#METABOLOMICS WORKBENCH zys1986062186_20240710_200014 DATATRACK_ID:4997 STUDY_ID:ST003349 ANALYSIS_ID:AN005487 PROJECT_ID:PR002083 VERSION 1 CREATED_ON July 23, 2024, 12:55 pm #PROJECT PR:PROJECT_TITLE Data accqusition for targeted metabolomics PR:PROJECT_SUMMARY To obtain the metabolic alterations during endurance exercise, we performed a PR:PROJECT_SUMMARY metabolomics study that enrolled 19 race-walking athletes using untargeted and PR:PROJECT_SUMMARY targeted approaches. In total, 859 metabolites and 411 lipids were identified in PR:PROJECT_SUMMARY the untargeted methods, and 465 metabolites were quantified from targeted PR:PROJECT_SUMMARY methods. This extensive dataset offers a valuable resource for understanding the PR:PROJECT_SUMMARY systemic metabolic changes induced by race walking and assists researchers in PR:PROJECT_SUMMARY identifying biomarkers of athletic performance. PR:INSTITUTE The First Affiliated Hospital of Dalian Medical University PR:LAST_NAME Zhang PR:FIRST_NAME Yunshu PR:ADDRESS No.222 Zhongshan Road, Xigang District, Dalian City, Liaoning Province, Dalian, PR:ADDRESS Xigang District, Dalian City, Liaoning Province, 116000, China PR:EMAIL zys196062186@163.com PR:PHONE 041193635863 #STUDY ST:STUDY_TITLE Targeted metabolomics of human race walking ST:STUDY_SUMMARY To obtain the metabolic alterations during endurance exercise, we performed a ST:STUDY_SUMMARY metabolomics study that enrolled 19 race-walking athletes using untargeted and ST:STUDY_SUMMARY targeted approaches. In total, 859 metabolites and 411 lipids were identified in ST:STUDY_SUMMARY the untargeted methods, and 465 metabolites were quantified from targeted ST:STUDY_SUMMARY methods. This extensive dataset offers a valuable resource for understanding the ST:STUDY_SUMMARY systemic metabolic changes induced by race walking and assists researchers in ST:STUDY_SUMMARY identifying biomarkers of athletic performance. ST:INSTITUTE The First Affiliated Hospital of Dalian Medical University ST:LAST_NAME Zhang ST:FIRST_NAME yunshu ST:ADDRESS No.222 Zhongshan Road, Xigang District, Dalian City, Liaoning Province ST:EMAIL zys1986062186@163.com ST:PHONE 0411-83635863 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - 79_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 79_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 79_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 79_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 81_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 81_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 81_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 81_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 83_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 83_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 83_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 83_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 84_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 84_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 84_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 84_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 85_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 85_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 85_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 85_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 86_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 86_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 86_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 86_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 87_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 87_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 87_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 87_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 88_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 88_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 88_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 88_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 89_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 89_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 89_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 89_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 90_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 90_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 90_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 90_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 91_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 91_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 91_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 91_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 92_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 92_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 92_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 92_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 93_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 93_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 93_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 93_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 94_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 94_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 94_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 94_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 95_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 95_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 95_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 95_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 96_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 96_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 96_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 96_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 97_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 97_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 97_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 97_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 98_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 98_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 98_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 98_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 