#METABOLOMICS WORKBENCH zys1986062186_20240710_200014 DATATRACK_ID:4997 STUDY_ID:ST003349 ANALYSIS_ID:AN005486 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_TYPE Reversed phase CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Thermo Hypersil GOLD aQ (100 x 2.1mm,1.9um) CH:SOLVENT_A water CH:SOLVENT_B acetonitrile CH:FLOW_GRADIENT 0.5-12 min 0-17%B, respectively. 12-15.5 min 17-30%B, 15.5-16.5 min 55%B, CH:FLOW_GRADIENT 16.5-24.5 min 55-95%B, 24.5-27.0 min 95%B. 27.0-27.1 min 95-17%B CH:FLOW_RATE 0.4 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 Capric acid 610.71 458.67 1483.31 2071.58 1894.29 3185.61 1251.08 1197.67 288 2136.48 3161.07 3018.74 2352.27 2889.33 1949.43 3966.18 3580.2 488.28 1166.04 1560.03 415.9 2711.88 2831.43 3760.66 2135.07 1713.44 2001.49 816.27 1557 2061.59 3105.69 1517.82 1465.85 2018.68 3136.37 2383.16 1496.26 1936.21 730.5 503.98 4866.26 526.68 821.93 581.61 376.41 2059.5 485.64 555.31 659.94 2001.31 1802.17 813.98 1209.92 762.46 812.77 1278.52 641.05 235.07 665.35 1729.92 1615.87 1693.05 2331.45 3366.4 1221.19 500.99 1336.85 1225.03 663.36 1637.55 2300.77 1892.57 1824.64 1534.39 1589.35 431.52 9-Decenoic Acid 549.85 336.22 325.66 539.44 691.32 1180.84 362.7 577.86 504.47 568.79 673.41 674.52 1004.23 535.32 1006.52 938.55 888.15 590.78 620.16 2731 678.72 649.68 1007.32 2686.27 1419.02 805.77 1516.28 1740.25 1300.06 1108.61 826.38 2181.86 1055.2 2164 1263.96 1112.77 749.62 1209.06 1422 308.39 1576.41 142.82 606.09 572.77 305.95 436.25 222.42 720.86 323.21 529.29 789.14 327.03 1290.1 419.02 366.94 867.89 495.85 808.37 482.87 798.34 584.86 686.27 849.06 936.29 612.74 610.09 543.94 606.1 712.89 760.5 960.62 1147.5 460.72 713.23 943.89 764.98 trans-2-Decenoic Acid 402.19 197.34 255.91 165.15 159.35 469.71 155.19 262.99 300.45 271.9 82.02 177.66 30.16 246.92 302.76 278.15 455.67 402.66 204.79 847.54 204.76 518.06 67.48 366.19 622.04 213.42 397.59 535.6 469.74 306.83 323.72 440.67 239.4 557.9 560.3 559.46 605.74 453.57 765.82 177.96 458.15 112.35 385 506.02 224.37 328.38 441.65 547 430.49 418.05 584.86 495.35 402.29 407.99 237.89 387.31 518.36 209.86 177.31 385.15 161.95 67.82 305.52 280.78 205.45 188.3 186.65 277.2 386.49 203.78 340.79 399.78 140.64 324.61 537.22 243.08 Undecanoic acid 175.25 114.57 23.25 164.43 101.73 259.14 213.25 207.25 170.91 42.52 127.48 152.88 309.81 198.43 231.97 311.88 228.54 64.15 88.75 249.36 144.43 252.09 78.98 177.26 294.05 261.19 233.26 278.63 165.71 117.99 413.35 193.55 131.36 216.98 191.97 204.21 204.13 142.08 256.23 100.9 372.47 118.89 239.91 145.93 276.81 115 149.12 247.92 100.35 211.86 139.21 197.59 75.34 239.76 233.32 167.29 214.73 73.77 168.43 163.47 90.68 135.61 215.06 130.95 98.93 131.13 190.77 120.31 123.56 203.97 89.42 178.66 138.16 141.91 338.66 156.35 Dodecanoic acid 1471.65 857.78 587.44 1520 1315.82 3316.26 1424.84 1794.04 1023.2 2478.38 3356.82 3645.17 2500.25 2445.86 2181.76 3405.64 3707.84 1201.8 1932.04 5091.72 2644.67 3835.85 4239.31 6815.55 3829.8 3390.07 5403.73 2764.61 3115.2 3211.97 5045.97 2605.02 3032.93 3713.57 5181.85 5880.01 4169.21 2664.38 3124.48 1218.46 9846.41 1110.26 1341.89 1341.7 825.11 1736.68 1826.71 1918.43 1356.64 3068.84 2202.14 1576.96 3305.86 1286.37 2693.82 4849.03 2155.94 1722.21 1335.47 997.32 1875.33 2341.96 1328.17 1932.88 988.83 2670.11 1798.21 646.72 2392.78 1617.02 1471.24 1590.42 1906.74 1517.59 1196.33 1540.27 Tridecanoic acid 127.36 128.79 63.41 128.45 154.29 248.24 95.95 121.22 96.34 188.53 207.8 216.48 154.95 179.85 198.96 227.36 229.37 31.705 165.78 261.67 179.82 280.08 31.705 297.78 237.7 174.04 188.24 128.68 195.02 124.1 280.25 132.02 207.83 191.57 226.94 229.3 195.52 151.31 173.3 147.81 407.09 142.98 178.67 116.35 119.32 136.98 187.26 137.73 129.02 179.98 158.56 193.67 230.56 101.1 197.84 253.49 199.86 189.05 162.09 98.51 169.06 144.42 31.705 108.74 103.73 105.79 160.95 31.705 184.77 134.45 159.73 149.87 156.3 132.12 123.29 111.42 Myristic acid 1340.01 1422.87 1949.32 2483.58 2398.25 4203.79 2283.95 2481.84 1488.91 3314.87 3494.88 3390.9 2473.47 3860.6 2698.75 4825.62 4858.09 1244.71 2682.27 7377.23 2452.91 6051.67 7223.12 11698.05 7062.18 7466.38 8343.73 4715.89 6296.51 6983.21 5977.13 4195.64 5170.08 8776.08 9601.19 9046.44 3842.29 4403.39 6111 1036.77 15627.51 1411.24 1216.75 1981.41 2028.81 3237.21 1004.96 4038.4 2220.98 3336.29 2880.34 1919.56 6028.12 2572.32 2446.93 6022.07 3319.6 4306.38 1966.9 1660.32 1397.32 1437.56 1631.45 3312.62 1705.29 3472.61 1427.93 1309.52 2915.86 1583.81 1767.55 2254.48 1613.1 2048.02 2224.47 2584.48 Myristoleic acid 143.58 98.8 233.61 424.62 264.77 732 336.78 307.7 151.16 428.33 517.84 368.26 336.33 446.29 330.1 583.96 654.37 121.41 290.06 1314.15 235.58 689.02 1333.09 1755.23 857.95 981.1 935.75 509.32 734.32 1248.06 730.11 542.31 902.33 1372.05 1536.2 1969.59 378.86 663.02 817.63 57.51 2598.26 128.57 72.48 290.59 236.13 313.09 28.755 501.67 180.4 306 306.54 127.43 1194.53 337.92 338.12 498.07 572.13 682.56 182.3 186.54 115.8 168.67 219.39 520.05 218.03 413.85 131.47 200.04 541.25 197.93 252.54 224.82 126.45 361.84 271.09 376.6 cis-5-Tetradecenoic acid 152.74 165.26 70.4 123.41 104.31 212.93 62.39 141.12 101.38 166.51 81.72 101.62 246.51 138.1 212.33 249.24 208.95 165.1 166.81 1135.55 200.35 170.26 234.43 786.49 267.13 171.71 452.1 316.2 467.29 336.24 179.71 455.15 200.31 562.4 391.96 377.75 246.97 256.91 575.99 103.02 802.44 99.09 70.34 102.85 108.6 75.27 46.96 177.83 136.47 114.35 140.37 147.32 261.94 102.78 112.68 510.07 184.67 298.84 243.32 102.99 204.77 65.7 151.36 186.17 60.97 152.1 100.49 156.07 212.96 98.03 105.62 175.2 85.5 28.37 325.34 47.79 Pentadecanoic acid 488.52 379.08 423.71 555.57 488.51 984.57 418.74 458.24 375.67 813.18 730.83 842.03 680.99 730.51 810.85 1037.22 987.86 451.15 777.06 1850.59 791.55 1682.99 1535.03 1745.91 1248.82 1064.35 1064.99 722.05 1186.61 