1645766 1214300 1395680 1525048 2272428 1908063 2127621 1436134 1032487 1283455 1345620 1136468 1494743 1597638 2151726 1775600 1811942 1601443 1822632 Malate 20128960 22979200 13968070 14703860 14598150 18295540 15146560 12729380 15116250 12597630 15945600 12033210 24398800 12277840 15465030 20006700 16276480 14189120 14757900 18845050 20824760 16903500 10658410 16327840 14748960 12921670 14623880 10378480 14146390 16342450 11289830 15612570 10814220 12118160 19216160 15082780 14964220 10173460 15339650 14021330 11926780 13572550 14471770 16829490 17259950 16767700 12944990 7322880 11100120 11422150 10981670 14025400 12177920 14313630 12222340 16241110 15241080 15291860 2-Hydroxyglutarate/Citramalate 1730434 1868197 1831328 1123669 1340988 1244779 1003616 759197.4 908411 1595925 1169420 1095355 1693510 1138083 1388586 1595808 1125898 1155092 1061662 1518851 1776522 1315959 1670682 1251322 905437.7 1239899 1604184 1284017 1679995 2011427 1682651 851525.7 767681.3 767163.8 1242209 1042179 1304305 918587 1448811 1801620 1598498 1175578 1617864 1824860 1302759 1236873 1050891 968256.2 1368020 1296459 1148802 1133311 1598552 1498511 1454587 1087399 1247652 1199209 D-Erythrose 4-phosphate 73917.44 23430.96 90494.62 105009.5 77510.63 139615.7 130693.1 54168.24 108557.7 47906.49 118809.4 155143.5 152386.3 132640.6 93810.35 151348.2 170255 141820.1 147878.1 138397.9 106638.4 155951.3 63334.9 76521.39 109880.9 91526.96 72247.96 76624.37 66286.68 101706.8 65316.45 136753.7 64798.89 54520.27 55076.24 241618.3 163076.4 140188.4 111556.4 73022.79 125404.2 94649.79 80646.54 202216.2 117216.2 53065.05 63064.02 81144.81 52969.43 100835.9 98587.47 128575.7 81687.7 69722.87 62730.04 76478.73 147771.2 114129.2 Sedoheptulose 1/7-phosphate 152260.4 181080.2 184924.6 116229.2 134065.3 140691.1 104524.5 110077.5 71598.23 109864.4 150979.6 114014.1 162958.2 86546.09 105236.6 129165.6 125743.6 99963.7 94962.81 176807.2 173667.1 169171.1 166353.4 143993.1 100025.4 138179.6 129731.4 91822.04 116776.9 122697.9 134025 108205.8 73818.57 79303.12 114706.2 166297.9 120302.9 102818.2 110826.7 131287.5 224213.1 127536.9 147722.1 128936.2 88234.01 109304.1 101945.3 115416.6 152285 171474.6 195790.3 116137.7 120033.1 104263.4 54723.29 118758.1 110012.3 101624.4 alpha-D-Ribose 1-phosphate 2945410 2424504 3154921 1901206 2214033 2595625 2001868 1980818 2638757 4024871 2120488 1828679 3387493 1816831 1801055 2850230 2368397 2582670 2578122 3092627 3692275 3382446 3286740 2320725 2664066 3723823 3416785 2517399 1918870 2164861 3762417 2650884 1549458 2657996 1771225 3731500 2206120 2140383 2887410 2907435 3378372 2599091 2400136 3241685 2326523 2586043 1845808 2560264 3050339 3071501 2287630 2414187 4777462 4575228 3301617 2692977 3069925 2842255 Glutathione disulfide 173951.8 286907.3 102517.9 175283.1 191685.4 206718.2 153071.5 250142.6 379080.8 155330.5 208419.7 189385.6 170974 212930.1 294045.2 212980.6 265292.1 348912.6 210982.3 183450.2 248946.8 222097.4 134727.6 258768.7 331481.2 207577.6 236990.8 229463.5 187388.1 161387.6 118861.9 353861.1 320124.5 186860.2 164402.5 187772.2 180710.1 242816.6 185791.1 238421.9 237050.3 149577.7 174798 58061.05 312385.7 181846.5 153026.6 234960.1 237303.5 302256 326555.8 243063.6 237717 251447.7 221384 249766.2 274710.4 234763.6 5-Oxoproline 15177490 20581250 14043800 16467390 10813860 22332490 23721740 11612440 11953700 14401400 16938710 12222400 11592640 14491810 10797960 14576290 17567280 11228680 12695160 14994230 11302200 10289300 10907180 11146900 19195140 11943260 10847520 15133000 12965500 21189230 15414590 18217240 16316710 16261850 9052803 29335670 22627280 17190010 14338310 10452410 14147920 14696650 10078770 25334390 23926640 10426440 10402010 11232800 11023270 12235780 9810249 17849460 12352060 21063720 10816210 9952447 15789950 12739820 S-Glutathionyl-L-cysteine 269301.1 294746.8 182838.5 342722.3 227518.9 388738.4 317205.3 191203.8 184533.6 169899.5 231053.5 148527.1 259019.5 153876.1 144464.4 306692.1 290569.2 191378.9 182466.4 317107.5 274689.2 177596.6 143715.3 291912.5 476580.6 137940.3 138738 198712.1 203547.7 150759.2 259097.4 374785.5 273143.6 196485.1 134576 343163 383762.9 415111.4 184843.9 168600.1 286923.3 123301 99698.98 135953.7 393582.5 135671.2 86505.65 220849 161668.1 205761.2 119318.7 328853 209441.9 349011.4 142997.3 140534.2 289890.3 305353.2 Ascorbate 66135920 93092700 63411220 95956980 54545240 88458140 88604920 91313260 82354390 106001500 86188780 69273990 52537250 74845380 90654710 