99_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 99_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 99_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 99_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip #COLLECTION CO:COLLECTION_SUMMARY Sera were collected from 20 male student-athletes with the informed consent of CO:COLLECTION_SUMMARY every participants, and the study was approved by the ethics committee of CO:COLLECTION_SUMMARY Shenyang sport university (No.2022-6-30-01). Samples were collected at four CO:COLLECTION_SUMMARY different time points. The first point was fast samples collected before the CO:COLLECTION_SUMMARY race walk at 8:20 am (name as REST). The second point was collected at CO:COLLECTION_SUMMARY immediately after the race walk exercise at 10:30 am (name as STAT). The third CO:COLLECTION_SUMMARY point was collected at the 3-hour recovery period after the exercise at 13: 30 CO:COLLECTION_SUMMARY pm (named as REC3). The fourth point was fast samples collected at 22 h CO:COLLECTION_SUMMARY post-exercise on day 2 at 8:20 am (named as REC22). Blood were collected in CO:COLLECTION_SUMMARY plastic Vacutainer blood tubes, allowed to clot for 40 minutes, and then CO:COLLECTION_SUMMARY centrifuged at 13000 g for 10 minutes. The sera were frozen in dry ice CO:COLLECTION_SUMMARY immediately after collection and then stored at − 80°C untill analysis. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY There is no treatment. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The aliquots were thawed at 4 °C for 60 minutes and then gently blown with a SP:SAMPLEPREP_SUMMARY pipetting gun to allow uniform distribution of the sample. Then, 120μL of serum SP:SAMPLEPREP_SUMMARY was transferred to a 2 mL EP tube (Aixgen USA), and 480 μL of methanol was SP:SAMPLEPREP_SUMMARY added. The samples were vortexed for 5 min then allowed to stand for 10 min at SP:SAMPLEPREP_SUMMARY room temperature and centrifuged at 13000 g at 4 °C (Thermo Scientific, USA) SP:SAMPLEPREP_SUMMARY for 10 minutes. The upper extracts were transferred to a 1.5ml tube and SP:SAMPLEPREP_SUMMARY lyophilized for 3 hours in a vacuum freeze dryer (Labconco Corporation, USA) and SP:SAMPLEPREP_SUMMARY then stored at 4 °C until injection. Prior to analysis, the extracts were SP:SAMPLEPREP_SUMMARY redissolved in 500 μl acetonitril-water (1:3,v/v). Quality control (QC) samples SP:SAMPLEPREP_SUMMARY were prepared by mixing equal amounts of samples. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY RP chemical derivatization method CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters ACQUITY UPLC HSS C18 (100 x 2.1mm,1.8um) CH:SOLVENT_A water; 0.1% formic acid CH:SOLVENT_B acetonitrile CH:FLOW_GRADIENT 0-1min,15%B;1-10min,15%B,10-16min,15-40%B;16-23min,40-95%B,23-26min CH:FLOW_GRADIENT 95%B,26-27min 95-15% CH:FLOW_RATE 0.3 mL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Polarity switching for MS was used. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ng/mL MS_METABOLITE_DATA_START Samples 79_1 81_1 83_1 84_1 85_1 86_1 87_1 88_1 89_1 90_1 91_1 92_1 93_1 94_1 95_1 96_1 97_1 98_1 99_1 79_2 81_2 83_2 84_2 85_2 86_2 87_2 88_2 89_2 90_2 91_2 92_2 93_2 94_2 95_2 96_2 97_2 98_2 99_2 79_3 81_3 83_3 84_3 85_3 86_3 87_3 88_3 89_3 90_3 91_3 92_3 93_3 94_3 95_3 96_3 97_3 98_3 99_3 79_4 81_4 83_4 84_4 85_4 86_4 87_4 88_4 89_4 90_4 91_4 92_4 93_4 94_4 95_4 96_4 97_4 98_4 99_4 Factors Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Acetic acid 13566.17 23932.7 29090.89 25496.82 21599.84 32526.23 42843.49 21743.92 24026.7 31831.6 5726.34 17991.74 19343.73 28496.46 18678.3 22469.19 35650.77 2125.51 13081.28 35337.08 34583.74 37108.32 33063.9 69809.55 48818.65 40832.64 75353.2 58391.6 69207.83 61196.83 33639.92 62521.07 58401.78 47189.82 91292.42 64508.92 25953.8 51435.17 30290.94 12897.23 84495.82 18485.84 19233.04 26312.54 42190.53 25364.16 18893.43 28648.04 25270.78 16692.42 41795.35 28734.51 44030.52 17560.67 27190 39478.87 31580.09 19970.63 30187.7 26972.01 24666.1 47569.11 39876.7 62057.08 18561.85 35742.97 15400.24 18873.35 62810.92 20906.75 45292.63 20966.22 23297.51 27297.33 41557.64 29182.51 Glyoxylic acid 35228.79 21156.94 24119.64 24857.7 52299.92 29881.92 35080.85 27596.79 30564.35 43252.53 23985.42 33622.16 30351.12 23329.13 26617.1 30087.07 32467.56 18786.17 30371.3 35955.01 33245.36 36136.82 36867.64 39352.54 22803.91 24750.8 28482.65 25252.17 27463.49 42040.17 29925.59 25537.11 27800.07 28718.6 35586.02 27578.31 34968.23 28725.94 23519.58 34827.96 37799.43 35291.35 29189.76 39235.45 34953.11 36185.42 38541.83 26604.67 31191.51 30418.94 26527.37 27543.43 36924.16 31697.73 32791.16 37823.6 30380.9 30858.93 32248.03 32819.77 30554.11 46194.16 37290.64 33542.89 33013.07 25049.06 29965.32 26579.17 32736.94 38389.09 37651.27 27193.91 32827.67 34301.55 32779.09 38624.57 Propionic acid 913.75 1659.51 2957.23 2063.1 2323.66 2240.37 4240.67 2108.55 839.9 2719.18 709.54 2281.11 2390.78 1964.92 1643.49 1260.41 2494.64 831.87 1943.88 1371.88 1372.61 2185.27 3176.86 1815.43 1126.21 2703.7 1350.49 1544.18 1221.76 1673.6 1107.27 2685.98 2213.04 1327.06 2712.1 1647.55 690.03 1077.06 1227.83 1186.84 1462.28 1334.14 1122.5 1791.64 2654.71 1780.54 854.12 1984.49 1522.85 817.44 2036.69 1407.52 2738.64 1676.36 1721.41 1153.73 991.87 947.58 1705.93 1457.39 2600.47 4328.55 2737.88 4618.86 2516.36 972.6 1468.3 1815.21 1533.62 1692.96 2790.15 3286.23 2408.91 1603.6 2485.41 1347.55 Glycolate 9924.33 10496.71 6659.98 9429.95 10857.7 12118.39 11040.75 9157 9376.91 15963.32 7286.47 7583.15 5883.15 9819.57 8179.97 7655.56 10661.46 6913.98 10118.12 16706.81 13825.34 9659.16 13139.18 11713.64 13398.67 10867.76 9630.23 11491.23 13241.09 12119.9 9278.65 7381.64 15029.57 8958.89 11323.68 10508.85 14350.29 11937.76 11730.54 10134.43 6993.37 11185.99 11274.02 12228.37 11767.05 10930.15 8523.63 10207.6 10426.77 9143.33 6545.37 9171.11 9184.79 9239.55 10290.76 12905.81 11256.13 8756.88 6860.41 5479.68 11483.61 13281.36 13903.48 6877.67 12329.19 9268 14376.3 8570.27 7264.27 6368.92 6825.25 8392.05 6571.76 12606.96 15030.68 11298.86 Pyruvic acid 72832.62 164249.54 177974.96 179624.58 122149.01 170643.31 229181.69 189597.91 79426.84 172124.98 113409.96 110682.66 95076.09 144219.81 175171.11 101372.49 203851.6 64955.28 103479.3 105887.41 163699.32 208038.65 