998.89 1211.82 859.33 1034.99 1371.94 1417.96 1346.86 744.48 650.11 1055.39 469.89 2608.29 360.06 379.26 435.08 373.3 586.82 591.11 691 460.66 737.93 666.76 695.67 1137.43 456.01 749.93 1849.78 789 982.98 524.32 437.81 660.88 390.31 485.39 547.47 350.32 502.31 556.23 363.26 694.1 486.36 556.15 538.35 484.68 396.3 482.01 389.52 Palmitic acid 21562.56 29965.68 20188.98 22761.13 25702.93 30522.23 23730.35 21231.96 24302.94 25506.85 26330.46 29126.7 24834.06 28216.39 22700.89 32472.57 43337.45 16493.77 23616.43 88016.03 31849.06 49004.29 59774.07 138477.11 94374.87 84409.03 77326.29 71047.55 73118.11 65651.92 42705.7 45305.34 44808.23 90397.64 75049.6 74141.26 41796.13 48401.55 121338.38 15655.12 134753.76 21274.56 23345.53 27759.71 30773.99 25651.93 12082.85 58143.06 30281.51 36167.32 28173.47 22881.31 42899.16 33003.79 21944.81 43059.12 34566.81 53029.18 34114.71 28493.52 42045.01 16937.66 19900.54 47988.88 21976.47 40594.94 21587.71 25772.63 34390.81 20042.97 20106.87 42330.13 15543.64 20789.15 38086.65 35351.2 Palmitoleic acid 37565.33 17298.91 15489.99 54680.31 26301.56 61537.51 35300.61 30491.15 31987.46 51698.95 43162.62 37897.42 39938.57 21963.92 44404.18 37230.67 58323.24 22327.7 58624.23 261370.78 44282.9 86646.82 202535.14 258795.53 159098.26 164740.92 187344.68 123129.22 125030.14 201811.27 65239.51 101428.85 141505.99 222587.76 189461.12 269271.71 91029.17 114173.12 228887.62 15943.96 332647.17 23159.61 14466.5 52953.83 49861.3 33800.6 7794.52 127846.07 34257.54 62047.14 60558.72 31845.91 189084.93 59149.93 64544.69 116948.57 70827.32 146586.53 21957.41 34304.29 31733.13 35074.93 40854.54 102933.69 25393.08 85063.57 26763.87 35148.81 97596.31 17589.39 40968.5 30523.61 14703.93 26941.15 37116.91 81460.58 Heptadecanoic acid 747.51 546.69 469.47 566.85 529.93 1318.34 453.81 443.79 403.99 950.24 805.72 814.58 898.88 685.3 999.95 959.72 1159.02 609.37 982.07 3244.12 1059.23 2562.58 2415.97 2792.78 2012.57 1694.87 1805.24 1410.67 2035.88 1419.13 1335.81 1690.8 1696.87 2235 2178.61 2300.75 1441.45 1359.4 2085.31 621.71 4449.1 434.08 537.04 576.14 589.78 532.28 488.5 1047.97 556.46 1064.79 947.65 898.3 1591.29 718.29 878.78 1574.28 803.31 2001.79 760.25 676.34 1021.38 509.12 738.36 974.15 445.99 848.12 679.94 486.63 1095.11 630.64 873.84 757.17 567.19 463.79 638.79 773.64 Stearic acid 9883.96 13193.37 12414.02 7327.19 8490.03 12298.47 8832.51 6411.72 7748.01 9432.67 10521.34 11849.67 12228.61 13618.89 10842.73 17624.7 26837.81 6647.28 8692.5 35259.49 19119.15 25588.81 24663.4 55542.52 45407.69 40705.18 37526.58 36223.8 40780.99 27585.56 26046.93 22611.64 22775.57 47890.97 47363.02 38319.15 17085.58 23859.17 51284.83 6113.36 46510.11 10945 13215.45 12517.81 15056.24 8358.28 6052.86 30360.91 18110.84 16438.25 11864.71 10095.64 12318.52 16459.68 10121.92 13164.11 14748.43 25211.71 25328.4 16693.42 37689.38 7914.31 10538.69 21533.31 7901.22 19268.74 10047.4 16151.02 17121.19 12737.41 11893.06 23535.15 8600.69 11315.12 19479.95 16959.58 trans-Vaccenic acid 261.47 212.79 536.11 617.6 561.69 2009.07 549 456.3 126.43 1044.57 1502.12 1038.78 1015.7 1090.73 602.72 1390.76 1622.4 150.86 715.24 3380.17 610.12 3772.79 4056.2 4682.89 3044.62 2733.5 2732.41 2010.96 2654.03 2073.03 1725.99 2163.56 2016.61 2491.91 3246.79 3521.49 1092.49 1880.59 2100.65 72.19 7352.38 108.89 167.45 368.78 215.99 632.62 36.095 894 439.39 799.19 799.7 403.69 1668.26 442.77 512.34 843.03 594.42 1534.13 176.76 295.07 304.45 191.69 382.61 1256.52 369.17 2210.38 175.26 288.65 663.94 452.84 216.6 331.53 36.095 302.25 496.73 500.05 Oleic acid 63655.03 76699.54 37060 80703.99 65101.4 109134.51 75627.82 54401.4 64742.65 80870.27 71713.81 72653.19 70978.18 59948.58 62216.33 76543.59 126705.58 41947.81 73706.23 349292.82 93294.83 177685.81 257585.52 481764.01 388022.5 348953.47 338114.88 278740.06 309375.75 273884.41 123515.35 194315.9 183940.8 363104.23 286940.03 333497.28 174964.45 215481.87 435105.17 39323.44 480363.52 57467.03 62160.41 108630.68 114177.51 66536.19 19299.24 232160.96 84568.98 126470.75 104505.32 75893.18 184871.61 115400.67 75743.61 169738.66 121929 221150.9 89371.83 85047.42 52293.79 51289.97 65256.05 208532.52 61090.56 147276.4 58284.52 71968.25 124788.42 32592.67 58562.9 107677.38 35679.36 51514.68 107456.86 137921.67 Linoleic acid 26155.69 33244.4 15834.69 25432.93 32377.25 39750.64 22968.5 21300.04 34601.1 29914.41 29396.4 36513.81 34165.78 22572.31 29897.44 29493.87 42615.75 22690.4 30153.13 132452.14 37693.17 51667.48 64659.39 235728.82 127958.73 97939.19 97945.19 101672.55 94033.35 87937.92 50025.06 67789.39 62270.62 147271.6 90570.73 102208.84 63975.24 62233.67 183425.62 17526.73 198215.01 20046.4 37968.06 37175.49 31430.6 23168.15 13420.34 82197.73 31887.92 44746.52 40765.56 26856.7 71263.33 40756.05 23839.34 64813.75 45024.22 69135.65 43617.35 33401.13 21387.47 21141.29 24526.51 55588.55 29360.92 56979.88 22558.87 30653.97 52209.77 20179.96 24279.19 43626.8 20039.81 23000.59 36134.61 56831.65 Bovinic acid 289.36 365.85 267.02 356.05 329.02 673.06 313.12 239.95 265.86 507.86 425.56 528.89 460.78 413.3 346.19 537.17 497.18 207.21 471.76 2611.25 539.83 1060.09 1615.44 2436.05 1330.44 1306.84 1197.28 1272.24 1244.89 1263.89 822.71 1019.17 1079.05 1407.63 1553.32 1584.62 821.46 904.69 1572.53 183.22 4184.57 182.26 188.99 304.21 273.44 294.36 134.51 693.7 227.36 424.89 527.39 209.48 1197.54 405.98 359.59 910.96 485.06 1205.51 443.33 336.92 209.5 215.47 256.72 690.82 186.37 644.41 267.35 262.94 643.09 293.45 259.66 444.16 307.24 276.79 378.51 431.4 alpha-Linolenic acid 2748.48 2779.16 1205.99 1545.76 3719.73 4623.89 1320.2 1593.63 3121.92 3263.48 2669.99 4219.94 4641.82 1801.71 3751.98 2416.26 3511.09 2912.16 3274.43 13100.14 3317.07 4862.21 4992.42 22972.2 8002.44 5212.61 7693.94 7878.94 7500.52 7640.93 6048.88 8110.1 6759.43 14633.26 8503.04 9165.02 6784 5208.72 