68185640 82642010 88494440 89412250 82358040 67766550 61631100 91574860 62418380 88212360 99528900 92375700 81903220 106919400 56201680 89976640 81237450 69054730 83931710 81787470 91647130 89672870 70308840 77773930 87776640 72974950 105251300 105957200 66157940 96399420 62994460 86729660 79851940 104425800 96367650 75357830 80681480 84057760 73840140 98540380 93969770 94325920 58931360 Dehydroascorbate 1970440 3077516 2721684 1952310 1269100 2706814 3495466 1557845 3441562 2166521 3613325 902129.5 1345386 716695.3 3538433 2598654 3807872 2321121 2785906 2609168 3707644 2114517 2164706 2434920 3770185 1851832 3062381 1784776 2644361 1489805 3082977 2289895 1155259 1522678 1698972 2117828 2512252 1774218 1521717 1575880 3568913 1424903 1314938 1235412 3806777 2910209 1117876 1165743 2767997 4067986 2140691 2693201 2378019 3567493 2221837 1659194 2193394 1403728 gamma-L-Glutamyl-D-alanine 141822.9 216147.7 181069.1 126340.2 220070 235382.4 225008.7 176886.6 241492.6 164651.3 267768.8 201296.2 217223.9 111887.8 201645.5 266638.2 245054.4 179946.2 236924.1 212034.9 162243.3 210053.1 164576.5 127533 224156 188140.4 142488.9 183004.2 199865.9 250976.5 182256 174649.7 151285.8 166254.2 184586.7 408865.7 319738.8 191255.1 161069.9 112123.2 154664.8 173964.5 133679.2 396917.2 249182.8 190075.9 146303.8 305476.3 206177.4 257483.1 148542.4 306271.5 217195.3 137337.8 178326.8 207116.6 263467.7 161415.5 (5-L-Glutamyl)-L-glutamine 230512.6 313450.1 283768.1 354252.6 161351.2 338060.7 253222.2 354232.2 269625.7 284132.5 278755 236515.1 266107.2 147587.5 287657.1 299686.5 260410.3 312445.4 309410.6 335150.1 451162.8 354369.8 340395.8 242578.8 460071.7 342513.3 261604 314917.3 142417.6 178498.9 246905.3 365761.9 159653.5 237972.2 109352.7 555986.2 213298.8 174368.8 193251 192380.9 227460.2 284153.8 181833.7 254770.2 187176.9 176663.8 170048.4 476127.6 163397.5 258528.7 127426.9 349388.4 241801 246838.9 225733.9 152635.5 262824.6 222630.6 5-L-Glutamyl-taurine 43108.09 129602.8 81550.22 66169.09 50784.12 62513.92 91247.05 80846.12 65822.7 111095 51908.89 44560.27 27394.34 33123.86 65626.84 45003.29 49372.01 35805.78 67568.16 42994.26 109717 44603.88 88218.38 67825.84 47002.33 75226.14 49590.39 54373.07 55185 50157.3 57322.98 48876.61 51987.68 58260.87 49089.34 78214.49 69300.13 66548.43 59381.21 57844.52 57813.37 82226.01 53827.94 31472.68 103626.4 52576.53 35065.22 103556.1 118516.6 55098.18 52522.6 62794.48 52279.29 85051.96 71841.84 57117.41 55766.83 61758.14 Cystathionine 90968.06 127573.5 62062.68 362897.4 335979.9 324554.9 391876 233705 286399.8 59383.25 375879 415876.9 343798.1 348938 74298.19 426042.5 294254 299575.5 286313.2 378936.3 103573.4 263144.7 89908.59 107239.5 307792 46016.88 55201.58 216844.1 76273.51 435309.8 74634.43 330903.8 394772.3 228098.2 69858.12 675998.2 450781.8 358046.5 480422.6 22055.2 103459.3 117729.2 64289.95 675746.3 192659.4 69346.13 123061.9 191614.4 111046.5 54742.98 91408.06 337772.2 183789.8 141922.4 72621.79 109701.9 367652.4 373146 3-Phosphonooxypyruvate 89084.73 110193.8 126155.9 66635.21 86998.62 85833.37 127743.5 100121.5 132350.4 116539.9 141209.4 75879.81 101832.2 62187.25 119065.1 113811.1 154578 131025.9 149331 101013.1 121858.9 142028.5 142552.8 104585.3 96218.8 107400.4 114987.7 103260.7 113359.6 128707.4 114400.6 99995.38 78439.81 87255.47 119334.8 100852.7 101968.8 101740 104461.1 88573.12 101162.1 88300.91 89220.28 154776.6 118573.4 125923 103480.8 82444.99 100234.5 95907.96 125708.6 113716.7 125685.6 120639.4 137373.5 82884.65 126018.3 98902.5 Ornithine 105153.7 135951.5 59860.86 177463.3 102301.5 138826.7 175489.5 136581.2 214052.3 72518.48 130067 106860.9 88801.91 71160.47 92601.77 74050.8 158674.9 123370.3 110075.7 114813.9 71866.46 116844.3 31107.43 89102.13 143296.2 69496.7 37879.94 96611.6 91211.03 73552.41 72298.45 272130.5 109356.2 132960.5 106528.9 169033.1 131537.8 157881.5 142339.5 54659.54 66631.61 84899.69 80896.84 92894.71 80364.9 120450.1 93576.91 93841.29 58060.05 81309.24 71185.37 120039.8 73159.2 59301.51 46802.9 116566 111999.9 90110.9 Argininosuccinate 43750.23 24630.9 32100.33 24765.62 53970.04 47981.61 47761.97 30030.67 25624.34 28152.03 30390.32 40133.27 56476.06 29851.12 16367.54 33754.71 65290.11 25045.17 40424.85 41547.86 44455.58 43707.7 34742.24 39113.24 23381.97 22060.7 22329.39 21357.22 41419.11 67959.85 33733.16 46136.51 29536.16 40218.04 43311.14 50535.75 43001.52 42648.76 63869.33 33839.41 28486.18 47467.19 25471.74 52598.47 37898.03 32831.59 37748 