220906.69 142909.83 161611.73 138822.76 157059.54 149628.8 118328 138444.06 126605.2 114193.37 151057.43 138666.63 129530.85 182744.83 127234.78 109874.08 129405.24 151378.59 143154.7 169084.33 150139.59 199855.45 164446.75 176684.11 128314.34 105000.78 155677.33 89454.15 140848.84 154449.59 146756.72 106750.04 166196.29 105425.81 107715.53 101787.92 137845.61 115980.38 130395.51 195181.27 205399.71 156820.8 149841.44 126777.36 138818.45 129931.81 94233.19 129332.6 174398.61 208809.56 139479.51 225932.63 128374.69 98153.46 Isobutyric acid 243.84 253.93 319.22 357.46 306.55 545.7 366.76 527.02 234.58 478.22 253.33 396.71 334.86 302.85 327.52 378.94 475.7 134.03 279.53 336.15 416.04 499.91 539.07 437.8 379.07 188.17 397.96 337.92 252.3 364.95 390.71 436.88 411.91 238.25 416.03 343.14 337.63 275.62 242.44 250.25 392.39 320.78 277.68 375.5 280.02 397.12 210.33 291.99 306.41 311.46 362.28 311.78 330.4 321.82 396.73 339.84 262.76 273.74 231.16 300.3 325.28 346.65 410.49 340.71 398.64 352 226.03 392.47 341.1 335 296.13 269.39 314.46 432.5 766.39 200.82 Butyric acid 191.43 536.36 1127.59 1115 1096.75 824.94 1583.62 649.32 351.63 1140.58 275.02 498.18 458.16 1315.5 405.96 443.19 829.62 95.715 757.72 375.39 464.67 725.17 745.44 551.57 440.03 748.29 413.61 590 553.15 684.18 329.18 458.14 1018.14 377.62 798.32 500.42 401.73 487.64 404.61 442.08 421.53 673.33 441.63 618.02 1188.13 634.39 322.6 716.97 484.66 213.19 897.03 1249.07 495.55 337.27 610.04 392.24 592.75 205 464.01 823.49 1605.07 2744.1 2240.95 3159.68 922.5 620.14 1177.86 786.83 325.6 803.53 3483.28 1354.87 809.38 822.02 693.86 649.62 Oxalic acid 96244.88 88472.44 85983.74 70584.44 64202.45 56824.11 102324.63 67790.51 87010.13 157043.33 47408.85 26874.9 68008.5 52698.96 49742.77 49129.66 75435.28 16761.64 71557.43 118050.21 108135.45 134746.06 82329.73 69751.42 56580.55 75772.19 72989.14 66085.86 91995.84 61014.04 28108.43 54242.36 56444.45 42610.93 63479.47 49779.82 82689.98 96120.68 103857.38 134929.28 85706.2 92773.09 91845.87 120311.97 160065.83 150470.67 156373.1 199778.44 102938.33 50017.64 103036.24 82719.07 105345.39 65736.77 67838.8 49034.47 115873.71 143759.32 151370.35 125776.07 113563.02 153134.72 132639.93 143365.37 114544.7 136755.55 162946.12 97108.92 55455.54 124031.62 117096.51 101258.18 76598.75 92324.03 125202.3 127224.8 Hydroxypropionic acid 3248561.65 3538369.11 3398556.92 2956497.4 3766280.71 3272761.72 4105685.67 3804227.08 2222931.55 3330144.48 2785482.31 2945214.27 2242416.88 3075617.88 5292201.47 2882505.78 4807696.58 1756102.39 2591994.4 5382149.86 3940955.36 4255037.44 3841480.1 3665812.77 2722216.51 2436319.72 2945466.69 3004215.4 2273293.14 3046474.44 2647726.8 3328421.88 2871262.98 3595779.27 2910667.76 3015634.72 2484701.8 2692944.41 3002943.13 2234531.33 2194223.24 2552419.24 2470756.67 2998360.11 2333825.9 2566942.19 2387232.14 1664572.91 2917496.07 1553749.41 2297481.57 3631274.82 2714425.26 1947337.02 3126858.05 2141589.55 1820135.12 2579711.13 2324881.95 2142636.46 2006587.7 3684060.6 4038877.09 2398743.87 3433504.97 3280432.12 2456916.56 2444808.56 1674054.66 2839212.12 2669835.56 5867182.78 2721591.51 3793235.37 2947845.62 1838045.53 L-Lactic acid 1688.92 1106.09 2628.11 1108.92 1774.48 3282.72 2764.65 1910.09 1070.35 3249.33 1512.83 1980.63 1405.86 1639.41 2227.49 2129.63 2258.15 1005.8 1094.39 2876.13 1565.34 3576.67 1446.27 1600.68 3853.72 2304.18 1772.21 1534.03 2548.08 2438.1 2672.11 2232.2 1638.21 2440.09 2638.14 1772.81 1895.57 1188.86 2283.22 1395.25 2157.62 1018.98 1546.02 2828.05 1670.84 1810.12 1085.32 2378.7 1825 1620.1 1789.12 1082.16 2023.42 1705.19 1194.12 2547.23 2117.28 2614.48 1349.31 2254.82 1372.67 3216.64 3594.57 1833.09 1662.87 1429.5 1585.29 1525.14 5379.9 1666.06 1319.93 2635.1 2136.64 1766.2 2745.51 1370.53 2-Ketobutyric acid 1678.71 2783.1 3695.53 5046.37 2510.61 6524.63 7847.77 6862.06 2123.04 3311.08 1636.49 2057.85 2805.79 1590.7 3048.17 1898.15 4031.28 1660.41 3287.29 3052.23 2505.9 6797.83 7672.3 5003.11 7103.25 7548.61 7921.33 4116.84 5468.4 3746.31 2159.62 4744.71 4001.31 4211.12 5633.13 8787.94 4432.93 6895.3 7705.6 2182.86 6945.49 2879.13 3147.74 4401.52 5726.98 5112.24 1856.47 4165.08 2062.1 2188.45 3596.4 1379.46 5355.08 2703.75 3077.24 2784.85 4607.54 4648.08 2670.84 4262.66 5261.46 3789.02 4725.75 8255.75 3876.85 2999.56 2800.21 3086.6 4263.68 4313.75 4688.72 3154.59 2534.03 6145.47 4797.33 4372.19 Acetoacetic acid 3344.66 5701.18 7588.81 10743.95 5267.78 13473.1 16421.15 13800.97 4458.44 6752.19 3447.45 4170.38 6687.21 3264.2 6554.73 4063.86 9163.03 3642.53 6995.14 5881.2 5273.55 14563.33 16122.7 10734.08 15218.79 16460.08 16456.66 8060.37 12092.97 8340.07 5030.67 10160.38 8462.13 9542.83 11628.63 18585.27 8635.82 15737.42 15412.16 4480.05 14449.94 6079.81 6661.06 9858.62 12421.94 11113.76 3752.39 8489.06 4245.7 4529.41 7044.92 3015.28 11883.78 5457.7 6509.52 6325.63 10035.24 9881.41 5703.22 9078.23 11435.8 8173.37 10029.88 17945.08 7727.78 6866.23 6265.71 6875.34 8479.36 8715.38 9901.79 6343.59 5455.6 13138.26 9718.77 9327.69 Ethylmethylacetic acid 179.32 92.43 358.63 301.67 249.44 506.6 388.62 544.63 195.1 445.74 55.9 367.83 181.01 238.4 192.42 243.24 468.68 27.95 236.37 185.17 196.58 439.77 412.7 378.05 299.84 173.01 342.75 275.59 152.65 285.74 471.66 298.12 328.24 271.77 300.11 234.24 278.38 111.46 149.09 223.76 373.41 335.37 284.24 464.69 237.71 533.71 135.22 135.2 282 221.06 266.64 167.49 329.73 196.91 346.54 275.76 182.73 132.55 111.28 295.11 292.41 374.14 328.44 144.76 197.75 183.18 256.85 262.05 367.62 248.58 144.93 336.84 320.25 326.06 721.89 206.97 Isovaleric acid 61.85 550.77 1159.02 928.76 340.53 546.28 1034.42 420.4 247.26 699.6 639.94 376.56 421.29 951.72 655.22 198.83 986.62 33.67 334.62 225.5 611.83 415.13 1125.02 900.92 1073.46 626.5 355.47 597.95 351.54 520.61 1951.28 361.89 1461.23 591.48 290.52 1020.62 568.8 750.27 370.21 769.33 1183.85 1218.58 902.02 1820.86 1109.38 640.18 127.56 359.06 853.72 782.86 777.59 517.36 977.65 148.2 1312.88 250.84 682.98 382.24 535.8 139.62 297.75 715.16 635.15 961.1 360.3 200.53 578.89 687.7 899.58 263.13 1147.17 540.64 242.63 1605.39 407.63 550.9 (R)-3-Hydroxyisobutyric acid 38248.04 32548.4 38824.78 39653.69 34577.09 78930.52 52768.59 64036.84 27844.94 42660.97 38565.56 47170.29 25869.61 45614.21 32728.63 42072.71 75487.89 18007.68 34459.77 77267.6 