13535.72 1230.44 19655.87 1089.82 5071.88 2544.31 2222.61 1649.62 1456.34 7195.45 2153.28 5121.84 5351.47 2954.36 10307.98 3500.86 2233.73 8028.86 3671.08 7304.97 3800.82 2599.35 1478.31 1827.59 2213.9 3080.52 2262.27 5359.47 1971.12 1985.83 5887.13 2594.34 2574.52 3946.96 1541.04 2311.35 3017.28 5936.72 γ-Linolenic acid 614.65 379.64 223.23 389.08 277.79 591.42 302.85 241.83 396.62 328.77 461.77 574.72 372.35 264.47 729.4 431.85 642.46 322.4 363.86 2924.48 626.7 869.55 828.72 2306.34 1069.26 1014.25 1009.82 1066.47 1075.15 1155.6 887.96 721.05 900.84 2448.3 1489.6 1769.6 897.1 603.23 1892.09 254.08 3927.69 168.26 430.97 347.11 313.77 196.09 137.03 682.84 305.77 664.52 594.86 345.56 1184.66 390.11 356.37 940.29 426.75 1326.17 667.81 437.28 220.67 266.55 313.51 626.59 390.66 832.11 324.43 379.84 1163.36 265.42 418.38 675.39 210.19 324.89 393.32 586.98 Stearidonic acid 47.07 52.21 19.57 23.7 21.59 55.02 22.12 13.3 33.48 17.36 19.46 46.98 25.88 17.68 72.16 33.79 50.16 25.9 17.14 200.34 41.65 58.67 59.83 123.23 89.2 78.84 71.88 91.69 70.16 83.72 56.04 56.87 56.78 155.6 105.86 81.24 41.86 39.1 135.35 18.45 224.95 23.53 24.31 22.33 21.52 17.93 9.15 40.69 13.85 44.79 19.32 25.66 103.75 31.02 18.55 43.84 28.31 106.79 45.22 28.24 12.57 16.84 28.18 41.34 30.8 79.7 22.91 34.27 93.65 20.87 27.86 75.34 8.39 11.5 37.73 41.94 Nonadecanoic acid 28.09 20.74 19.19 26 22.47 52.26 22.29 20.14 20.46 32.41 36.29 32.76 29.74 37.13 32.58 43.52 51.98 21.13 34.98 104.19 48.85 95.21 75.75 86.87 85.32 58.74 55.05 65.65 77.59 48.01 55.28 52.28 52.85 71.98 75.2 72.88 46.68 54.53 77.59 36.1 93.44 23.68 24.09 30.81 24.69 23.17 24.22 45.86 28.38 39.15 28.72 37.7 36.3 28.01 36.08 53.12 41.83 54.67 37.22 24.87 41.73 23.18 26.72 39.71 19.42 33.89 27.98 26.25 34.86 32.97 36.35 32.55 25.72 20.44 29.13 32.32 cis-Nonadecenoic acid 117.66 59.82 25.83 87.79 51.89 221.17 73.82 52.49 29.02 143.28 125.14 117.79 119.46 67.07 142.3 120.71 153.7 71.88 140.06 690.17 147.62 383.45 463.91 547.02 370.57 336.61 362.18 254.32 417.52 267.3 197.18 296.43 326.08 412.27 378.63 529.91 289.67 286.75 387.94 79.99 833.13 30.74 66.27 82.28 91.15 57.21 50.86 172.22 58.11 175.17 144.8 129.75 280.82 96.7 139.88 245.19 113.77 349.13 95.19 91.21 79.76 81.15 115.49 192.46 46.28 122.19 96.91 55.39 164.92 68.19 116.71 80.7 76.9 54.29 92.62 111.22 Arachidic acid 91.98 97.27 88.62 69.92 69.23 115.38 69.4 51.75 66.68 112.05 102.98 109.71 110.55 107.92 113.09 129.63 152.98 72.35 122.36 307.15 220.49 297.39 227.39 299.74 265 243.81 207.07 274.92 282.48 176.65 267.36 215.07 229.83 287.33 315.88 205.2 154.88 164.56 224.2 92.51 273.04 79.76 108.22 95.82 102.94 67.15 111.83 180.85 125.46 163.54 125.58 126.35 121.03 111.78 148.53 143.39 130.86 247.91 177.83 124.52 318.83 98.7 127.29 156.63 63.54 142.11 146.14 109.6 140.43 144.39 168.27 164.01 128.82 80.21 117.18 135.77 Phytanic acid 7.9 7.67 3.94 11.62 6.52 13.61 9.43 6.63 5.57 9.03 9.85 6.68 6.24 5.72 8.85 6.37 13.31 6.12 8.74 40.65 11.03 24.87 32.25 47.49 37.39 32.07 34.87 27.64 38.37 22.36 13.1 22.46 23.26 37.73 29.76 43.04 24.77 29.46 37.96 7.81 50.17 6.13 7.55 11.96 13.59 6.62 3.68 19.53 10.6 15.17 9.99 11.56 20.47 10.77 9.77 17.1 12.56 24.49 9.61 9.36 7.66 6.61 9.81 21.93 6.54 13.58 7.58 7.87 11.94 5.76 9.18 10.04 4.77 5.69 9.59 12.56 11-Eicosenoic acid 371.55 320.19 156.85 525.4 257.65 835.31 433.02 269.45 229.04 514.61 442.86 325.72 391.85 235.94 435.88 352.83 591.07 277.03 483.74 2900.85 658.67 1395.43 2110.26 2548 1906.44 1709.62 1895.24 1553.38 2163.22 1191.76 662.89 1446.56 1364.03 2137.65 1586.74 2533.74 1432.09 1570.01 1927.51 415.92 3137.96 266.52 307.19 540.67 622.29 287.96 172.87 992.45 425.92 919.26 630.85 650.9 1232.43 536.83 602.62 1104.68 623.19 1606.98 420.92 422.26 334.46 327.53 461.55 1067.38 290.9 617.8 468.68 359.72 615.27 212.89 503.47 424.51 250.7 255.57 448.17 578.37 Eicosadienoic acid 890.92 757.7 349.93 782.7 513.92 1463.29 669.31 516.15 475.65 797.96 781.01 638.48 850.05 454.92 1033.06 825.08 1448.18 752.05 864.78 4578.89 1265.03 2117.99 2514.19 4058.62 2930.33 2321.69 2677.28 2355 2729.06 1956.71 1044.98 2168.41 2030.71 3265.12 2601 4143.17 2200.73 2049.73 3287.81 583.28 4617.47 522.65 621.1 911.17 871.97 475.06 259.71 1454 832.19 1226.94 1070.84 901.54 1817 915.15 908.92 1717.62 1004.93 2296.68 1100.35 702.74 550.43 631.67 865.39 1589.54 576.72 1241.74 595.79 714.36 1280.5 479.59 891.42 953.38 362.83 606.96 823.47 1061.07 cis-8,11,14-Eicosatrienoic acid 2316.78 1809.38 1235.08 1558.71 1612.41 2427.02 1371.18 1307.27 1045.87 1330.46 1603.56 1619.71 1746.46 959.46 2397.41 2037.05 3271.89 1521.19 1375.68 6083.69 2477.04 3204.07 3088.76 5307.67 3495.94 2974.48 3817.28 2867.02 2731.15 3169.04 2127.08 2825.24 2291.12 5584.7 4195.22 5415.07 2482.55 2352.75 5076.46 1039.56 7510.61 982.11 1301.98 1555.66 1339.62 995.31 550.37 1795.48 1440.54 1748.99 1407.74 1101.46 3604.96 1644.14 1503.91 2292.91 1554.81 3602.07 2524.5 1638.78 1105.07 1323.92 1604.6 2425.19 1527.62 2374.28 896.36 1547.41 2844.26 1084.93 1389.85 2265.68 939 1510.53 1729.38 1739.04 5,8,11-Eicosatrienoic acid 82.63 60.69 30.13 50.3 37.87 77.15 51.95 42.17 31.21 47.57 54.76 57.99 56.37 32.21 76.26 59.4 132.95 40.06 30.79 263 71.01 83.78 105.15 169.1 122.17 120.5 127.79 94.22 91.67 111.95 69.64 73.18 76.39 189.3 121.49 205.37 69.46 70.15 190.2 26.57 228 31.81 32.56 50.22 47.97 26.42 13.35 51.21 32.76 47.4 31.7 30.28 92.91 48.78 56.42 59.63 40.45 128.98 76.86 37.68 28.55 34.7 39.88 85.35 46.16 74.2 32.42 43.11 77.81 28.14 32.91 65.17 22.9 57.79 80.29 50.77 Arachidonic acid 3826.41 3256.91 2559.32 2939.65 2882.32 4195.35 2636.69 2958.34 2397.56 2655.18 2361.72 3169.28 3302.14 2106.16 3689.21 3888.04 5278.71 2540.56 2161.22 6931.16 3862.45 4095.32 3761.6 5939.35 4990.99 3990.92 5468.48 3883.08 4086.45 3489.8 3532.73 4120.53 3057.56 6892.77 5660.91 6504.21 3105.75 2725.82 6083.66 1813.79 