14382.56 30431.37 20174.38 37257.66 49829.11 57316.11 36207.23 10223.33 54709.46 78503.23 54356.25 N-Acetylneuraminate 1045973 1138640 1150203 516924.4 606169.2 617369.2 529284.4 561999.2 567403.6 767858.8 515781.1 482360.8 789320.8 440511.5 639194.9 914457 556264.6 567830.2 420821.9 581438.3 610327.5 630433.1 755767 548691 473878.3 749327 804034.3 538039 644501.6 808747.2 700066.9 407045.9 256136.9 386229.1 702046.7 539474.2 692286.1 433978.8 598512.8 593795.7 617802.3 798927.9 596328.8 897481.2 654779.9 600923.5 483043 611857.8 730714.9 781440.2 599089.2 522689.8 818162.7 817675.2 619541.7 581261.5 604571.1 683860.8 alpha-D-Glucosamine 1-phosphate 146302.2 100079.8 135906.4 143767.5 112813.9 154984.5 122722.2 101887 89217.94 100588.5 148131.7 71355.68 73626.56 91913.93 127524.5 134546.8 159082.9 125128.6 126750.5 118259.2 87679.06 107166.4 129821.9 115283.2 168196.9 104590.3 118182.2 57851.69 147125.9 104514.3 163249.1 126714.9 109845.6 88963.79 149484.1 163975.6 143386.1 146626.7 132290 129902 140811.1 107272.5 137515.2 90318.46 130234.5 107926.7 106269.7 64455.55 118066.4 135086.4 140713 86240.27 165913.9 99442.46 128439.4 148023.4 113653.1 132963.3 1-4-beta-D-Xylan 79055.65 128579.4 110548.1 55618.16 58742.73 90825.88 103894.9 53049.82 84171.79 71581.78 64695.5 33422.69 44237.14 29831.9 76215.49 62336.5 77336.34 72933.66 63758.54 72664.42 79393.24 71361.35 93236.94 53458.09 69930.27 93774.07 79380.29 59230.02 89702.29 73262.2 128306.7 76878.6 49938.75 70687.47 50713.34 64168.93 64375.15 53088.71 72276 62135.3 92909.84 78139.15 85037.68 73353.66 87832.07 100138.7 37184.46 51495.92 89420.21 66656.8 53337.61 76283.42 92789.65 95738.84 106097.7 76669.49 71896.34 59709.42 UDP-N-acetyl-D-glucosamine 711372.5 1097900 818466.2 747979.6 484338.2 722283.4 882282.9 753250.8 933015.6 675429.6 647274.6 538815.6 680157 445918.5 940317.3 720112.5 886704.1 946833.4 847352.2 885957.8 995517.8 673048.8 1061764 609247.6 914906.9 799947.8 906670 907183.3 691930.4 523254.9 668253.2 716648.3 642882.4 540534.6 731656.7 631509.2 739632.9 592140.1 590674.5 828517.3 993526.5 786486.3 848235.8 471877.9 720551.5 810396.8 585378 807618 761469.6 659549.4 792344.9 669720.8 819737.1 603397.9 798767.2 871243 783360.6 624873.8 CMP-N-acetylneuraminate 156309 194375.2 124956.7 120041.1 114380.7 157062.9 196620 159040.5 177611.2 120601.8 168320.3 108287.7 155958.7 113072.6 163068.7 156455.7 183412.5 178870 164198.9 173166.2 152824.1 148230.7 161694.2 127504.7 186086.4 97491 160577.8 114263.9 130155.9 160407.2 128099.6 162465.7 161422.8 113944 105486.5 143602.4 158874.5 151386.6 136283.6 119061.8 168221.5 99818.07 127631 114486.4 159090 133633.5 76388.3 122446.2 144057.2 125054.6 131653.7 173215.3 159385.9 144832.7 122087.4 136364.8 155484.4 141426 Glycolate 92046.04 66288.09 234975.4 0 47770.56 101770.4 99653.66 0 100918.8 0 141836.2 0 0 26988.4 186381.1 0 154732.4 168192 74192.41 63716.61 271809.6 0 191226.8 0 286019.2 46899 100256.1 0 112474.8 56696.93 65638.84 52276.11 0 0 0 0 83419.81 0 0 0 222890.4 0 46168.11 0 345642.8 0 68697.2 0 0 126415.2 139955.7 151626 87309.23 0 100266.8 0 0 54336.08 Homocarnosine 532149.6 430848.2 368830.7 980850.7 1064216 1265466 1328668 731770.5 1164234 294555.2 1062355 892696.7 1173008 1005537 503800.2 1675798 1563516 1596187 1140422 1213826 344356.1 1289198 382541.1 540084.2 1442269 452096.5 442648.8 592732.8 582008.6 1417767 545964.1 1260297 779933.7 916673.8 485507.6 1356716 1496593 1263594 1309363 225289.2 639810.3 408551.2 551049.5 1726239 1039002 675387.4 413601.3 344619 656729.1 547846.4 501236.5 1424752 877582.3 770187 615787.8 506173.7 1557463 1405544 Phosphocreatine 45687.71 18132.11 27490.09 1271626 252472.8 40032.31 631875 23970.11 36214.75 13618.9 377010.6 103503.1 12701.43 112094.6 58403.5 29960.22 214858.4 39508.47 47714.25 475130.1 41227.25 31344 6439.113 161680.7 709384.8 6536.65 126551.4 260418.3 102136.7 861915 0 68255.49 228400.8 15424.76 81922.95 93804.18 947499.7 413813.2 230119 13223.33 117837.9 216009.1 10417.14 82340.91 500693.3 27685.54 70191.38 43594.72 132339.2 240802.3 46607.52 395297.2 5301.432 80264.16 21152.85 108357.2 61664.67 230961.4 trans-4-Hydroxy-L-proline 6733818 12541620 7163116 5831104 5162608 6723864 7027154 6655194 7690988 7749832 6556172 4622629 5864050 3825356 8746194 6918494 6293024 7260774 6749034 6433598 9832969 6017888 8629943 6562402 7431328 7406332 8189656 6977340 7232148 4956044 7612318 6526612 5293094 5534692 6165994 6700854 5972618 5581846 5664326 8359422 8045522 5481762 