48372.2 78492.75 75003.34 80628.71 82721.12 36616.73 50262.56 51778 45777.9 47813.35 54402.13 55718.17 59473.55 38455.18 55416.24 82053.24 32365.56 48902.94 44688.04 27604.86 31620.35 24204.07 24180.47 31853.42 21659.65 35243.88 15081.41 24410.46 25168.77 25281.05 29904.32 34015.24 25322.28 29341.56 37651.39 19963.41 18526.58 46955.54 22554.33 23724.02 22450.91 26657.08 33607.03 22929.53 47302.32 53065.87 22563.47 30570.55 30102.23 27170.89 37588.1 35966.63 25930.16 58601.2 66917.87 22511.29 3-Hydroxybutyric acid 72817.36 46724 68089.37 69752.36 68276.86 147351.86 73636.28 84525.34 57550.78 68764.62 51625.36 67241.67 60714.42 82853.39 58994.13 92794.79 101313.15 31283.09 31153.01 273756.44 67438.96 103246.35 191657.81 633704.19 321738.47 207689.21 751878.22 317842.36 619839.06 371022.47 82800.77 519087.74 184785.96 349635.76 721307.54 355053.73 125185.32 502944.32 218569.54 40187.96 691577.96 40400.31 44750.86 60922.93 62877.35 45532.88 25201.49 155909.97 57225.37 62487.31 70289.62 80415.75 196141.73 69118.1 60186.27 149326.65 29110.81 124635.94 55622.12 81777.84 61234.78 109944.64 112236.85 200520.02 63633.33 104054.32 54576.06 89328.26 138273.77 80884.52 141639.64 80474.08 73102.68 103480.26 178394.19 81989.53 2-Hydroxybutyric acid 36296.26 25679.52 35416.97 38495.49 32764.24 57518.55 63214.61 60085.27 29880.15 26156.19 18929.85 22272.68 32580.37 13448.86 43408.76 26302.46 38989.44 19362.44 36667.54 64933.95 25306.45 62912.08 56912.54 57898.77 52112.91 63892.42 64496.85 34535.07 50744.5 37297.74 21497.16 58867.37 34426.08 46822.51 60221.36 65225.42 36350.02 78513.28 76895.54 13710.58 52282.37 18957.1 22505.57 25953.97 38219.46 32345.16 15483.57 31214.81 15486.07 18154.38 27133.02 15101.75 43592.5 20347.06 20542.54 27165.45 36202.26 50848.34 19435 30813.41 36401.72 37089.42 36896.41 50137.61 36520.1 34895.3 23269.87 24696.97 37275.72 35808.12 33429.46 34117.14 22010.38 45342.71 44648.6 34374.67 Glyceric acid 15161.17 13517.73 11261.39 12568.31 13448.08 12845.77 15230.9 13665.16 14150.79 20828.35 8361.52 7323.53 12053.85 10861.63 11777.74 8830.7 11380.3 6193.04 12967.07 26999.69 18464.45 20529.59 15129.4 13982.19 13692.46 16326.08 14880.15 16778.59 18371.31 14652.15 11813.55 14605.77 16419.68 11685.09 12908.41 11817.82 12725.23 15146.67 21838.62 18596.49 13760.63 14162.68 14287.97 15192.15 20196.73 17405.05 20832.08 14926.77 13958.11 8830.72 13916.91 12997.98 12381.92 10232.44 10723.87 11600.49 14926.76 15433.18 13291.35 14090.44 11536.58 13285.3 14236.88 13182.68 10062.65 13923.41 13048.12 10080.64 7294.85 11332.68 10986.89 9453.31 9513.81 9839.51 12350.28 12128.44 Fumaric acid 1105.13 1164.63 1160.44 1230.55 1215.37 1553.15 1250.58 1784.84 968.28 1353.21 755.93 1052.76 1183.92 703.6 1979.46 983.78 1497.72 723.78 957.37 4351.32 2359.18 1929.68 2283.13 1648.42 1690.73 1234.18 2333.61 2345.73 1801.06 1729.83 1271.13 2575.77 1664.81 1859.49 1441.27 1623.61 1529.59 1632.19 1579.18 1381.51 1134.3 981.47 1342.28 1354.48 824 1417.01 1244.74 1017.2 815.64 1171.32 1231.29 844.33 1376.84 813.76 1344.59 830.9 857.33 1277.36 1132.04 947.47 1328.63 1410.74 1163.7 1127.58 967.63 1319.35 996.1 781.59 1122.22 1125.42 895.1 1381.17 894.65 1531.04 1540.26 998.56 Alpha-ketoisovaleric acid 24170.96 31407.66 25334.87 30865.49 24045.37 35489.17 30948.23 33702.41 21566.35 33971.51 17473.02 23716.05 31066.75 17874.49 33933.6 24541.2 31502.64 16488.91 28954.12 31310.39 26436.02 28581.18 32088.31 33009.44 25837.68 24692.87 29212.93 29081.16 22583.39 27558.14 24384.21 33186.01 21911.32 23125.26 25366.94 32084.32 22706.24 27027.65 27275.97 19445.57 23979.17 23669.2 25255.16 28515.39 20111.1 28426.9 14991.44 26072.63 22750.63 17904.06 29412.38 20783.32 22865.3 20489.73 24060.82 30451.52 23359.49 19313.34 20067.09 19374.83 24884.03 22126.68 26724.5 23324.37 23008.78 29649.84 18023.45 22768.04 20179.69 23673.77 17665.48 19090.95 24050.63 35084.6 38443.77 22718.48 Caproic acid 342.67 398.15 397.11 621.09 694.18 768.35 1194.53 675.97 377.05 975.93 176.84 732.23 624.43 815.25 495.82 481.03 1031.86 54.89 522.21 804.7 681.3 850.34 593.62 707.61 470.15 537.02 1011.97 580.66 620.86 861.01 615.36 594.01 933.38 938.85 980.48 832.83 574.75 456.42 461.14 559.49 1021.87 293.81 612.44 598.64 422.81 1015.7 594.48 561.97 470.59 463.86 627.57 472.22 955.56 501.28 1060.25 1139.37 524.61 476.95 387.43 684.22 848.26 1060.98 1192.83 1726.13 742.01 347.24 682.62 429.34 676.2 611.44 1675.21 658.14 655.29 946.85 1054.71 543.62 3-Methylvaleric acid 66.84 39.19 67.35 25.64 15.98 79.49 55.72 41.29 49.36 124.63 17.29 46.37 76.31 2.81 70.5 32.67 92.73 2.81 50.95 92.71 22.59 64.38 54.64 60.04 14.56 30.77 38.31 74.47 6.02 56.14 27.26 35.68 61.54 34.34 51.43 67.43 20.9 33.56 30.72 66.27 54.16 14.3 60.42 122.72 31.31 51.17 43.74 32.27 65.36 5.62 42.47 20.96 104.42 17.91 39.46 102.82 39.18 60.7 52.41 57.03 48.55 131.32 77.33 13.1 21.92 37.42 18.21 19.32 73.21 64.09 29.73 61.44 23 91.4 79.45 44.71 Isocaproic acid 21.19 85.83 40.28 20.56 8.88 86.69 92.95 59.81 25.41 146.19 20.28 71.99 119.17 64.33 72.38 19.85 22.14 35.21 116.53 217.05 62.52 4.03 67.7 28.36 85.58 50.42 7.54 14.78 50.78 126.76 74.64 87.13 1.68 109.79 41.32 65.89 22.09 75.43 19.68 13.24 54.23 93.84 124.5 29.46 151.49 83.24 126.39 52.83 130.05 22.96 35.04 58.55 142.05 63.1 182.82 76.69 70.34 0.84 61.26 33.84 31.94 146.79 81.98 189.93 18.25 53.84 19.04 54.52 31.96 47.53 123.8 43.13 0.84 85.67 110.85 59.05 Succinic acid 2284.01 2446.59 2576.37 2909.02 3440.8 2671.48 2942.43 3722.79 3420.51 3835.22 1836.61 3255.88 2788.75 2129.29 3959.99 2754.1 3135.96 2014.29 3154.58 21991.16 8649.96 8257.15 7671.13 3946.21 4514.59 3225.23 7077.2 6999.51 5029.9 8803.23 7278.5 7998.23 5589.58 5928.31 5376.31 3467.02 6112.31 3876.22 2842.03 2367.48 2699.41 2567.44 2813.18 2704.1 2290.41 3879.34 3221.08 2626.76 2904.61 3170.9 2978.57 2308.59 4215.01 2940.93 2849.5 3707.63 2887.73 2764.41 2556.65 2519.51 3412.83 3882.7 3053.66 2423.09 3450.17 3026.29 2657.18 2404.93 3162.79 3269.21 2411.77 3340.62 2679.46 3362.36 4388.67 2793.92 Methylmalonic acid 24.28 154.46 147.85 38.89 181.84 124.77 57.72 368.52 142.36 141.67 237.52 111.89 180.82 134.84 199.82 297.19 227.44 29.17 50.58 404.38 281.83 417.45 339.42 264.12 282.99 93.23 701.21 289.92 165.25 621.18 101.36 368.38 358.37 416.32 433.22 53.53 239.87 159.93 53.26 144.85 94.91 154.18 175.53 263.11 94.61 