7308.92 2071.76 2293.38 3008.89 2246.27 2220.49 1562.18 3002.24 2081.07 2702.25 2478.79 1989.78 4550.05 3115.51 2794.5 3037.74 2462.61 4695.41 4549.55 3264.01 2364.54 2334.04 3196.78 3634.84 3274.92 4150.96 2193.94 2370.93 5268.36 2550.17 2454.58 4479.62 2437.66 3387.01 3138.05 2454.12 cis-5,8,11,14,17-Eicosapentaenoic acid 582.52 513.83 452.76 207.38 224.59 388.54 206.48 349 300.58 248.43 444.58 743.78 434.48 217.97 708.35 570.6 569.45 239.58 343.77 1036.49 761.83 702.31 363.87 497.24 338.72 423.78 787.72 368.86 343.58 400.73 621.58 411.71 520.77 1079.92 835 957.38 509.72 385.76 711.44 452.06 1755.01 203.94 235.58 211.4 187.52 275.09 279.09 279.71 213.38 521.97 351.43 283.42 781.83 505.05 398.26 443.55 267.31 782.81 506.56 457.38 468.31 474.42 365.62 358.22 451.39 473.5 346.45 269.34 774.64 438.59 339.52 600.41 472.82 446.07 239.43 179.03 Behenic acid 35.06 48.28 17.75 31.72 38 64.97 28.61 22.41 37.16 50.07 55.83 68.48 48.92 47.18 59.42 66.96 52.28 37.44 64.07 102.56 81.34 113.81 79.79 127.72 79.69 60.96 50.38 68.42 88.21 41.69 100.73 60.24 59.07 74.73 88.16 50.74 78.6 48.89 68.09 47.54 72.21 34.55 67.83 38.91 33.52 34.17 66.27 55.2 42.61 75.29 52.28 69.56 55.57 41.6 54.22 60.65 64.46 72.58 70.5 46.69 66.17 43.72 50.7 54.76 45.44 40.26 80.66 35.72 52.12 51.13 53.77 48.73 69.81 33.32 47.45 54.83 Erucic Acid 20.66 11.58 14.79 23.43 11.89 48.8 37.85 21.66 42.62 21.88 35.32 57.67 25.94 29.29 59.45 57.27 68.6 10.28 44.13 143.32 146.22 96.61 87.9 104.07 86.04 75 91.5 95.22 104.18 254.64 70.34 92.23 64.11 216.94 68.76 139.77 98.77 65.32 128.35 436.32 76.91 30.02 36.37 61.65 44.27 33.76 69.19 84.56 40.98 60.21 34.32 49.42 97.47 202.27 57.51 78.76 108.55 55.19 68.95 34.99 92.82 20.63 29.06 56.11 37.95 34.53 48.41 45.19 23.88 27.13 42 60.96 24.4 258.26 48.56 226.91 Docosadienoate (22:2n6) 4138.36 3560.83 1986.89 3882.52 3003.43 4775.78 3890.23 2879.98 3129.64 3255.84 3223.79 3072.69 2840.63 2715.58 4863.8 4800.22 7434.29 3070.17 4218.76 19420.4 6881.45 10017.89 9325.48 13600.39 12437.15 9549.23 10160.79 11889.9 12269.53 11149.49 4705.27 9716.2 8344.05 15700.42 12859.78 15426.68 8543.73 10803.46 14544.43 5386.05 10112.87 2850.62 3198.57 4677.85 3836.29 2369.28 1604.69 6619.88 3758.17 4019.19 4106.11 4382.32 6689.39 6007.47 4396.63 7134.15 6216.92 7964.89 5546.17 3036.7 2761.9 2788.88 3104.79 6415.25 2985.81 5310.17 2755.68 3973.24 4628.71 2139.21 3969.36 5096.95 2065.21 4490.85 4575.15 5658.17 Docosatrienoic Acid 142.72 184.39 93.88 152.52 124.68 158.74 148.89 125.79 124.42 89.55 104.47 109.76 108.09 117.5 176.14 169.38 291.53 134.79 131.07 462.29 237.76 251.04 267.21 399.9 345.39 305.14 286.06 348.5 262.34 312.46 156.55 241.83 213.39 472.49 357.19 422.45 221.41 294.56 418.52 131.67 383.14 109.42 140.26 169.55 155.61 90.98 60.1 195.63 148.96 139.95 112.21 108.95 232.14 177.39 116.36 177.29 169.6 231.37 252.89 123.57 79.74 98.04 114.31 215.74 136.91 194.11 80.99 161.25 145.6 82.7 105.58 202.61 80.04 150.46 181.69 173.71 Adrenic acid 591.03 559.65 316.34 553.09 392.96 650.1 522.61 396.41 354.5 339.15 324.51 435.62 472.6 369.36 550.06 556.37 1061.81 471.45 319.46 1269.98 664.56 721.95 866.86 1246.62 1123.39 968.86 1073.04 953.35 797.59 865.14 549.97 787.71 585.45 1428.42 1152.57 1469.53 588.95 701.79 1396.37 289.3 1310.48 315.99 409.43 548.26 481.55 318.75 177.19 533.77 361.71 418.83 384.31 294.2 671.83 520.02 380.3 523.57 462.32 805.88 788.71 432.42 294.95 316.47 435.63 750.18 490.45 688.04 279.62 446.49 648.87 323.06 335.65 655.35 259.9 576.52 656.96 519.27 Docosapentaenoic acid (22:5n-3) 45.01 34.45 20.82 19.11 10.35 34.41 15.86 17.6 12.88 17.02 15.66 23.31 40.97 16.89 37.04 33.21 65.17 28.71 15.48 102.19 44.93 47.58 40.15 62.41 47.2 43.9 64.85 48.49 43.12 40.19 30.67 49.35 29.6 95.46 71.09 82.62 27.82 33.48 149.53 8.57 142.6 4.69 10.18 16.68 13.63 9.34 1.7 22.48 10.19 22 15.61 8.2 53.26 23.41 12.09 33.15 18.9 59.76 48.42 32.03 7.95 8.6 18.84 35.19 22.81 51.41 12.39 20.04 57.69 22.35 17.13 40.99 14.94 30.86 37.73 23.91 Docosapentaenoic acid (22:5n-6) 21.11 8.78 0.04 16.25 10.62 20.02 6.25 3.19 1.84 4.07 3.28 10.95 16.79 4.99 16.38 16.19 30.87 8.18 0.04 41.11 17.24 24.98 34.06 55.96 19.21 20.18 33.53 13.74 18.33 13.18 12.84 27.55 17.9 34.16 33.24 50.68 8.92 5.74 39.37 0.08 36.15 1.73 10.1 6.33 3.89 0.04 0.04 5.65 0.04 2.36 4.36 0.04 14.26 6.93 5.71 10.17 1.47 25.02 24.66 7.83 4.33 5.44 10.43 14.54 5.72 18.44 0.04 6.87 30.22 8.63 6.05 18.61 1.78 14.67 9.3 10.85 cis-4,7,10,13,16,19-Docosahexanoic acid 4442.97 3493.74 2292.14 2547.6 2288.55 3431.12 2653.86 2640.9 1784.05 2194.01 1860.65 3088.42 3534.78 2486.31 3617.1 3348.25 5140.4 3182.88 2050.19 5819.54 4703.83 3900.79 3335.87 5705.33 3641.99 3703.4 5168.75 3802.32 3736.29 3274.92 3064.85 3752.85 3461.08 5937.21 5449.23 6178.96 2709.3 3198.59 5898.8 1794.51 7170.14 1286.97 2253.17 1882.52 1925.02 1559.65 874.72 2402.3 1357.93 2135.37 1744.78 1530.3 3370.93 2116.42 1820.06 2955.3 1893.63 4741 5090.57 3096.12 1764.51 1983.86 2467.78 3622 3239.68 3888.23 1748.94 2095.3 5727.4 2327.29 2761.19 3826.82 1776.53 3153.26 3616.85 2624.28 Lignoceric Acid 42.4 66.89 26.02 44.84 36.93 106.26 34.54 24.97 36.55 58.14 104.78 96.66 78.15 69.99 72.32 133.91 88.18 63.61 107.68 149 141.6 220.86 135.64 124.93 137.05 68.21 72.26 91.76 122.7 55.41 174.99 47.94 74.28 88.34 118.96 61.28 98.21 56.98 104.56 71.89 79.25 42.89 87.88 48.81 36.02 43.15 125.12 95.74 51.74 112.04 109.02 102.08 82.2 44.37 136.18 109.1 117.99 74.65 95.03 65.29 75.71 38.66 49.41 54.02 27.6 35.63 101.05 46.23 55.98 46.26 65.42 70.74 107.15 28.28 46.03 66.72 Nervonic Acid 63 71.61 36.1 77.14 82.79 96.6 70.84 66.87 68.43 61.56 67.28 86.45 58.66 59.85 83.4 105.02 94.1 58.44 92.39 172.44 92.69 135.13 114.56 164.85 154.53 113.6 98.25 110.09 137.84 89.74 92.06 96.01 97.11 133.48 123.14 132.44 109.03 128.21 124.79 81.31 78.74 84.1 91.08 83.1 78.68 67.45 54.27 92.22 