8419429 5034472 7496332 8024334 5323120 7146342 7324630 6781820 6373224 6557144 7547662 7478520 8938777 5926174 6291190 5643838 Taurine 135575900 194082500 159655500 111723000 87407400 113935100 152318600 138448600 138485100 146895100 132201600 92047580 85065100 75057180 167524000 104924500 116958700 123384800 123837700 128497700 203592300 108430900 162147300 146191900 145604100 146275800 157836900 110287700 159172400 86092840 152652300 136122100 108490300 109936200 125487100 94601630 128640300 128199900 103622100 150241400 148312300 112900600 147425700 62966130 166603700 133695600 119554400 177218300 154214600 172781700 136614200 114595000 147420600 151949700 142421700 127221500 118168300 101807200 3-Sulfino-L-alanine 139352.8 136213.2 162537.6 69515.45 63364.84 115270.7 144149.6 61082.98 68304.88 27275.91 173373.1 24383.46 130254.5 29968.37 78572.16 137786.5 176210 84852.46 87603.29 82248.82 143092.5 85227.12 77003.23 128719.4 152450.4 73026.8 81378.09 49002.06 85138.65 64714.3 97650.27 119178 50584.8 67796.33 94201.78 48585.97 92498.35 170455.5 41344.73 56866.93 135030.9 42051.29 52397.96 87950.23 155852.1 122499.5 26730.77 79895.94 80068.09 112252.3 72544.66 105032.1 148003 164679.9 55570.7 24208.83 97654.71 88169.38 quinolinic acid 191197.5 311565.5 303430.6 150003.7 124721.6 142009.9 179536.9 260173 177290.7 250790.9 173737.4 121568.1 94263.62 78147.66 333543.1 141736.6 201268.8 133168.5 246527.8 168588.3 379614.7 143548.1 322771.2 240979.2 171394.8 232932.6 232644.2 162487.2 245285.5 142345 249950.4 208606.9 153880.6 163775.6 170941 74296.75 188111.4 204001.4 153691.6 215891.5 230351.5 166919.4 152753.8 93117.98 293797 264955 172049.6 407846.1 310696.9 246786 197308.2 159132.4 194495.4 255570.2 244383 144648.5 112015.7 149057 Anthranilate 47693.02 77659.35 35776.38 38254.88 15474.32 39482.38 41672.86 27920.53 37189.85 14972.02 42473.93 15586.93 16767.48 17150 31936.37 22390.83 29668.05 30373.3 37525.7 24185.86 58867.93 35018.35 24281.53 37602.81 52706.61 20073.37 43593.17 21162.07 19595.42 15113.5 16835.39 22030.52 21392.09 16388.55 18939.27 28256.57 25166.58 24065.4 18102.07 26268.31 16071.68 13591.87 18210.25 17431.22 30656.57 27571.69 18750.72 32268.12 13619.09 20931.64 18012.24 27240.17 24699.93 32069.95 22022.52 13543.37 22884.62 36663.47 g-Oxalo-crotonate 103343.9 144037.4 94364.02 101418 105692.9 138630.2 145660.8 94833.52 83126.14 68346.59 132922.2 91867.73 108318.6 128394.2 69662.09 96339.38 108853.8 79298.2 96051.84 83410.2 84798.12 100257.5 75003.06 75597.42 89242.44 55227.97 58976.2 50315.19 67447.34 150590.8 103887.1 107600.6 109302.2 121661.7 100627 149721.9 116675.6 131404.1 91238.62 78086.74 80737.93 0 66466.26 177521.8 119628.8 65034.86 84731.71 96340.44 56181.02 71756.98 54500.96 107634 89856.96 116999.5 54409.33 50298.91 103131.9 97008.02 3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione 90213.3 107096.6 88619.47 120240.7 115194.8 110857.1 144647.6 88751.32 95540.91 86919.66 146602.3 142170.6 126813.1 91221.41 89964.38 148501.5 132481.5 131163.7 130745.4 165186.3 105813.7 131204.2 99040.26 86443.41 141645.8 101178.2 79185.73 111862.1 92885.94 132905.5 82578.88 131138.5 84172.8 89387.69 96539.71 167674.8 138805.3 119604.5 147079.7 94458.63 127907.6 92622.65 86600.18 115928.5 102582.1 95670.25 86254.49 68107.63 107979.7 116686.9 113626.5 117753.7 143797.5 124975.6 87468.97 83561.21 141317.7 132519.9 Glycerol 3-phosphate 1148160 522049 1356965 4919780 3313959 1543481 3885334 452960 511831 440243.3 3611557 2628222 266520.7 1406876 2900763 2784716 6110320 1276094 2776692 4971990 759385.5 708554.5 497711.2 1477983 4649870 284575.8 2803067 2229151 2754449 3469978 349576.1 797918.2 888058.6 280319.8 1803043 2587501 5469458 4435532 4055805 1760570 6518666 842345.6 1544038 3296987 3405219 355277.5 574835.1 2650459 5630214 6760322 3519798 3347505 1243360 687410.6 745405.7 1190672 6610854 3275235 Ethanolamine phosphate 8142658 7290524 8969160 1889474 2296754 3105885 2444874 2849341 2812966 5101008 3138393 2080978 2552516 1487620 5653156 3422809 2400616 2621212 2880869 3361095 6323090 2506860 5189069 5543744 2661305 6622052 7200678 5732904 7599906 3017697 7967788 2387736 1717833 2976343 7212872 2067567 2986147 2225594 1926575 6270674 7404392 6563204 6491938 2583502 5673318 7712222 4430286 4303818 8378876 8400971 6935152 3182476 7559240 6744662 6629164 5838730 2085743 2581393 Sphingosine 1-phosphate 57775.41 65488.94 45761.16 67075.53 99697.7 66704.65 87124.38 53977.34 80695.85 39241.1 56777.3 63511.74 