526.06 104.67 99.72 391.71 2551.77 236.77 175.06 239.03 275.13 108.33 20.07 161.47 67.32 159.12 80.03 10.035 228.75 41.64 72.19 253.19 84.37 92.37 89.31 29.36 79.82 111.98 147.36 249.35 93.38 163.92 81.06 2-Hydroxy-2-methylbutyric acid 95.94 115.04 74.35 106.33 156.81 121.6 109.93 169.43 49.16 81.41 97.68 65.72 113.89 86.35 124.54 121.85 247.47 59.81 110.29 109.47 111.57 101.14 112.96 161.32 115.83 80.66 180.98 51.99 68.42 134.68 84.2 107.45 115.78 124.13 146.46 206.14 111.16 128.43 96.02 113.51 76.99 98.99 151.1 105.32 85.34 180.17 42.53 79.48 122.93 78.86 116.92 83.04 143.54 115.18 192.61 102.64 129.5 96.38 102.15 103.84 110.41 145.18 122.36 88 80.87 41.65 54.51 115.21 121.37 121.54 110.88 103.37 123.28 236.25 150.29 95.66 2-Hydroxy-3-methylbutyric acid 12590.96 12261.96 16610.19 15773.56 8045.91 13999.96 17234.65 21235.18 14554.69 15043.7 10903.65 8853.1 23736.81 12262.09 25672.37 14100.34 26308.84 9699.82 9506.95 19698.22 14216.32 24514.66 18333.53 8767.39 13427.61 16490.71 23059.77 17359.86 11532.66 16525.99 10510.03 27831.88 16518.31 27134.45 17719.07 24351.26 16876.99 10897.87 15762.45 12215.81 19258.55 17360.54 7942.64 13676.84 15999.66 23811.61 16271.03 11234.55 14845.81 8965.49 26605.65 12925.03 28876.14 15901.65 24936.87 16540.57 10653.22 14267.38 9122.64 15533.94 16446.85 8585.86 13374.1 13616.36 18043.51 16359.39 10444.24 13561.83 10353.9 24601.46 13853.52 23477.38 13955.52 25903.8 27431.33 9000.25 Hydroxyisovaleric acid 2097.92 1528.76 1200.34 2334.38 2686.23 2460.18 2278.26 3282.81 1412.7 1691.94 1383.32 1473.96 1745.86 1566.78 1757.2 1734.35 2974.09 745.38 1902.63 3006.91 1649.79 2051.6 3080.07 3597.8 2757.23 2108.15 3738.38 1746.48 1784.21 2086.41 2263.72 2208.83 2538.36 2052.74 2255.53 2731.35 1439.44 2196.59 2477.81 1564.59 1310.57 2406.79 2644.56 2053.31 1748.58 3189.03 1396.72 1397.71 1683.39 1592.34 1853.76 1578.59 2046.61 1550.75 2214.88 1245.08 1885.1 2238.24 1156.74 1123.86 1948.4 2213.9 1858.96 1720.18 2383.93 1454.22 1081.65 1689.05 1732.97 1646.54 1725.69 1597.38 1523.11 2616.82 2576.39 1677 (S)-3,4-Dihydroxybutyric acid 1535.51 1056.39 2548.02 2264.63 2138.34 2113.36 2609.62 1662.18 1468.45 2135.87 1569.07 1979.51 1428.83 1435.75 2349.52 2121.38 1745.22 721.05 1809.6 1852.17 1023.64 2468.86 2688.99 2679.06 2080.81 2118.12 1640.6 1603.43 1456.19 2565.72 2743.16 1900.27 1752.94 2305.1 2385.4 1730.72 1604.08 1975.15 2457.97 1202.44 1954.97 1707.24 1692.41 2033.14 1685.96 1825.46 1543.86 1420.56 1708.05 2263.32 1565.92 1304.92 2199.72 1782.19 1316.96 1454.22 2227.29 1998.69 1370.18 1433.26 1510.8 1897.01 1840.89 1485.44 1335.57 1295.58 1216.53 1316.61 1597.53 1318.26 1368.5 1798.61 2570.09 1522.32 1616.01 1546.8 Erythrose 282.85 246.72 133.44 100.6 242.85 191.2 233.61 151.89 206.48 285.55 108.65 81.95 186.73 102.52 209.68 124.77 190.54 53.21 149.51 316.9 266.04 286.39 207.1 134.56 255.21 191.1 370.74 223.61 248.21 170.09 186.38 124.25 197.23 356.62 222.08 140.63 285.27 166.35 260.91 277.51 279.76 185.25 170.93 267.89 423.38 327.87 387.27 463.01 403.32 165.7 118.54 176.78 168.82 189.92 102.75 183.4 240.11 283.56 267.21 233.3 147.2 204.11 206.48 183.33 145.16 167.54 198.01 163.51 100.54 211.11 204.88 147.07 142.74 153.04 184.03 184.82 Glutaconic acid 10263.24 9329.48 9373.49 8765.55 6918.67 10922.18 8055.14 9852.59 8628.68 8942.02 7445.02 6891.24 11514.89 8061.41 10744.16 10674.81 11600.23 5286.07 7351.35 11506.85 9508.64 9038.49 9550.04 6915.36 7757.73 6518.22 9528.32 9135.4 6455.81 10776.22 8451.02 12078.09 8413 9279.97 7705.19 8222.53 6172.09 6293.17 9758.8 9869.32 5946.67 9789.87 5610.66 8440.98 6803.24 10693.57 9320.78 5237.88 7021.05 6872.15 11662.82 6210.97 9752.45 8106.67 7018.97 6232.04 6813.15 17431.67 8974.19 6389.63 9517.98 7898.6 15518.32 6678.81 9338.03 8516.2 6732.95 8941.89 7385.12 14083.33 8285.43 12984 12427.49 9383.95 9470.58 7216.13 Ketoleucine 32975.77 28024.26 33810.37 36843.8 44960.2 51283.2 47171.23 51325.99 22115.38 44201.13 26187.04 41523.6 39080.28 29509.34 47622.99 41228.48 42645.03 20421.65 35395 39693.52 34613.94 32181.69 46203.34 43597.8 28944.29 28101.94 33097.75 28866.54 26641 30301.92 32047.82 34990.88 21049.87 25075.32 23299.59 28154.4 27793.32 28876.53 47874.32 33089.26 24439.34 36414.25 35662.6 43219.79 39052.4 37850.04 16401.66 39218.98 38452.45 28663.76 36866.09 32337.76 34551.67 33159.83 36330.73 40725.78 31532.65 31377.59 29003.37 33262.44 38462.96 36891.58 40455.85 37402.95 40766.98 33692.57 29606.4 38919.35 34522.25 39947.53 32977.45 34601.49 36424.92 42965.43 56951.95 33202.18 3-Methyl-2-oxovaleric acid 24914.46 24407.32 26537.79 32545.77 24187.1 38402.51 35415.53 37376.48 21686.5 29973.94 24145.29 25888.47 24253.36 26216.51 27914.22 27532.6 44625.54 18442.42 23997.47 24496.62 20959.4 22629.46 27617.61 25013.42 22315.87 22548.05 27093.26 20955.92 22450.76 24990.84 23477.92 34569.22 24365.21 20828.29 27942.61 26843.24 19842.63 20454.84 33490.78 22970.91 25667.19 23150.91 22679.88 26309.41 30374.07 32534.46 11202.38 27920.39 26276.04 18513.61 30791.95 23821.67 29049.77 21794.62 35329.29 32189.43 19740.2 26828.95 28861.42 29378.38 33195.92 36701.46 41849.77 36363.09 35037.63 34957.49 25134.84 33347.63 34152.73 38657.84 30643.05 33016.79 36615.54 53998.87 57471.88 26950.07 oxaloacetate 13872.46 19082.88 31732.04 12148.89 19665.67 12289.71 16880.1 12784.76 20379.66 34991.1 12612.8 17857.91 11422.68 13463.24 25086.32 20237.04 27075.18 16068.7 31016.68 16828.19 25907.71 22488.97 10141.05 37279.53 18433.17 33994.62 16387.47 14296.5 18278.32 22288.1 28718.05 24178.69 24085.86 29461.38 27809.73 42912.39 31977.92 15091.96 12385.1 26164.43 38631.48 36165.66 16147.3 19416.35 36827.19 33624.85 17495.8 26809.71 16202.07 38329.74 16417.78 23319.32 46477.71 7229.21 39649.85 22981.15 34811.01 19381.66 27233 41059.14 29009.62 26076.85 29255.61 19400.94 35589.6 19765.06 13696.35 14462.6 29807.9 19735.27 22930.99 19083.59 14548.64 34015.53 36561.01 9116.13 Glutaric acid 242.23 157.19 267.41 123.16 172.58 247.08 280.64 167.21 660.19 322.18 166.76 155.65 254.1 409.42 229.12 174.35 517.99 105.85 352.66 741.02 482.57 419.19 348.03 208.01 287.85 452.6 291.22 787.9 403.37 482.6 464.74 683.19 682.5 427.55 295.59 589.88 357.86 417.65 283.14 258.94 212.62 91.98 149.6 258.12 388 187.67 631.07 200.08 162.48 587.09 298.97 241.08 363.34 143.1 877.58 281.03 265.02 434.68 208.82 152.45 