82.53 97.54 61.88 87.29 80.45 69.42 77.93 86.74 115.97 93.8 104.23 63.9 82.77 76.97 82.83 95.31 65.32 77.01 82.66 79.62 70.37 56.97 83.56 88.16 68.44 74.64 78.16 80.52 3-hydroxyoctanoic acid 50283.93 56267.5 45491.11 54848.46 58027.86 54647.97 54277.48 58927.51 60134.62 54628.8 53558.07 56830.8 48665.77 55704.41 60282.63 64052.01 61709.28 61346.87 60658.41 63301.24 52955.58 57443.16 50414.5 61565.74 64855.8 60394.44 57795.44 59391.43 61424.29 67372.99 54289.29 61317.66 60948.26 62564.7 64376.98 61009.8 58222.26 61473.01 72439.01 59972.15 52865.69 62634.55 60368.21 58645.28 58166.38 57243.71 54861.99 59646.47 64063.12 52495.37 58889.86 58541.43 61430.43 66043.99 57323.26 58527.66 66312 59851.18 60123.9 57111.76 51753.76 54064.34 56885.09 56144.46 54965.29 57617.01 50403.73 61171.73 52531.69 47640.29 57167.77 63519.45 54471.3 59400.64 63256.73 62815.7 3R-hydroxydecanoic acid 363.89 241.51 202.85 273.34 286.2 379.94 255.59 360.2 190.65 188.28 148.1 195.88 357.36 203.99 289.91 301.75 437.17 263.79 193.6 1304.61 357.65 392.16 417.04 1005.54 647.4 337.21 1051.24 625.68 742.46 694.65 191.31 1221.68 399.52 961.4 730.02 549.08 242.58 881.37 777.74 102.72 725.58 75.02 149.58 267.24 156.89 193.74 62.96 421.74 106.96 181.43 212.31 143.5 401.71 196.31 133.04 268.93 191.62 576.71 356.87 370.88 202.54 180.7 266.73 401.67 288.17 278.44 193.07 321.86 238.23 322.52 241.09 364.07 159.16 455.79 568.62 269.17 3-Hydroxymyristic Acid 131.79 159.68 74 108.39 101.89 168.56 79.14 125.98 72.32 106.63 80.1 142.03 120.86 111.65 156.42 159.27 164.89 111.72 108.03 308.73 160.01 190.97 177.25 271.21 226.5 148.35 192.76 165.54 192.66 167.34 170.93 237.6 165.94 204.93 206.76 219.38 216.48 195.7 243.61 145.27 244.58 90.8 136.23 148.69 119.73 106.12 115.58 137.21 80.66 107.7 137.5 149.47 163.78 134.83 103.81 163.79 148.34 183.33 164.11 139.12 57.22 90.96 96.59 144.04 92.45 112.83 134.21 94.02 103.33 145.02 141.36 147.4 107.71 134.86 165.29 134.16 Lithocholic acid 2.07 15.5 18.43 9.41 43.11 34.45 1.71 23.99 25.55 6.78 35.6 7.44 33.19 28.35 20.2 22.38 3.36 30.31 19.72 10.64 14.91 24.15 12.11 17.33 19.04 2.32 14.92 15.73 0.855 23.9 6.39 26.94 36.93 9.53 29.87 2.78 22.22 5.54 3.76 22.99 4.39 5.23 5.89 12.55 6.99 14.71 21.94 2.15 18.65 10.14 41.65 25.4 5.34 28.52 3.18 19.31 24.12 10.39 11.75 3.62 10.72 24 39.61 60.36 40.19 32.01 6.17 47.42 13.69 24.63 52.06 5.54 31.41 2.58 13.14 18.33 Deoxycholic acid 52.89 1546.57 454.75 584.12 1019.09 401.53 560.12 390.12 491.38 53.94 1125.99 902.28 948.19 361.54 557.29 840.57 107.49 416.01 199.82 196.94 809.63 473.61 204.71 410.92 276.57 222.53 186.78 300.44 25.08 1102.98 899.06 481.37 240.69 328.95 679.17 134.26 268.7 140.11 133.92 410.15 166.4 197.15 570.24 174.05 579.73 238.12 472.22 19.16 1173.13 580.05 1146.27 229.2 288.16 528.66 211.56 398.48 161.28 133.38 531.07 324.96 449.88 1158.19 653.13 889.25 1021.41 981.67 39.11 753.86 488.92 430.61 275.54 845.79 706.68 64.87 666.1 163.18 Chenodeoxycholic acid 449.33 2782.79 698.03 943.14 160.55 283.68 1450.57 675.42 854.27 1032.51 739.77 3565.46 728.02 693.65 319.15 1094.32 390.21 102.47 693.93 1143.26 724.03 406.86 164.92 46.58 342.77 326.11 40.59 340.92 759.8 882.46 3015.06 42.82 276.63 213.26 283.2 308.17 124.64 158.6 537.26 224.24 470.81 252.63 262.3 116.34 894.36 232.3 456.33 368.73 658.43 1459.24 519.89 320.91 242.92 90.36 563.17 124.63 33.29 486.97 229.97 708.13 784.19 724.42 451.02 980.7 3137.19 1219.15 813.02 184.92 409.24 139.26 188.48 763.23 382.5 144.99 680.3 777.53 Ursodeoxycholic acid 112.96 161.85 34.41 121.12 69.43 55.89 194.7 91.94 139.78 152.54 99.88 487.57 64.7 108.29 94.83 60.75 113.19 21.92 26.22 603.15 91.77 39.05 31.38 13.22 22.89 57.39 17.03 97.91 83.11 89.05 506.22 12.18 41.44 35.6 70.85 245.39 12.13 25.02 346.54 36.06 22.43 16.96 47 9.95 117.48 40.99 93.38 50.68 57.65 242.99 55.62 24.89 37.97 9.47 225.24 19.56 9.92 239.15 29.1 48.59 116.42 115.27 40.48 142.67 245.94 197.76 103.95 21.3 191.37 15.92 26.92 135.29 82.87 92.95 40.66 24.37 β-Ursodeoxycholic acid 386.29 35.82 42.21 42.32 183.04 49.62 188.37 82.5 72.97 139.86 63.79 68.33 57.82 117.76 128.5 24.29 396.05 29.25 23.45 700.53 54.96 134.65 42.77 148.43 50.99 218.13 159.46 80.81 130.62 79.61 154 148.57 177.64 153.32 94.31 631.91 25.59 42.9 1008.9 56.23 98.55 24.62 81.66 25.06 198.11 76.04 68.1 108.51 63.02 138.49 75.96 74.55 86.47 74.53 988.24 22.39 71.75 1095.96 23.38 76.71 161.48 164.83 70.06 219.64 86.55 69.27 179.19 49.28 161.81 40.85 40.46 148.49 37.61 467.75 14.15 34.7 Cholic acid 62.73 1470.15 82.83 262.48 67.74 139.22 147.88 54.68 282.01 240.03 310.99 900.48 127.51 37.71 80.42 50.23 41.45 38.36 57.35 385.13 567.8 99.24 56.23 29.59 256.83 67.51 20.34 62.25 109.23 485.58 525.02 21.33 28.49 71.96 24.56 56.1 38.49 21.73 157.67 89.88 95.82 60.72 50.71 36.47 71.18 36.94 201.37 72.56 434.64 178.07 50.12 16.64 70.73 15.45 50.03 33.53 6.36 117.57 64.51 130.95 456.53 95.11 49.08 30.66 2164.27 536.42 168.29 200.06 113.65 22.35 25.13 139.62 177.46 26.35 65.72 698.58 Hyocholic acid 5.93 105.16 26.64 31.42 54.29 21.83 56.64 19.8 43.93 32.13 18.76 66.51 15.03 14.18 14.08 17.1 16.08 19.39 3.37 17.91 89.46 27.72 16.73 29.07 11.39 43.06 4.2 31.16 16.93 18.8 51.77 5.39 14.53 20.58 10.74 20.28 18.94 4.36 27.54 45.27 13.84 6.86 29.98 5.11 30.1 8.85 24.19 21.62 10.95 27.81 6.05 9.17 7.27 7.33 20.36 26.18 5.49 15.81 36.07 50.94 20.79 75.82 17.04 18.06 99.08 73.83 39.5 9.52 33.23 3.14 10.28 29.47 40.07 7.13 26.35 45.78 Glycolithocholic acid 5.3 11.43 28.89 52.62 85.63 66.14 12.72 30.73 8.25 3.23 51.87 37.22 47.48 116.56 18.75 37.69 6.36 46.62 15.06 2.26 10.38 14.25 20.22 21.3 13.46 3.18 7.91 11.15 2.64 27.01 8.34 41.23 20.65 9.17 24.64 3.15 46.27 4.53 5.32 53.2 4.68 17.34 53.71 25.29 11.45 21.56 68.87 2.35 50.36 19.48 71.4 74.43 9.81 39.1 8.03 42.53 6.31 1.84 12.47 14.9 31.04 76.34 37.75 80.06 45.87 11.39 6.36 166.98 7.64 89.78 56.71 18.86 