99560.21 57606.83 84460.59 93923.09 86320.07 87078.21 73018.02 89195.72 54161.08 86334.67 50498.3 46422.16 60624.88 62216.86 71853.63 37368.86 61129.53 119230.3 76160.84 81835.41 85041.79 29286.26 59612.78 46071.83 79395.48 43824.28 84752.74 73576.05 58904.96 47403.02 65624 92892.01 55857.39 84841.26 32774.66 70527.69 78938.27 47414.68 51895.23 69494.2 81966.16 71598.93 60350.98 46586.53 125705 85935.54 Sphinganine 1-phosphate 118544.7 44059.29 22732.29 86817.7 9284.021 12954.76 15713.84 82916.51 100852.6 179204.2 93797.53 9457.536 77720.48 99911.59 144298.5 96007.8 74843.93 73453.59 131501.9 86741.24 21007.48 93461.41 120367.9 90150.45 88150.62 132498.8 17841.53 199370.4 22170.57 8612.044 133706 104327.2 82631.2 78914.52 21239.12 102545.9 106898.6 84179.3 62926.39 140860.7 113261.6 221558.8 131660.6 75978.41 130109.9 22169.88 107878.3 82900.16 129433.4 124239.6 120164.6 89273.72 109306.9 155218.5 128211.6 41802.86 117805.4 66566.44 Butanoic/Butyric acid 124227.9 151292.2 126691.9 73066.02 101756.1 139220.3 141273.2 77253.93 121616.2 62514.91 117538.1 50841.83 114417 29816.18 118612.1 183039.5 182178.8 110321.5 121926.9 92011.48 143617.8 114392.9 153957.1 126127.1 203481.1 95313.9 119377.7 59190.25 127196.3 74006.48 168470.5 134905.8 68922.52 55624.26 128981.8 110228.9 104465.5 105412.6 72525.05 81248.52 145477.4 34414.09 97267.4 93945.85 171935.8 126412.6 37908.71 102550.3 107450.8 146722.4 109278.1 157499.5 165864.6 156318.6 123414.2 41480.42 124673.2 87481.15 Pentanoate (valerate) 66794.3 76473.69 121686.7 33224.88 44423.86 58552.06 98642.21 43466.74 96334.52 29028.09 129889.2 26524.29 52249.69 13339.22 80882.63 97148.09 171229.9 96999.34 82428.43 60215.11 104477.8 88374.99 107530.4 74282.91 124187.4 53092.02 76341.21 18203.17 76611.19 42966.76 94205.12 71187.63 35518.86 24539.11 61732.96 16623.65 59477.02 63644.09 44424.88 37902.21 87434.24 18408.54 37722.21 67481.46 139041.6 120186.5 21691.33 45861.61 65818.81 105415.7 77271.31 98555.09 88894.54 105659 83213.68 8985.089 96234.02 64837.36 Hexanoic acid (caproate) 677761.3 1046050 909763.2 592398.2 664428.1 854391.3 649231.5 485782 777119.9 362610.5 745666.1 275229 795135.1 239885.1 635397.3 1076901 937897 775577.6 717372.7 627812.2 829905.3 681855.5 823820.4 705101.2 1059871 536114.9 544221 455865.9 764390.1 457725.8 1032882 708394.5 635951.4 422652.8 738650.2 473111.3 547716.9 780390.1 449228 579878.2 846211.8 247137.8 520823 559347.2 874060.4 877345.1 352383.5 504256.6 678369.7 722190.5 630691 753504.7 753379.8 856539.2 600981.8 402776.1 876614.2 624780.7 Heptanoic acid 685631.1 1105162 827580.2 498893.1 707934.2 739944.7 611946.4 434624.6 624890.2 336283.6 656338.2 248470.9 742926.8 214812.8 523633.8 962156.2 854497.5 777957.8 672094.2 516219.4 793520 575340.9 763849.9 672027.4 940418.9 511353.3 492489 439360.2 676211.1 388803.3 809760.1 669313.7 661215.6 412088.4 889153.5 401350.8 457000.4 766897.5 399083.7 657189.8 767519 270148.6 564691.1 526420.3 887944 798413 347836.4 465836.1 584224.8 663067.3 600511.8 624035.9 716026.5 719662.8 549859.3 451466.3 609042.1 639718.9 Octanoic acid (caprylate) 809376.7 1202373 1140135 953394.2 1110991 1142652 825305.5 540277.4 1139836 538670.2 934790.7 404265.4 1058847 340073.1 628559.1 1580875 1163018 1021067 939851.7 869768.2 1021183 981393.3 971045.7 1100138 1649502 796401.8 725822.7 733195.8 991892.8 484481.5 1142039 1366318 893318.9 451920.1 1015620 824357.2 642395.4 782422.1 770744 768324.4 1205447 447281.3 745281 784354.6 1090215 815293 420075 394955.2 897125.7 806244.2 791107.8 953142.8 929028.1 927450 732654.8 903201.2 1037729 895751.3 Nonanoic acid (pelargonate) 1655836 3358100 2784445 1910502 2345986 2708098 2260764 2023070 2269025 952456.4 2477244 997320.4 2693190 590527.2 2019747 3285128 3086807 3027427 2318869 1739281 2815514 1914104 3107081 2446601 3263687 2242969 1637303 1595829 2140011 1388984 3293524 3388191 1823837 1648055 2154708 1977199 1955812 2582876 1733071 2323700 2609706 1215379 1731425 1501700 3475556 2744458 1271128 1732841 2350886 2323322 1020149 2628157 1830629 2757737 2148776 2159630 2780110 2118464 Decanoic acid (caprate) 360578.5 537656.8 360571.6 304294.3 342492.9 371246.9 353749.4 237575.1 381939.7 180772.1 331119.8 162826 379610.9 166858 347768.8 490562.2 520853 418972.5 330808.8 284450.5 121310.7 369379.9 381318 293002.9 530750.2 334922.9 229526.7 221899.9 441308 278969.8 469349.3 425907.2 390653.5 314214.4 206336.4 317264.1 251828 343939.2 307794.8 252090.6 465805 136192 265307.7 221819.6 