100.11 299.83 555.21 107.98 376.97 495.69 168.43 160.59 110.9 191.78 259.31 664.63 93.54 533.31 394.12 244.19 Hydroxyisocaproic acid 1826.61 1594.92 1788.71 1960.24 1616.46 2231.36 2184.98 3162.07 1786.65 1943.02 1895.73 1780.68 2365.63 1722.28 2700.99 2234.71 3205.21 1643.73 1760.55 3907.8 2148.3 2995.76 2480.76 1570.13 1901.4 1639.67 2775.05 2190.67 1773.15 2584.25 1897.22 3143.47 2166.56 2763.69 2533.51 2429.69 2136.88 2088.29 1979.88 1374.12 1750.21 1872.03 1261.84 1577.65 1441.5 2228.3 1047.72 1484.94 2012.63 1182.23 2382.84 1589.73 2401.13 1901.26 2181.4 1794.47 1347.34 2035.98 1397.68 1805.22 1874.69 1656.72 2002.12 1412.86 2281.27 2341.87 1453.23 1922.67 1614.22 2330.64 1824.32 2382.99 1790.24 2906.14 3589.14 1494.81 L-Malic acid 7016.41 7316.71 5990.39 8117.03 9065.95 10007.71 8407.75 12847.97 7054.49 9116.15 5394.54 6547.74 8289.61 5823.77 12234.71 5394.3 9160.94 4953.61 6564.33 32205.44 16004.53 11658.6 16415.51 11244.48 10472.19 8013.08 13073.7 15179.67 10944.94 12086.72 9900.1 14222.69 10286.15 13174.76 9189.4 11513.74 10292.9 9101.52 9617.78 6827.31 5837.44 7083.49 7732.68 7424.2 7055.82 10436.93 8265.72 5893.23 7022.51 5336.35 7624.73 6269.73 9928.79 5668.57 8295.32 6789.84 6106.18 9711.39 8118.73 6208.69 8131.51 8925.26 8948.18 7983.28 9625.42 8658.62 6947.76 6215.72 6083.04 9314.44 7803.42 10150.18 6261.56 9759.07 10272.9 5746.32 Threonic acid 29496.87 27735.5 23614.75 22103.58 22615.3 19670.08 26593.24 24103.58 24269.47 37059.95 16394.71 11676.36 22005.36 19803.87 20632.07 13433.34 18012.8 9848.7 21462.76 48861.4 37714.16 36474.2 30385.99 23779.04 22151.98 26145.34 28084.47 29943.86 31185.95 27638.95 18208.17 23050.66 29818.91 23476.6 22076.67 22199.04 23524.42 27612.9 34355.76 37484.62 29698.47 28015.54 24183.24 28639.36 33866.52 32902.79 33324.15 33988.75 28335.27 16113.57 22588.81 26261.4 33185.18 18719.1 21219.54 21687.87 31323.92 33950.19 29184.58 25477.35 22078.18 25690.84 23545.76 26068.62 21440.4 28866.58 25458.05 17883.68 15316.74 22061.87 26262.41 17053.83 15727.71 18557.51 20011.97 25974.67 Caprylic acid(FFA(8:0) 324.38 362.15 2055.7 2431.49 2179.15 3335.82 2721.41 1945.92 410.84 2396.07 1512.86 2842.33 1684.57 2295.79 1763.71 2595.42 3079.16 242.93 1273.02 1469.49 715.95 1114.23 1482.65 1581.42 990.97 941.5 1410.07 944.76 1021.79 1402.34 1670.42 1411.49 966.2 1223.64 1463.34 1251.11 608.9 1034.69 690.07 444.46 1523.36 208.82 493.53 585.46 623.41 2793.8 225.79 486.73 425.7 928.85 1436.14 280.99 1192.12 560.79 818.01 972.25 490.41 606.22 397.97 3101.19 2908.7 2773.71 5110.9 5400.81 2129.08 453.66 2218.01 2497.62 388.96 2881.74 3327.54 2270.11 2150.77 2613.97 2912.09 586.67 Oxoglutaric acid 34774.52 31831.37 28066.19 29793.99 32505.76 37575.52 35244.8 34510.4 32148.77 37975.92 19724.46 26828.2 32235.74 22613.44 41432.1 23884.92 35883.2 19633.01 30473.49 70321.51 57382.65 40218.72 54813.56 38163.46 34612.69 29894.82 50689.1 43604.26 31952.66 37260.05 34084.46 39903.1 30469.24 41836.78 26549.35 38819.72 38825.03 34491.26 33330.68 30139.39 26138.45 26956.67 27689.84 33164.43 25120.73 38546.26 33256.77 24798.32 22683.92 22789.17 31425.85 28196.79 35049.15 26820.06 29326.6 25782.49 30848.37 29674.7 26571.94 20994.57 22836.72 25392.15 26763.58 27344.68 26358.8 27643.93 18243.79 16796.45 21446.48 27685.02 23019.4 24149.54 18584.94 34863.28 29874.08 24538.98 Adipic acid 30.94 186.54 311.87 346.59 568.88 360.4 619.59 502.78 383.28 756.69 486.25 306.24 365.48 138.84 167.96 229.07 563.9 238.88 155.42 373.36 322.29 340.39 392.85 306.4 98.34 223.04 368.42 388.15 496.07 934.35 369.56 528.28 769.22 259.98 506.36 299.86 188.37 325.52 296.36 117.2 331.42 114.25 157.02 315.58 229.91 283.33 317.68 119.42 263.92 299.1 250.02 97.81 219.22 167.14 629.99 882.07 427.7 225.86 138.76 90.49 233.07 290.75 242.6 126.39 144.39 164.13 111.06 251.39 280.88 177.16 60.72 89.48 167.88 375.3 449.08 290.97 3-Hydroxyglutaric acid 273.07 161.56 119 159.5 108.89 333.17 107.4 176.74 135.72 149.47 120.31 148.01 305.74 145.71 302.12 217.24 211.53 99.38 122.42 362.65 178.4 154.87 180.7 121.32 123.2 83.35 165.87 179.54 96.59 194.69 131.18 251.35 118.68 170.74 120.24 147.35 125.11 114.76 237.89 151.05 99.94 141.93 111.31 193.44 122.84 200.24 141.89 91.33 141.43 196.03 245 119.79 204.72 157.66 156.4 121.98 116.82 399.98 189.78 135.17 175.81 122.69 355.84 77.34 144.68 134.81 129.22 142.65 137.81 288.2 180.18 332.78 227.77 213.11 185.38 108.45 L-2-Hydroxyglutaric acid 400.69 605.5 518.93 408.91 506.31 520.36 398.08 749.14 754.6 952.97 538.2 535.8 783.91 579.21 587.97 662.84 530.95 366.45 1033.53 1136.06 1062.19 853.68 835.89 657.64 591.51 401.84 1028.46 851.57 1021.69 1243.26 766.85 1517.46 859.91 884.49 999.85 568.05 701.52 1724.51 544.27 871.15 594.06 463.49 566.27 515.21 386.31 798.96 632.32 745.03 771.79 2496.95 938.28 524.36 992.68 725.22 560.93 763.86 1151.21 573.83 530.59 507.49 286.8 423.44 526.75 362.58 548 658.67 678.02 645.52 553.24 811.11 445.9 461.42 689.8 485.76 821.2 1238.22 D-Ribose 3089.02 2087.9 2264 2408.3 4735 3468.04 3577.8 3135.5 2867.69 5134.91 2598.63 3682.04 2625.33 2456.4 2815.03 3715.75 3792.19 1681.13 2980.13 5105.54 4444.7 4870.66 4655.06 5165.12 3232.41 3017.54 4437.71 3129.91 3287.4 5151.2 4344.54 3115.83 4641.63 4379.56 3498.84 2791.65 3782.36 3772.06 3480.82 4902.57 4009.51 4277.42 1073.57 5429.77 5382.73 5205.44 4273.89 2857.88 2932.27 3987.85 1971.53 3907.51 5230.42 5062.38 3939.32 3857.96 2614.22 3115.65 3293.63 2899.45 2431.47 4225.54 3523.59 4025.13 3567.26 1865.96 1601.11 2118.21 3944.46 3614.55 4103.68 5457.24 2609.29 2675.21 2423 4474.81 Tartaric acid 93.4 52.04 148.52 139.01 6501.64 159.41 86 108.14 67.21 158.87 53.6 1585.44 1575.8 162.62 1249.71 135.64 270.2 86.7 72.87 300.76 800.51 148.78 178.55 6593.83 207.78 102.07 34.67 152.87 174.33 159.82 6567.5 1937.89 292.22 4851.03 189.94 334.97 246.14 187.28 153.03 484.99 114.23 131.77 937.14 147.59 92.54 186.12 1531.55 1369.13 2435.85 1550.1 1497.15 412.04 2605.83 104.89 588.8 802.25 52.68 105.97 410.85 118.73 1484.67 1526.45 1857.88 82.29 5091.86 389.07 1962.8 821.27 80.1 1303.65 1923.64 1922.84 90.51 494.12 174.67 55.39 D-Xylulose 210 427.29 409.46 459.66 381.46 392.96 884.49 367.23 347.49 473.89 300.91 336.49 199.79 311.55 340.53 289 345.15 194.18 346.3 444.73 513.14 512.52 709.86 649.93 395.22 919.26 655.31 525.54 494.73 553.05 515.77 375.22 609.44 465.75 