89.75 6.49 44.56 6.5 Taurolithocholic acid 3.79 2.06 3.76 1.83 11.37 6.53 2.07 5.83 0.78 1.14 1.28 2.5 2.77 3.47 1.95 7.11 1.62 4.48 4.39 3.44 1.51 6.29 3.55 3.63 4.42 2.57 2.76 2.44 0.39 3.51 2 3.85 3.71 1.92 5.14 2.7 6.91 0.39 3.26 9.74 2.59 2.4 10.07 3.84 3.6 9.3 6.01 3.38 4.66 3.31 8.86 4.54 3.39 5.97 2.59 2.65 3.74 2.63 3.39 2.3 1.73 4.97 6.46 7.05 4.51 0.39 1.39 6.53 4.18 4.76 8.74 4.7 7.14 1.12 14.75 5 Glycodeoxycholic acid 39.26 291.73 327.99 295.24 1204.27 296.42 486.3 469.93 84.04 116.4 944.27 441.96 391.14 228.32 922.86 517.67 169.46 283.75 253.83 119.46 234.09 398.94 208.42 621.16 192.41 121.91 110.75 42.7 53.36 358.83 252.27 285.11 199.32 515.13 362.78 147.15 375.38 50.89 72.95 830.24 623.55 470.42 2075.93 210.26 836.19 747 487.82 65.44 502.79 389.94 922.2 116.11 547.03 400.18 175.67 359.93 45.15 85.13 322.55 205.92 392.53 880.92 281.82 454.69 498.61 76.13 66.48 448.05 138.65 1159.66 303.32 1022.75 1045.85 181 2198.88 96.94 Glycochenodeoxycholic acid 1017.49 515.81 1872.53 1622.82 1855.95 1350.59 3699.22 3915.34 325.39 6869.35 2467.49 3142.59 1037.77 1845.55 2821.63 1685.71 2408.81 772.23 3182.47 3480.58 636.7 2791.51 1648.16 1417.89 911.99 1121 872.47 109.19 3014.93 891.58 1778.83 694.93 1605.02 1432.69 1319.1 2035.96 1094.64 888.62 1621.35 1792.48 2794.01 2132.64 3144.9 899.77 4515.82 4974.16 1968.69 3187.21 1090.41 2870.47 1842.75 1036.94 1773.69 1321.58 3213.1 835.48 543.81 976.95 783.76 1311.72 2069.36 1327.2 1200.31 1894.02 3385.49 141.12 4213.4 1125.47 897.87 2812.65 2556.47 2787.23 2410.18 2446.97 5339.5 1341.06 Glycoursodeoxycholic acid 737.49 161.78 137.36 242.44 367.98 115.57 726.02 389.24 137.97 1180.67 291.1 982.81 123.77 287.1 506.24 172.66 884.9 81.67 175.64 1780.43 149.94 156.21 265.06 354.23 136.98 314.47 167.19 54.95 626 184.31 635.79 138.74 257.12 361.35 181.38 721.03 173.92 79.44 1121.53 388.74 388.32 422.63 534.33 78.25 1195.75 688.09 532.04 736.13 169.93 1032.4 307.41 167.99 359.86 173.55 1079.9 108.47 48.81 984.58 213.78 160.22 319.3 326.55 113.47 513.71 337.42 61.3 787.39 112.34 454.27 364.02 211.72 395.37 275.73 968.71 414.97 141.23 Taurodeoxycholic acid 3.1 53.75 92.85 30.08 197.66 45.06 90.21 82.41 10.93 23.15 46.94 70.11 40.29 47.15 151.74 83.64 39.73 32.23 68.26 34.75 29.45 179.86 24.68 73.04 30.58 18.58 30.39 6.32 13.12 29.91 31.62 37.4 35.84 62.6 75.71 39.03 40.66 13.12 15.88 126.85 119.05 44.24 287.64 31.43 101.74 129.64 35.5 18.31 33.35 54.77 107.99 26.36 40.95 73.66 51.67 34.53 13.58 9.96 52.94 69.58 40.06 139.41 47.67 60.7 99.99 4.72 8.53 19.73 10.45 165.36 70.88 135.74 84.61 54.91 387.86 24.44 Taurochenodeoxycholic Acid 71.71 114.27 404.72 144.16 239.35 177.43 478.22 462.61 18.86 1257.06 115.33 491.96 85.4 204.28 249.47 184.47 283.62 45.14 508 548.18 91.92 903.83 156.59 132.38 81.86 71.91 103.32 9.7 488.69 48.02 245.84 46.38 175.86 138.02 158.11 297.1 77.81 100.18 179.6 250.49 487.54 199.03 361.37 89.59 470.24 531.65 137.71 340.66 59.32 352.13 166.23 122.21 109.83 128.86 530.59 53.92 66.14 91.31 86.18 333.45 199.24 177.1 154.69 245.29 450.24 14.14 640.88 33.1 85.99 268.23 412.33 274.31 181.92 426.05 682.63 162.9 Glycocholic acid 119.23 163.59 332.03 245.79 543 308.43 426.8 496.4 54.62 1256.06 430.94 397.9 167.7 199.84 681.6 317.86 570.94 129.2 544.8 714.05 105.74 379.7 183.51 199.84 160.39 96.66 133.4 32.77 898.67 301.08 185.54 113.53 157.29 286.76 213.23 350.88 157.51 99.52 195.89 343.1 591.33 531.73 745.41 198.5 600.08 833.86 182.27 638.3 255.98 278.18 373.81 109.05 218.57 229.57 569.57 239.28 114.07 148.2 144.91 283.69 448.89 380.73 346.74 322.97 421.14 35.18 955.63 228.16 147.55 512.78 348.23 732.35 447.87 606.99 1290.27 247.4 Taurocholic acid 37.46 45.7 128.08 54.93 163.63 59.95 116.74 122.35 16.46 474.04 38.3 77.74 46.08 52.73 96.17 108.74 107.11 30.23 152.98 176.76 28.42 185.24 50.33 48.01 41.32 23.66 30.02 9.92 345.05 24.45 46.53 31.26 37.08 52.01 69.96 71.06 47.16 34.13 43.03 91.03 171.15 82.89 193.71 49.33 123.24 170.07 38.04 238.73 17.88 59.06 58.75 32.44 38.94 51.15 159.33 64.42 24.95 41.04 42.73 114.97 77.95 111.78 71.32 68.73 141.93 7.38 265.52 30.45 21.46 101.71 94.56 141.53 63.75 163.06 294.7 57.43 Tauro alpha-muricholic acid 1.39 14.77 2.26 1.84 16.36 3.82 7.83 2.21 1.81 1.85 1.32 4.98 2.47 4.47 10.85 5.24 17.36 2.71 7.63 1.78 7.95 2.88 2.29 16.75 3.43 3.47 3.53 0.76 1.12 2.42 4.23 1.74 1.14 4.38 3.75 12.14 5.14 3.61 2.07 20.17 9.87 11.97 48.07 2.35 13.57 6.04 2.23 3.67 1.58 3.01 6.56 1.05 6.94 4.4 13.82 8.18 3.73 2.59 12.37 5.39 5.62 19.94 5.37 11.95 4.92 1.8 1.32 1.73 3.31 4.23 5.36 8.22 7.79 15.05 13.71 11.37 Norcholic acid 18.28 15.9 18.65 14.5 18.43 18.38 17.89 15.92 15.98 21.02 24.71 33.02 18.15 18.48 20.7 25.84 12.15 3.1 15.05 20.47 14.15 16.98 25.37 24.57 15.61 21.76 9.32 12.82 19.3 16.44 17.16 6.07 20.72 10.08 13.25 10.23 11.09 11.73 30.27 27.36 38.39 22.36 22.52 14.52 25.53 22.75 34.3 40.5 22.36 25.12 20.86 29.05 24.83 18.32 11.25 19.78 9.16 10.75 12.25 11.97 21.71 11.54 12.86 16.15 24.2 9.63 18.8 16.17 14.1 20.9 25.7 14.33 22.2 13.58 14.87 7.78 12-Ketolithocholic acid 10.11 45.44 11.32 5.11 23.78 9.73 7.15 7.22 13.95 1.71 22.35 13.76 14.55 12.71 4.08 8.03 0.545 10.8 3.24 2.04 19.75 13.55 5.81 11.08 10.67 5.23 7.97 11.89 1.33 16.97 8.76 30.9 7.45 6.84 19.36 1.97 12.16 12.69 1.17 15.86 2.65 5.47 5.15 5.17 7.71 4.93 13.97 1.09 28.31 4.54 26.06 8.43 3.31 12.35 2.04 5.9 5.55 1.33 18.87 8.45 5.77 12.72 15.91 22.41 21.28 23.34 2.28 57.98 2.8 16.29 17.93 9.71 15.02 8.61 11.64 5.25 Omega-muricholic acid 9.78 45.06 13.77 10.86 17.45 4.66 21.9 9.61 23.57 18.07 16.2 24.23 7.69 19.52 9.25 10.03 5.84 10.87 7.74 31.52 31.45 22.04 8.53 22.7 11.9 26.13 8.36 26.38 20.22 19.4 22.18 9.18 20.43 30.95 11.91 14.49 14.97 12.1 61.08 12.12 13.79 7.15 12.11 4.96 9.19 7.48 20.75 24.93 14.31 14.88 6.93 17.57 9.64 4.34 7.49 13.46 5.72 10.92 8.69 11.79 19.29 32.23 7.47 16.84 25.39 26.55 7.09 8.57 