519097.2 388843.3 203435.5 248266.8 373793.5 364126.9 299531.8 261868.2 333149.2 496741.5 299458.4 314707.9 431277.3 354320 Dodecanoic acid (lauric acid) 240964.6 336286.2 267887.7 147363.2 209167.6 290406.8 243843.5 190710.8 241820.8 179175.8 282687.5 119595.8 234519.9 120216.1 223153.7 391902.3 294082.1 302399.7 258175.3 232630.4 193790.8 263220.8 295843.8 260317.8 239466.8 183950.5 204591.3 170119.6 265142.5 190057.5 307031.1 285457.3 180321.7 216557.8 224051.7 173776.7 189805.9 280471.8 162500.1 171909.1 259624.3 125127.3 206649 204408.2 296974.3 250978.7 155803.6 222500.4 224942 257568.1 208546.3 285343.8 254938.7 290094 254063.4 204824.9 325183.4 148317.8 Tetradecanoic acid (myristic acid) 372314.5 452410.6 325513.4 401372.5 315820.2 406534.7 364335.5 366928.3 453755.6 253759.5 408773.6 250210.9 476197.1 235316.8 373654.5 513930.3 527693 440284.7 446807.3 331193.6 401959.5 439175.6 417063 335734.8 514534.2 318966.6 245172.8 268445.8 297104.4 277463.1 417018.4 484753 358597.7 327576.8 331371.7 425090.5 418555 415436.4 377813.2 359320.4 404354.3 169312.2 263109 395419.9 456057.5 294111 246493 308574 378543 364002.8 304988.3 460472.6 399924.7 379132.5 352956.9 246304.6 501881.4 395825.3 Hexadecanoic acid (palmitic acid) 7891560 14849340 6836954 5580122 6301098 8637531 7213074 7106638 7402812 7748254 7176462 4561586 7216130 4935416 10105160 6096408 6051850 5488850 7852472 5618220 7811534 5679180 7142302 8246060 6793210 6926426 8278336 4209014 9182805 7214088 9014887 7292260 6162896 7590474 5034282 9293017 8356250 6056464 6693832 9046816 7815558 4490636 7941130 7948608 10574350 8058934 4553344 5729106 7659198 7557538 5615266 6803882 8082334 11083610 10028300 4653622 7825230 5686020 Octadecanoic acid (stearic acid) 61704430 23811340 13561790 32924540 6992566 9053917 9749452 35732040 49733280 54239910 44426740 4935932 37466110 20759430 65484840 40976180 36365160 38697190 64192770 42078430 11372130 44550780 61537110 47555490 46425300 59483640 12723460 48756340 14196190 6556322 68774520 45846880 37152180 38823480 10409480 48244140 51903030 38279810 32026250 64252000 63029600 42561910 65469550 36825650 76236190 12681510 36496910 43776820 64514720 68363410 54277460 41580060 62932230 83253780 67981940 9745419 56147760 29196860 Tetradecenoic acid (myristoleic acid) 14344.5 26976.92 12823.22 19371.74 14844.1 29873.69 31662.27 15021.99 22659.57 13784.24 22591.66 15134.73 19179.38 15362.98 15409.21 15832.73 23313.41 14768.67 19014.83 18939.98 13407.66 13252.1 13583.34 14459.61 32446.53 11710.85 8460.256 9714.503 14866.69 12831.24 12192.12 23321.53 19609.92 20476.09 9707.741 19022.12 18953.51 18711.1 15057.27 11423.8 11005.24 8916.876 9339.902 19718.3 30986.68 14933.69 13160.09 10045.75 8439.874 9773.739 6976.717 22748 9421.3 18201.63 14791.59 9589.571 17499.58 21098.35 Hexadecenoic acid (Palmitoleic acid) 472136.2 728465 464484.5 312798.1 328527.6 1043705 482749.7 328651.1 563020.9 455371.6 435249 351344.8 534290.3 199969.7 510689.6 461824.1 554776.7 437441.5 415964 320936.4 464998.7 485314.2 369566.4 390066.2 457680.4 474345.6 345237.1 228856 310592 335342.2 580791.3 452599.5 325757.5 406996.2 229164 1012642 670489.1 443546.1 348195.7 350130.5 332788.9 224427.8 275367.8 437531.5 1138477 292150 239660.8 399342 405842.4 331580.3 214263.7 421383.1 372490.2 585123.6 468676.4 189467.6 388537 323885.3 Octadecenoic acid (Oleic acid) 5538156 5308648 4715404 3304074 3461271 6699772 5020744 3825305 5824236 4259374 6100296 3013657 6231486 2670430 5113948 4247940 5216000 4547012 5481087 4204354 5208182 4543041 4381102 4329770 5436289 4999802 4171394 3516459 4892358 4354266 6830814 6311846 4010485 5290200 2715482 8845482 6352688 4829562 4453784 4785922 5092442 5456092 4350874 4924242 7837936 4292860 2987105 4397928 5282194 5310072 3531868 5919258 6124616 7399982 5179440 2731129 5407790 4073015 Linoleic acid ((9Z,12Z)-Octadecadienoic acid) 735159.8 1037347 844875 512008.8 637798.5 1412484 763234.6 441699.4 663980.7 732733.8 779233.9 626288.6 690149.4 423121.5 657711 580877.6 706108 593513.5 808240.6 454480.8 762454.5 805111.5 581207.4 605504.8 709845.9 704814.5 619406.4 602823.2 422411.5 473586.1 890235.1 773494.2 403702.4 760546.7 456285.7 1857663 1153470 608305.7 552664.7 567684.1 420373.8 305917.5 488943.6 651702.8 1675381 532660.4 402737.6 572152.3 500741.7 423706 290232.8 661654 700079.5 852651.9 670128.2 454020.2 691372.1 664664.2 a-Linolenic acid (Octadecatrienoic acid) 34242.02 44148.07 42314.95 21156.22 18444.69 70206.18 30436.2 22234.88 