321.15 327.32 398.28 349.57 276.26 324.44 497.41 429.53 413.13 302.24 743.29 482.41 376.98 325.27 297.89 322.47 227.27 342.43 403.67 204.08 348.51 372.8 347.54 325.67 420.27 230.08 279.03 495.18 341.88 626.25 263.19 345.41 315.83 285.74 359.34 216.44 287.86 478.92 252.47 303.93 364.76 397.72 Oxoadipic acid 142.82 139.29 122.69 81.62 137.44 169.4 112.94 199.37 59.49 99.17 64.59 107.68 111.35 152.62 100.52 131.11 218.89 57.75 90.99 448.12 241.65 177.03 274.47 231.98 273.02 137.79 258.49 195.73 151.15 158.72 214.05 256.1 243.9 127.33 80.16 271.89 165.04 154.2 250.13 141.1 83.75 170.07 135.22 158.08 142.84 203.91 124.76 118.68 73.54 528.84 146.53 131.89 109.72 74.33 149.83 104.38 124.71 174.38 124.91 77.45 130.28 58.07 146.94 77.33 148.5 83.96 82.98 85.02 55.08 95.41 111.86 100.81 55.71 162.91 135.32 75.92 2-Hydroxyadipic acid 506.8 553.1 1185.01 810.23 671.22 772.12 551.74 633.83 536.53 682.23 491.13 483.4 693.08 533.07 674.56 467.55 842.84 328.11 539.41 1358.22 1015.01 941.3 1580.45 707.07 794.98 503.49 1037.15 794.99 785.17 1046.19 1046.29 890.11 941.88 988.49 665.01 697.51 705.76 909.51 614.42 544.7 461.65 698.36 460.7 683.92 506.88 802.89 824.15 561.51 479.8 1923.61 638.42 499.44 904.11 386.96 882.72 490.65 498.67 560.79 480.42 597.55 759.03 686.46 894.47 469.66 644.44 485.33 402.68 550.22 426.57 592.6 537.47 582.23 476.59 733.2 692.61 556.28 Fucose 140 580.48 381.82 672.44 441.36 761.59 582.7 817.55 578.59 508.31 422.6 377.26 502.32 235.99 601.83 332.49 729.67 129.05 173.93 490.74 494.73 508.46 847.18 750.9 766.82 489.09 940.06 795.14 865.39 947.57 242.57 1218.59 619 534.13 340.85 480.57 306.1 318.24 328.85 415.02 322.38 459.7 414.01 743.78 451.68 711.87 324.58 417.81 377.08 134.95 505.38 198.54 626.17 336.56 289.47 382.3 205.77 261.59 196.69 319.86 534.23 441.41 924.73 448.52 394.26 434.43 467.33 732.38 78.14 554.95 226.59 945.42 355.42 430.76 444.23 139.5 Ribonic acid 3956.41 4743.78 3297.17 3325.39 3491.53 4931.74 3572.29 3938.71 3807.77 5199.17 3445.26 3676.3 4281.39 4239.88 4232.78 3333.67 3630.85 2238.66 5446.34 8317.21 5544.6 4907.62 4934.61 4157.3 6056.47 3334.43 4769.32 5502.21 4854.02 5702.62 5072.4 4379.29 5166.95 4068.2 5985.72 6292.92 7824.87 9983.27 8501.99 7788.37 5318.85 6012.57 5849.97 8697.75 6827.88 8083.02 9657.97 6517.86 7196.26 7147.35 5646.19 7705.56 7671.62 4900.06 6338.82 5733.72 8691.15 7084.91 5674.54 5516.56 5035.39 5394.28 7288.91 3995.09 4927.22 5466.66 5119.42 4456.96 6762.35 6234.58 4965.21 4335.85 5178 4479.94 5103.26 7570.3 Capric acid 267.09 208.94 2959.67 2643.99 2564.28 4850.53 2525.1 2641.2 253.67 3423.17 2331.13 2915.06 2488.05 3341.51 2076.49 3994.9 4594.99 113.83 1059.27 1425.2 551.39 2267.14 3414.43 3335.06 1980.12 1747.39 2810.26 899.13 2451.14 2813.99 3158.99 2151.98 1457.49 2909.42 4223.92 2892.07 465.33 1905.9 805.98 219.84 4580.97 170.1 340.7 502.24 439.49 3160.36 16.85 638.38 365.1 1323.4 1669.75 205.67 1577.35 607.23 724.63 1108.25 487.64 653.2 280.08 2464.89 1455 1724.56 3473.36 3995.93 1643.65 693.31 1362.19 1898.48 422.49 2262.58 2192.13 1740.49 1607.67 2973.51 3067.84 401.48 cis-Aconitic acid 27428.27 39793.64 22883.61 36528.44 32395.08 36401.37 38159.94 41794.01 34953.18 38774.9 23127.85 23104.53 26273.02 31454.01 29023.45 19921.41 69259.3 23417.38 23170.02 41173.4 33830.52 36440.33 43107.35 36592.68 35335.28 33056.26 57361.14 46431.5 48066.82 35822.58 32416.92 49260.31 46352.34 57102.56 42074.33 55078.85 31292.57 36028.59 27872.71 25588.45 34081.67 26937.4 32903.59 23763.24 34101.35 48011.84 32222.82 27852.54 16365.35 23974.67 30460.27 23111.45 31458.85 19323.15 45886.17 24724.09 16523.22 49759.18 45956.16 27652.32 66675.09 54968.06 58855.68 54522.79 60295.72 66004.89 48989.98 54826.12 43393.46 70230.31 44013.56 73534 38345.65 82402.06 97313.62 41224.79 D-Mannose 21670.64 23168.8 22852.68 35317.85 28575.06 44144.13 25344.87 31379.97 29470.58 41834.01 19134.62 24656.37 23583.75 27296.62 29294.59 31709.97 39076.86 18940.48 36236.83 26939.52 29591.27 16987.11 31634.54 28397.43 35083.71 24466.77 33836.43 32536.08 36631.16 30640.92 22207.17 29935.18 37581.11 30026.37 34364.27 29620.33 19812.96 27457.67 24712.2 16985.43 25456.66 20879.63 18430.67 25745.53 19544.08 20829.16 9374.3 28957.52 14575.06 16503.18 15684.51 16127.43 34232.77 26135.72 20491.78 26001.88 40004.49 23560.92 20971.29 26639.04 32961.7 31706.82 42013.68 29383.96 19982.61 29037.52 32615.66 27067.45 30636.37 30010.37 25270.57 54023.9 28881.39 36542.77 35852.87 37640.62 D-Galactose 42912.39 39898.15 64415.02 41095.96 40032.25 27657.22 54267.97 34516.46 28266.75 42539.82 25815.59 29851.92 35227.95 41148.31 60160.8 48524.4 61989.46 18774.24 23948.62 84974.21 46315.07 50249.21 40404.89 48958.62 51184.9 30661.79 38054.02 41558.87 33456.32 39707.53 35358.05 30741.28 36735.55 35580.24 56460.53 39044.78 16095.56 39597.77 35794.8 13612.76 23297.54 26041.69 30596.3 17669.37 25560.58 31680.23 28420.26 26039.88 37721.24 13042.27 27615.53 59631.19 32252.1 21817.68 40685.13 20638.5 12270.49 27077.83 15067.96 30551.42 12426.65 48779.07 57303.32 32533.19 38190.93 37443.3 24663.87 27339.91 13190.37 28214.18 15279.97 62338.16 55857.76 60783.87 40738.3 9855.33 D-Fructose 1243.61 38034.21 13208.36 6089.79 11567.32 5715.27 1776.4 27371.15 1299.21 4027.7 4288.92 7792.8 2182.84 4599.02 22265.14 1137.34 6138.28 4681.39 6723.05 2322.36 3434.63 3792.7 2632.71 2224.54 3842.93 1889.23 2871.42 3236.55 2179.2 2612.74 3752.93 3719.41 3177.43 3279.36 1560.52 2437.16 3302.18 2510.56 24586.84 19923.62 6586.3 9607.95 9731.5 20294.16 2055.9 14233.98 23531.8 5935.33 2484.46 2057.91 4526.35 2992.08 2355.39 3545.02 3709 5623.22 39774.97 1291.76 5090.9 1244.71 8854.1 2809.4 8151.47 1807.01 8034.43 1822.4 9547.34 8102.3 776.63 3954.62 4061.92 14105.77 1735.11 2452.28 4988.21 1099.54 D-Glucose 3549261.79 3939265.23 4370865.66 4370023.86 4809118.41 5606062.74 4193064.03 4926370.62 4026177.61 5305904.2 2652616.08 3570497.51 3568519.36 4027510.3 4452623.63 4070964.42 4807271.94 2717875.73 4157734.9 4210673.86 4237143.74 4913713.23 5033599.8 4127055.78 4164449.16 3643940.46 4658921.62 5146325.79 4251641.46 4235029.84 4087406.04 4265373.83 4819376.73 4531818.38 4116364.82 3644782.24 3099678.4 3683147.89 4102774.77 3675330.43 3758146.62 4121841.57 4657974.68 4868442.21 4317081.08 5603058.21 2801719.9 4367043.96 4160004.7 4012792.83 3673475.76 3976459.19 