11.12 4.87 14.37 23.75 13.37 8 8.93 5.96 Glycohyocholic acid 32.32 16.41 39.71 23.73 64.33 26.91 31.9 62.27 22.27 66.13 19.85 43.02 25.91 30.68 56.37 47.66 132.09 24.8 61.26 88.91 27.68 30.13 38.74 70.57 39.31 30.05 42.75 19.8 54.02 26.18 24.7 17.9 33.67 54.58 34.82 76.87 44.5 42.16 38.25 42.83 143.42 70.7 118.7 27.54 72.33 126.97 23.02 58.26 18.79 27.61 27.35 17.55 41.14 34.35 122.51 31.74 33.96 60.18 55.66 61.1 87.1 33.52 49.32 73.82 48.03 15.29 57.53 12 35.96 31.37 68.62 54.24 62.1 111.45 62.93 74.24 Deoxycholic acid 3-sulfate 4.45 117.58 9.2 15.17 21.15 8.14 17.61 9.18 57.39 14.73 30.51 38.19 21.07 11.43 15.46 14.62 8.73 11.27 4.48 16.24 97.85 30.73 14.19 36.77 10.56 14.59 13.19 37.06 11.53 71.11 51.28 21.49 8.18 18.19 12.19 8.08 10.19 7.34 10.14 34.92 21.67 8.05 15.18 7.32 10.91 6.86 20.59 23.11 28.33 13.39 10.28 6.72 18.87 9.35 5.85 11.21 6.43 4.89 13.77 15.87 9.41 22.91 7.79 14.31 32.71 120.35 11.32 20.04 12.14 9.56 8.85 20.91 42.45 9.35 10.6 12.22 Glycochenodeoxycholic acid 3-sulfate 184.65 109.81 199.11 67.06 153.37 82.56 271.95 222.64 277.63 234.54 143.28 208.07 127.02 141.86 290.58 222.5 260.03 45.1 284.29 366.6 117.62 269.44 163.5 229.96 132.01 212.32 256.28 145.59 321.25 82.1 171.52 100.09 230.93 247.33 191.29 249.33 85.23 243.59 215.2 176.26 641.82 154.27 156.08 81.84 293.05 256.83 190.2 350.8 110 145.73 194.25 190.44 287.61 178.14 290.01 74.21 176.85 204.62 207.39 278.63 134.7 73.48 88 510.34 210.81 146.94 206.49 73.45 127.82 85.41 243.69 320.9 215.57 260.44 155.47 263.68 Glycocholic acid 3-sulfate 7.17 4.11 7.19 3.72 4.85 2.28 4.25 4.7 4.27 7.41 3.97 6.03 4.58 3.16 8.01 7.36 13.23 3.1 5.65 11.33 4.43 9.55 6.68 6.55 4.87 5.69 5.1 4.67 10.42 6.25 8.13 5.29 7.63 7.77 7.75 13.07 1.5 5.26 10.94 6.73 18.84 7.25 4.28 4.09 8.17 6.75 5.22 14.61 4.09 7.03 5.8 3.64 8.18 4.65 8.74 2.42 3.64 9.92 4.02 4.87 3.53 2.11 5.48 6.23 2.93 3.35 5.86 4.12 2.94 2.78 6.13 8.26 6.78 6.01 5.07 5.61 Glycodeoxycholic acid 3-sulfate 75 182.15 207.75 66.88 387.57 116.88 195.13 116.53 308.67 21.16 246 207.55 281.56 97.04 522.29 368.81 109.23 75.36 120.76 140.62 216.84 348.95 174.59 495.49 173.29 170.45 134.56 240.37 36.82 199.29 184.45 256.89 185 422.99 390.81 120.41 124.74 107.39 100.64 413.6 628.56 150.43 443.81 112.16 283.54 146.5 282.34 40.74 167.99 167.96 410.59 148.05 452.31 373.57 113.44 134.03 48.94 134.32 281.96 197.6 87.33 240.41 119.19 490.89 101.76 191.85 12.4 136.34 95.74 193.09 157.56 490.14 283.05 113.15 239.09 98.46 Glycolithocholic acid 3-sulfate 33.25 650.53 408.22 271.45 910.89 414.15 157.08 370.73 1092.93 14.95 662.68 113.47 855.51 665.61 439.56 652.58 42.73 310.01 260.88 41.76 516.86 358.37 389.49 1020.83 501.58 110.7 252.12 615.67 13.14 420.07 92.93 587.02 749.17 356.77 488.85 37.16 500.26 213.61 43.41 722.97 522.08 245.56 794.47 294 199.47 261.5 1008.38 30.19 442.04 66.32 817.45 853.01 323.73 551.44 31.38 525.91 215.11 50.5 710.69 183.86 179.85 437.44 300.96 1594.54 267.31 896.79 19.65 419.89 530.03 571.99 1376.19 329.47 734.06 71.89 478.41 404.8 Lithocholic acid 3-sulfate 0.11 68.62 3.91 5.62 10.09 3.93 2.23 2.62 18.54 0.69 9.96 4.01 9.89 4.51 4.3 3.81 0.46 6.63 2.86 0.36 79.96 4.02 1.72 11.67 3.34 1.82 1.95 12.85 0.11 23.35 1.79 7.6 4.1 2.47 8.29 0.11 4.62 0.22 0.9 19.91 1.74 0.98 6 1.09 1.38 1.38 17.44 2.62 10.44 1.51 3.01 2.69 2.98 4.99 0.11 4.4 1.93 0.8 5.58 1.59 6.07 8.2 4.68 8.49 8.59 90.93 0.11 4.07 8.69 4.49 7.21 4.43 16.53 0.24 5.79 2.35 Taurochenodeoxycholic acid 3-sulfate 17.05 30.73 37.92 5.61 20.22 17.22 27.98 28.42 23.91 35.16 6.27 38.74 9.92 29.34 21.46 27.31 31.35 8.33 35.64 48.95 33 78.82 12.81 27.88 16.21 27.5 29.43 18.55 46.13 6.89 33.93 13.11 36.73 29.88 34.01 56.41 7.14 39.04 23.1 44.23 171.87 24 33.69 14.78 38.01 39.24 13.76 37.09 11.77 28.32 18.81 24.58 37.53 25.41 40.43 5.1 18.97 25.02 32.81 55.79 21.78 12.99 12.85 60.43 31.28 14.49 23.59 4.33 14.69 9.54 50.89 28.78 24.32 35.3 16.64 42.39 Taurodeoxycholic acid 3-sulfate 7.74 56.99 63.79 6.1 54.67 20.5 30.52 19.4 26.95 1.315 10.92 49.12 31.81 17.02 56.99 50.12 18.49 12.75 19.77 18.09 71.79 120.32 16.78 80.74 20.22 23.52 27.62 19.12 2.75 16.03 46.74 32.42 22.25 55.16 63.05 31.66 15.03 14.3 9.81 64.53 199.76 16.56 68.98 10.58 42.88 30.82 32.82 2.63 11.96 34.44 54.34 23.46 56.64 54.35 17.82 21.73 12.28 22.83 41.18 53.14 10.58 31.24 14.51 43.06 23.91 21.67 1.315 7.12 24.07 27.87 23.72 59.53 49.99 18.97 35.94 14.69 Taurolithocholic acid 3-sulfate 11.84 283.24 191.45 44.08 267.29 93.33 36.46 134.08 130.43 11.86 57.29 52.18 170.44 97.26 126 184.04 20.33 70.26 77.7 17.64 213.72 200.16 68.54 297.35 105.99 30.26 107.19 63.85 8.7 44.03 32.75 100.36 105.35 113.25 159.94 22.01 96.64 68.49 15.71 289.16 416.28 54.3 279.09 73.22 49 165.08 118.01 10.9 46.51 20.7 216.48 102.34 104.23 198.38 34.16 124.52 63.06 17.34 246.33 127.74 50.31 106.75 95.51 203.57 84.52 116.54 4.87 23.03 73.2 119.21 286.85 101.47 159.96 27.42 226.58 128.36 7-Ketolithocholic acid 14.47 103.09 32.98 34.48 8.52 16.24 63.92 12.58 58.78 18.71 13.55 87.45 7.33 22.65 7.43 21.49 9.3 2.93 24.25 195.8 70.13 20.53 2.58 0.62 8.49 17.85 1.03 16.11 11.29 7.36 65.98 0.31 3.71 4.46 11.83 29.67 0.88 6.39 44.53 7.17 15.81 0.31 8 6.31 35.79 3.4 9.87 3.92 6.83 36.03 8.91 6.97 3.68 22.84 22.67 7.9 0.99 18.44 4.41 9.16 25.64 4.21 2.9 17.54 185.52 61.16 14.32 97.73 16.07 0.99 35.96 28.85 35.15 7.78 2.83 7.57 3,7,12-Dehydrocholic acid 4.47 13.77 9.33 8.56 10.61 6.98 11.08 13.81 9.59 8.81 7.48 11.07 9.69 10.81 6.18 10.72 11.66 7.51 9.29 7.67 9.2 8.07 9.99 12.49 10.67 9.99 12.93 9.46 8.99 10.94 8.51 12.27 12.63 11.39 9.55 8.51 8.91 9.48 16.31 7.1 6.94 11.11 9.91 9.15 12.57 9.1 8.91 12.96 13 5.57 7.73 10.74 11.32 12.95 16.32 10.54 10.47 6.57 10.1 6.4 10.99 10.82 13.12 11.45 7.79 12.81 5.82 8.25 10.5 12.44 10.62 8.6 5.63 7.37 11.08 12.67 3beta-Hydroxy-5-cholenoic acid 7.15 7.8 10.12 9.82 10.06 6.77 11.3 10.44 6.15 7.09 7.81 7.13 7.49 