30811.9 33413.61 36245.84 22636.94 34068.21 14268.14 29955.42 30701.58 36650.89 25192.31 23689.07 17578.33 33194.28 36108.27 28719.38 28631.35 26901.81 35106.16 25390.36 33026.22 29908.21 15997.44 36730.93 26068.64 17289.99 31359.84 31744.34 63988.73 42911.82 22342.49 21494.74 22214.34 21035.54 14906.75 26829.14 25586.88 90715.01 31502.73 30606.32 29584.27 26026.51 20916.35 17582.96 21596.88 28763.23 34827.25 30914.76 31984.79 26081.73 21594.65 Arachidonic acid (Eicosatetraenoic acid) 26002020 23332760 19771410 12827850 11420880 16119620 14391470 15730760 15193800 24038560 17073630 10659330 14802430 12353020 29925260 16766760 17260730 16576860 22363630 14520160 21816140 19547190 23332310 20611670 17140500 31536080 22484140 32049240 23419800 12885740 29250090 16333640 11408640 22952530 18911670 23834940 18323250 13560280 14688040 28096400 31785470 17013960 26761540 17079710 25745770 18102250 24256380 25301090 32405580 36611150 21394840 20457280 29261990 21693740 32529490 19985330 19159080 13111800 Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraenoic acid) 5564.704 17283.83 3610.92 10076.77 5306.413 12240.38 19392.69 11629.55 21001.51 5089.914 15273.84 8068.656 5641.68 4943.448 6621.698 3351.116 9201.958 4787.545 6226.787 12067.25 7731.756 4693.049 3026.406 6688.182 20167.02 2624.104 2354.628 3975.756 9495.441 8342.679 1633.721 12505.21 10254.83 15879.03 6221.357 6051.92 5067 9781.905 14330.72 4443.158 1986.174 2895.836 4286.902 5172.545 14038.22 4395.916 4969.87 2790.81 5578.672 3988.88 1908.615 10722.8 2527.491 4679.625 3475.874 6745.122 3168.767 3657.12 Docosahexaenoic acid 3023768 3932091 2881897 2722023 3030063 4997274 3576033 2991538 4155349 4248686 4347724 2065060 4349726 2812801 3469963 3682786 3510106 3262922 3960433 3010775 2769562 3496340 2732637 2636278 3807316 2994518 2595078 3931336 3272912 2987739 4282296 4250650 2607777 4648378 1945044 8498280 3989112 3113980 3917169 2689868 2777511 2345258 3806099 4713880 4638666 2878476 3102228 2771690 3008812 2316618 1889760 3727739 3553221 3725467 3796244 2625650 3756752 2562426 Adrenic acid (7,10,13,16-Docosatetraenoic acid) 415734.4 720392.1 543950.6 253493.3 421433.6 538611.7 335566.4 226296 331839.1 567313.7 394995.5 235328.5 497266.8 202442.5 426785.8 363563.1 304424.5 257859 320562.3 333366.8 432039.8 388725.5 428348.1 277679.3 246991.8 458750.2 386814.8 296621.9 540840.3 579671.2 666079.7 405032.3 198707 463584.8 342519.4 713594 478911.6 270566.4 403632.8 450845.6 496695.5 398343.6 473612.6 578897.3 491385.2 395586.8 376542.9 391333.4 535277.4 473758.9 337633 364038 474165.1 529655.5 361866.5 335658.8 315909 258344.1 Eicosapentaenoic acid 131332.2 195965.5 128728.5 181326.5 160621.2 312495.4 205929.7 181440.8 292007.8 170079.2 245015.1 148884.8 221877.2 118886.1 188293.5 257335 248120 314580.5 249398.8 166987.6 155650.7 315259.8 194231.8 177296.1 180419.9 151087.6 114667.7 246386 143661.4 130335.5 145150.8 279824.8 219075.2 221733.9 73279.59 543334.1 298655.5 182931.7 147963.6 115141.8 202356.8 133880.8 102083.2 217603.9 243916 87933.6 102913.6 248204.6 178991.1 133867.1 80567.97 289034.2 199054.7 227610.8 216603.2 103340.4 281012.1 133850.1 (8Z-11Z-14Z)-Icosatrienoic acid 220500.1 368394.4 271811 196184 206835.9 352578.5 232760.6 144173.8 236727.9 314873.3 231564.1 153389.3 238587 123579 237445.9 200867.3 216013.2 210432.3 269194 182213.9 240349.5 250458.7 228970 180326.5 197494.5 275914.3 182197.8 213078.4 287187.9 258416.4 364249.6 267203.5 171829 248174.9 158554.5 469530 296469.4 203962.6 175766.3 175477.2 254633.4 144263.5 245685.3 217102.7 308902.9 197250.9 160366.6 255837.5 340029.9 338506.3 171262.2 255200.6 315184.4 281631.8 297578.3 176768.1 230503.3 192233.3 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid 91257.28 94465.7 61195.86 55939.33 86931.3 137047.1 82468.62 66639.01 104848 86105.94 95399.6 55840.88 114279.1 60235.8 75152.36 81119.2 78038.79 85905.1 88355.7 66005.75 88097.91 97866.59 72774.12 66392.18 81232.5 65700.75 52086.33 45661.6 62692.13 84107.8 102873.4 109871.9 57453.87 104339.5 42117.05 216927.3 123947.7 75848 89392.5 50163.96 54272.29 25875.24 63321.73 114440.9 118181.5 56942.66 52564.08 73968.46 51779.09 46789.52 35193.56 77195.44 83801.37 88886.59 63553.23 53374.39 96665.09 62218.35 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name CmpdID parent medRt ATP C00002 505.9882 0.5558586 ADP C00008 426.022 0.5831211 AMP C00020 346.0558 0.6519972 Adenine C00147 134.0459 0.6845238 GTP C00044 521.9828 0.551376 GDP C00035 