4327486.35 4707222.24 4108264.03 4354581.2 4246091.92 3871842.45 4436110.52 5310100.62 5082924.94 5494632.97 5535763.77 5227763.4 3617446.13 3864193.17 4295703.26 4549031.75 4041184.53 4045263.43 4545424.05 10878455.82 4912384.43 5698407.41 7233073.4 4814894.73 Citric acid 79702.95 99695.4 71748.33 105474.59 96133.05 108159.17 109927.14 114909.6 85575.93 119931.91 66539.83 80132.12 82928.71 71391.29 103394.78 55443.2 120882.71 55677.48 81512.31 134280.27 124704.9 97849.97 154354.92 129378.79 110619.97 97901 159294.52 146614.12 117946.62 109423.62 98581.67 144592.31 107914.42 119547.51 89708.8 127767.67 101525.21 97710.34 80478.8 80358.27 70019.66 78267.85 97643.66 77737.4 82010.33 115471 113648.38 89127.99 60753.65 70318.86 85922.32 74688.29 79926.19 61647.85 90215.62 80958.47 55928.49 90016.35 80694.04 60390.67 106080.12 99305.93 95527.68 94384.03 98997.51 93594.55 81867.59 86004.35 74487.87 111021.63 83498.52 105807.73 62596.85 134152.81 135471.94 65478.84 D-Glucuronic acid 764.32 1164.13 1143.55 751.93 926.98 978.37 620.73 984.25 897.57 771.21 625.44 1062.74 819.31 839.24 911.82 773.03 652.51 495.03 789.99 2000.06 1237.36 1648.51 1183.11 1354.46 1074.14 892.23 1402.23 1307.16 1220.42 1308.07 2189.08 1767.28 1558.03 1826.61 1729.41 953.91 1054.2 1834.7 1610.74 1204.09 1517.6 936.21 1213.27 933.32 630.75 1364.38 1176.18 1168.29 913.16 1205.49 1689.04 886.03 1395.91 999.89 722.82 1014.52 1355.44 1181.75 841.04 846.14 932.25 970.91 1241.43 652.72 841.9 1076.9 730.33 925.38 1069.61 939.56 862.71 1263.34 1032.92 1081.86 1335.4 1337.08 D-Gluconic acid 8336.51 6524.99 8941.66 8660.94 15807.03 11552.14 9720.47 12919.53 11840.79 15116.35 6758.78 11017.1 17560.11 6949.36 10114.24 16446.21 11648.42 5158.95 9970.25 37548.2 11810.94 16135.05 17072.89 15861.47 13680.5 46757.28 14846.76 29923.7 10788.01 15289.18 22590.75 9779.25 10533.06 12423.3 19940.75 20012.31 19827.71 23017.14 14856.96 14847.66 21388.8 19275.9 19407.8 26442.08 20028.95 32725.53 18316.38 17218.28 19455.31 43054.76 16875.85 15724.08 25222.01 17718.56 19397.42 12036.67 20122.85 15132.64 12418.23 15748.01 14927.17 23215.6 21758.65 17166.05 18049.45 10742.54 12109.29 11407.98 17068.21 17594.41 16610.56 13116.77 12894.09 21389.89 19580.01 18525.6 2-Methylcitric acid 35.66 56.32 32.73 31.93 26.11 65.33 38.26 37.74 36.44 56.81 47.23 48.22 75.29 39.1 60.8 32.65 39.74 35.6 38.44 56.4 54.36 41.95 56.36 48.55 60.16 56.62 64.47 35.75 36.09 56.68 63.73 51.93 64.96 63.28 64.73 55.16 49.6 57.41 57.4 44.44 49.13 59.84 51.73 66.68 40.19 76.32 43.06 30.2 38.39 41.49 57.1 23.86 59.04 58.09 45.27 51.22 50.01 41.3 30.11 38.45 42.66 35.42 44.06 40.63 36.26 31.87 29.74 48.04 47.46 49.44 58.62 51.76 50.49 60.54 86.41 44.69 Galactaric acid 4010.43 11578.3 11312.25 3452.95 8703.6 19762.88 6734.17 18388.51 14049.75 7979.83 7502.3 10805.52 5344.48 6020.68 70.015 70.015 20961.12 70.015 140.03 8948.21 33301.03 9210.2 5113.03 14885.76 5838.08 22552.45 5314.96 10506.81 19529.62 1947.74 14988.09 7148.79 10100.09 12014.46 11030.81 2415.41 16238.49 7750.08 92329.27 83718.08 13902.22 67468.19 50874.12 81777.18 68029.77 108767.91 22282.59 49436.84 56660.28 78197.53 13399.46 97704.25 128378.5 84040.67 108260.96 86041.15 5750.06 18548.25 7857.44 70.015 17430.5 9232.88 13854.2 17288.61 14082.43 11448.63 3371.27 3931.22 13825.07 6500.24 8086.32 11869.42 7958.16 6478.18 15670.68 19286.33 Glucaric acid 3054.8 4420.81 3482.86 2193.35 1909.31 2631.93 3523.11 3265.31 2808.62 3926.69 2073.06 1172.38 3599.25 2228.99 2882.53 1892.39 2306.81 1339.47 2679.06 7239.75 5198.73 4091.59 3891.44 2907.14 2869.03 4096.14 3946.99 4383.81 4831.91 4149.66 1566.14 4280.45 3123.33 3249.59 2718.19 2523.76 2542.29 3888.62 5614.36 4569.77 3259.99 3737.01 3435.23 3402.67 4362.84 4014.81 5022.47 6959.93 3808.67 1570.18 3810.15 3589.92 3582.45 2834.28 2581.77 2488.98 4462.77 3713.89 2769.57 3382.42 3184.01 2952.82 2693.07 3695.07 2828.1 3957.42 3838.85 2944.73 1531.5 3390.56 2745.7 3000.92 2801.95 2426.52 2960.74 3885.48 3-Hydroxysebacic acid 10.66 12.31 13.52 23.11 22.81 35.99 7.96 29.78 11.14 18.16 13.73 10.04 26.97 12.91 21.2 20.1 26.77 5.59 13.46 58.17 10.61 34.06 47.41 76.21 43.26 26.25 71.92 60.47 49.88 39.98 17.92 180.86 20.72 88.31 77.27 47.82 19.63 63 29.9 8.87 30.89 6.62 16.29 7.96 2.44 24.85 17.5 15.07 8.66 14.94 22.85 1.91 29.96 13.99 22.15 16.27 6.55 13.78 6.75 25.44 17.52 11.61 16.84 21.49 17.19 16.69 13.45 14.91 11.33 41.39 17.5 17.61 9.14 29.91 28.05 13.38 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB ID Acetic acid HMDB0000042 Glyoxylic acid HMDB0000119 Propionic acid HMDB0000237 Glycolate HMDB0000115 Pyruvic acid HMDB0000243 Isobutyric acid HMDB0001873 Butyric acid HMDB0000039 Oxalic acid HMDB0002329 Hydroxypropionic acid HMDB0000700 L-Lactic acid HMDB0000190 2-Ketobutyric acid HMDB0000005 Acetoacetic acid HMDB0000060 Ethylmethylacetic acid HMDB0002176 Isovaleric acid HMDB0000718 (R)-3-Hydroxyisobutyric acid HMDB0000336 3-Hydroxybutyric acid HMDB0000011 2-Hydroxybutyric acid HMDB0000008 Glyceric acid HMDB0000139 Fumaric acid HMDB0000134 Alpha-ketoisovaleric acid HMDB0000019 Caproic acid HMDB0000535 3-Methylvaleric acid HMDB0033774 Isocaproic acid HMDB0000689 Succinic acid HMDB0000254 Methylmalonic acid HMDB0000202 2-Hydroxy-2-methylbutyric acid HMDB0001987 2-Hydroxy-3-methylbutyric acid HMDB0000407 Hydroxyisovaleric acid HMDB0000754 (S)-3,4-Dihydroxybutyric acid HMDB0000337 Erythrose HMDB0002649 Glutaconic acid HMDB0000620 Ketoleucine HMDB0000695 3-Methyl-2-oxovaleric acid HMDB0000491 oxaloacetate HMDB0000223 Glutaric acid HMDB0000661 Hydroxyisocaproic acid HMDB0000746 L-Malic acid HMDB0000156 Threonic acid HMDB0000943 Caprylic acid(FFA(8:0) HMDB0000482 Oxoglutaric acid HMDB0000208 Adipic acid HMDB0000448 3-Hydroxyglutaric acid HMDB0059655 L-2-Hydroxyglutaric acid HMDB0000694 D-Ribose HMDB0000283 Tartaric acid HMDB0000956 D-Xylulose HMDB0001644 Oxoadipic acid HMDB0000225 2-Hydroxyadipic acid HMDB0000321 Fucose HMDB0003081 Ribonic acid HMDB0000867 Capric acid HMDB0000511 cis-Aconitic acid HMDB0000072 D-Mannose HMDB0000169 D-Galactose HMDB0000143 D-Fructose HMDB0000660 D-Glucose HMDB0000122 Citric acid HMDB0000094 D-Glucuronic acid HMDB0000127 D-Gluconic acid HMDB0000625 2-Methylcitric acid HMDB0000379 Galactaric acid HMDB0000639 Glucaric acid HMDB0000663 3-Hydroxysebacic acid HMDB0000350 METABOLITES_END #END