9.03 9.24 10.7 4.61 5.86 7.68 13.17 11.17 15.56 8.85 10.8 8.27 11.65 10.02 9.43 6.3 7.62 13.6 7.3 20.73 11.71 15.6 10.05 8.79 6.67 9.32 8.82 6.21 7.17 8.49 4.85 9.02 8.11 6.73 4.13 6.45 7.33 9.42 11.15 10.56 11.96 5.28 9.06 9.86 8.2 5.64 7.63 6.76 9.21 8.34 9.91 9.23 6.17 5.66 8.78 8.31 6.62 12.3 6.99 8.74 4.75 6.58 7.25 3-Oxodeoxycholic acid 0.045 30.68 8.44 3.38 13.21 10.39 1.98 2.91 6.36 0.045 10.69 3.11 8.03 7.09 8.24 5.98 0.045 9.39 2.98 0.045 14.45 4.99 4.64 6.7 6.59 2.59 4.58 6.9 0.045 8.89 5.8 14.25 6.96 5.5 13.88 1.46 6.62 3.06 0.64 9.29 2.35 2.26 1.89 4.27 4.31 2.1 9.48 0.045 11.12 3.47 13.95 3.23 1.18 9.58 0.09 0.6 5.26 0.4 12.94 5.01 6.76 5.94 12.37 11.78 12.92 16.34 0.73 35.18 0.24 10.87 8.69 9.75 9.91 0.045 8.04 3.71 Allolithocholic acid 3.41 10.44 10.67 6.6 24.21 18.64 4.22 16.24 13.49 7.4 21.21 4.32 18.18 15.94 13.65 13.03 2.05 20.61 13.11 7.03 9.81 12.07 9.52 13.02 8.76 3.35 10.29 10.64 0.44 11.96 3.35 13.67 16.5 4.89 15.98 3.35 13.41 6.7 3.68 11.58 3.95 4.64 6.5 5.7 6.64 9.44 13.48 1.83 12.01 4.9 20.22 16.44 7.35 17.69 2.21 12.32 13.07 5.46 8.35 5 6.87 13.85 21.98 32.89 19.52 17.57 3.93 26.73 10.13 14.27 25.51 5.89 19.45 3.6 7.65 10.09 Isochenodeoxycholic acid 4.65 60.82 47.22 56.38 146.61 62.32 20.23 36.44 65.16 2.325 89.4 18.49 106.65 33.74 107.2 70.74 8.25 42.82 11.44 13.08 47.64 39.01 26.03 81.05 48.18 24.22 44.76 63.07 2.325 91.69 20.36 120.88 30.82 60.91 110.52 16.33 29.34 12.73 14.64 36.16 17.62 23.25 45.39 39.17 36.73 20.38 52.87 2.325 90.77 18.91 133.85 21.65 38.22 105.3 14.23 40.24 29.22 17.44 70.38 33.94 40.64 104.61 92.29 101.48 48.42 105.75 2.325 163.1 34.19 52.71 23.72 149.48 60.16 6.88 41.03 19.04 3beta-Deoxycholic acid 33.76 17.62 35.13 31.8 42.42 21.93 67.14 64.89 18.8 37.57 25.9 23.85 35.09 63.65 70.66 30.89 27.79 14.64 18.19 96.83 53.9 37.19 17.89 75.54 16.42 73.1 30.28 17.98 34.98 29.58 51.74 26.36 39.77 47.49 77.39 48.76 9.02 21.88 145.34 30.53 19.45 8.71 10.45 7.55 52.14 15.44 11.95 30.38 21.19 30.79 46.31 18.81 40.89 23.77 27.24 12.86 13.78 69.8 16.95 32.32 63.04 27.91 63.7 48.69 39.39 14.16 38.09 18.05 19.21 14.07 17.31 96.21 22.23 15.14 16.97 7.36 Chenodeoxycholic acid 3-sulfate 7.02 12.95 8.52 8.14 10.61 9.91 11.69 8.72 15.6 7.76 10.45 9.44 7.36 8.31 12.62 7.59 9.89 8.39 10.75 15.01 3.4 8.04 11.45 8.88 8.55 10.34 10.16 12.03 8.4 13.82 8.52 8.89 9.1 9.95 8.4 7.17 9.2 8.61 10.87 8.5 10.89 9.24 9.17 8.4 9.76 9.3 8.65 12.53 11.94 5.68 9.59 10.5 7.97 9.95 8.53 7.53 10.09 5.56 8.69 9.59 8.06 7.33 9.71 9.51 19.06 13.83 12.1 10.61 8.87 7.78 11.1 12.38 7.5 5.98 7.83 9.25 3-Oxochenodeoxycholic acid 7.59 63.56 18.37 28.89 4.97 8.99 25.76 4.64 33.47 8.69 5.83 31.6 2.79 13.57 9.57 7.14 5.77 12.94 11.86 72.26 40.94 9.46 1.9 1.7 2.67 8.05 1.1 7.16 4.75 5.65 19.98 22.61 1.09 4.45 6.62 10.98 0.285 5.64 29.82 7.2 6.69 0.87 2.27 2.55 17.78 3.24 5.25 2.84 4.43 20.1 2.43 0.285 3.32 1.31 10.88 1.47 1.64 11.98 2.75 4.45 11.89 1.61 1.77 9.12 110.64 34.71 10.83 2.8 8.25 0.57 3.48 17.81 18.18 4.94 1.76 6.64 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB ID Capric acid HMDB0000511 9-Decenoic Acid HMDB0031003 trans-2-Decenoic Acid HMDB0010726 Undecanoic acid HMDB0000947 Dodecanoic acid HMDB0000638 Tridecanoic acid HMDB0000910 Myristic acid HMDB0000806 Myristoleic acid HMDB0002000 cis-5-Tetradecenoic acid HMDB0000521 Pentadecanoic acid HMDB0000826 Palmitic acid HMDB0000220 Palmitoleic acid HMDB0003229 Heptadecanoic acid HMDB0002259 Stearic acid HMDB0000827 trans-Vaccenic acid HMDB0003231 Oleic acid HMDB0000207 Linoleic acid HMDB0000673 Bovinic acid HMDB0003797 alpha-Linolenic acid HMDB0001388 γ-Linolenic acid HMDB0003073 Stearidonic acid HMDB0006547 Nonadecanoic acid HMDB0000772 cis-Nonadecenoic acid HMDB0013622 Arachidic acid HMDB0002212 Phytanic acid HMDB0000801 11-Eicosenoic acid HMDB0002231 Eicosadienoic acid HMDB0005060 cis-8,11,14-Eicosatrienoic acid HMDB0002925 5,8,11-Eicosatrienoic acid HMDB0010378 Arachidonic acid HMDB0001043 cis-5,8,11,14,17-Eicosapentaenoic acid HMDB0001999 Behenic acid HMDB0000944 Erucic Acid HMDB0002068 Docosadienoate (22:2n6) HMDB0061714 Docosatrienoic Acid HMDB0002823 Adrenic acid HMDB0002226 Docosapentaenoic acid (22:5n-3) HMDB0006528 Docosapentaenoic acid (22:5n-6) HMDB0001976 cis-4,7,10,13,16,19-Docosahexanoic acid HMDB0002183 Lignoceric Acid HMDB0002003 Nervonic Acid HMDB0002368 3-hydroxyoctanoic acid HMDB0001954 3R-hydroxydecanoic acid HMDB0002203 3-Hydroxymyristic Acid HMDB0061656 Lithocholic acid HMDB0000761 Deoxycholic acid HMDB0000626 Chenodeoxycholic acid HMDB0000518 Ursodeoxycholic acid HMDB0000946 β-Ursodeoxycholic acid HMDB0000686 Cholic acid HMDB0000619 Hyocholic acid HMDB0000760 Glycolithocholic acid HMDB0000698 Taurolithocholic acid HMDB0000722 Glycodeoxycholic acid HMDB0000631 Glycochenodeoxycholic acid HMDB0006898 Glycoursodeoxycholic acid HMDB0000708 Taurodeoxycholic acid HMDB0000896 Taurochenodeoxycholic Acid HMDB0000951 Glycocholic acid HMDB0000138 Taurocholic acid HMDB0000036 Tauro alpha-muricholic acid HMDB0258742 Norcholic acid HMDB0255727 12-Ketolithocholic acid HMDB0000328 Omega-muricholic acid HMDB0000364 Glycohyocholic acid HMDB0240607 Deoxycholic acid 3-sulfate HMDB0002504 Glycochenodeoxycholic acid 3-sulfate HMDB0002497 Glycocholic acid 3-sulfate HMDB0240728 Glycodeoxycholic acid 3-sulfate CHEBI:133678 Glycolithocholic acid 3-sulfate HMDB0002639 Lithocholic acid 3-sulfate HMDB0000907 Taurochenodeoxycholic acid 3-sulfate HMDB0002486 Taurodeoxycholic acid 3-sulfate 0 Taurolithocholic acid 3-sulfate HMDB0002580 7-Ketolithocholic acid HMDB0000467 3,7,12-Dehydrocholic acid CID:6674 3beta-Hydroxy-5-cholenoic acid HMDB0000308 3-Oxodeoxycholic acid HMDB0062742 Allolithocholic acid HMDB0000381 Isochenodeoxycholic acid HMDB0000361 3beta-Deoxycholic acid HMDB0000438 Chenodeoxycholic acid 3-sulfate HMDB0002586 3-Oxochenodeoxycholic acid HMDB0000503 METABOLITES_END #END