442.0172 0.5717667 GMP C00144 362.0508 0.6188159 CDP C00112 402.011 0.5606354 CMP C00055 322.0444 0.6014661 Thymidine C00214 241.0813 0.6478103 Thymine C00178 125.0342 0.6493747 UTP C00075 482.961 0.5445781 UDP C00015 402.9946 0.5589132 UMP C00105 323.0284 0.6145601 Uracil C00106 111.0186 0.6751281 IMP C00130 347.0394 0.6221224 (S)(+)-Allantoin C02350 157.0357 0.6728788 Urate C00366 167.0199 0.6457014 3',5'-Cyclic AMP C00575 328.0453 0.6800616 5-6-Dihydrothymine C00906 127.0499 0.6526145 Pyridoxal C00250 166.05 0.6875167 4-Pyridoxate C00847 182.0428 0.6731014 Adenylosuccinic acid C03794 462.0666 0.5388771 UDP-glucose C00029 565.0474 0.5649122 Phosphate C00009 96.96815 0.6132225 Diphosphate C00013 176.9346 0.6050647 D-Glucose C00031 179.0551 0.6467664 D-Glucose 6/1-phosphate C02965 259.0222 0.5835367 D-Fructose 1-6-bisphosphate C00354 338.9884 0.5500231 D-Glyceraldehyde 3-phosphate/Glycerone phosphate C00118 168.9883 1.748783 1/2-3-Bisphosphoglycerate C00236 264.9519 0.5461507 2/3-Phospho-D-glycerate C00631 184.9847 0.5625592 Phosphoenolpyruvate C00074 166.9737 0.5658787 Pyruvate C00022 87.00729 0.6379226 Lactate C01432 89.02291 0.6312436 Mannitol/Sorbitol C00392 181.0709 0.6655564 D-Ribose C00121 149.0449 0.6666746 D-Rhamnose C01684 163.0604 0.6752099 D-Arabitol C01904 151.0603 0.6694676 Citrate C00158 191.0186 0.5827184 2-Oxoglutarate C00026 145.013 0.6829985 Succinate C00042 117.018 0.5871803 Fumarate C00122 115.0021 0.5752098 Malate C00149 133.0128 0.5731282 2-Hydroxyglutarate/Citramalate C02630 147.0288 0.5769337 D-Erythrose 4-phosphate C00279 199.0007 0.6089954 Sedoheptulose 1/7-phosphate C06222 289.0331 0.5859836 alpha-D-Ribose 1-phosphate C00620 229.0114 0.5929157 Glutathione disulfide C00127 611.1445 0.5609531 5-Oxoproline C01879 128.034 0.6302956 S-Glutathionyl-L-cysteine C05526 425.0804 0.5980956 Ascorbate C00072 175.0239 0.6247311 Dehydroascorbate C05422 173.008 0.6852661 gamma-L-Glutamyl-D-alanine C03738 217.0822 0.6411543 (5-L-Glutamyl)-L-glutamine C05283 274.1044 0.604773 5-L-Glutamyl-taurine C05844 253.0497 0.6067646 Cystathionine C00542 221.0596 0.6370662 3-Phosphonooxypyruvate C03232 182.9676 0.729773 Ornithine C01602 131.0811 0.6609429 Argininosuccinate C03406 289.1152 0.5993323 N-Acetylneuraminate C00270 308.0985 0.6176693 alpha-D-Glucosamine 1-phosphate C06156 258.0381 0.6052216 1-4-beta-D-Xylan C02352 131.0337 0.6796802 UDP-N-acetyl-D-glucosamine C00043 606.0743 0.5664781 CMP-N-acetylneuraminate C00128 613.1397 0.5647646 Glycolate C00160 75.00733 0.7059453 Homocarnosine C00884 239.1145 0.6716552 Phosphocreatine C02305 210.028 0.5660938 trans-4-Hydroxy-L-proline C01157 130.0497 0.5786015 Taurine C00245 124.006 0.6486409 3-Sulfino-L-alanine C00606 152.0011 0.6258746 quinolinic acid C03722 166.0166 0.6460644 Anthranilate C00108 136.0391 1.901187 g-Oxalo-crotonate C03453 157.0119 0.8649239 3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione C04287 159.0287 0.6499621 Glycerol 3-phosphate C00093 171.0052 0.6002309 Ethanolamine phosphate C00346 140.0107 0.6250367 Sphingosine 1-phosphate C06124 378.2415 3.850428 Sphinganine 1-phosphate C01120 380.2555 3.697582 Butanoic/Butyric acid C00246 87.04366 0.6843226 Pentanoate (valerate) C00803 101.0593 0.7030214 Hexanoic acid (caproate) C01585 115.0751 1.77436 Heptanoic acid C17714 129.0908 1.941863 Octanoic acid (caprylate) C06423 143.1065 2.042274 Nonanoic acid (pelargonate) C01601 157.1222 2.124516 Decanoic acid (caprate) C01571 171.138 2.203105 Dodecanoic acid (lauric acid) C02679 199.1697 2.390228 Tetradecanoic acid (myristic acid) C06424 227.2012 2.66056 Hexadecanoic acid (palmitic acid) C00249 255.2327 3.070805 Octadecanoic acid (stearic acid) C01530 283.2639 3.696201 Tetradecenoic acid (myristoleic acid) C08322 225.1856 2.45797 Hexadecenoic acid (Palmitoleic acid) C08362 253.2171 2.704782 Octadecenoic acid (Oleic acid) C00712 281.2484 3.114715 Linoleic acid ((9Z,12Z)-Octadecadienoic acid) C01595 279.2328 2.769502 a-Linolenic acid (Octadecatrienoic acid) C06427 277.2171 2.549194 Arachidonic acid (Eicosatetraenoic acid) C00219 303.2326 2.662944 Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraenoic acid) C16300 275.2015 2.436281 Docosahexaenoic acid C06429 327.2327 2.554231 Adrenic acid (7,10,13,16-Docosatetraenoic acid) C16527 331.2643 2.9493 Eicosapentaenoic acid C06428 301.2172 2.471528 (8Z-11Z-14Z)-Icosatrienoic acid C03242 305.2486 2.849787 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid C16513 329.2487 2.680276 METABOLITES_END #END