database_identifier chemical_formula smiles inchi metabolite_identification metabolite_class mass_to_charge fragmentation modifications charge retention_time taxid species database database_version reliability search_engine search_engine_score peak_identifier negi_01_1 negi_02_1 negi_03_1 negi_04_1 negi_05_1 negi_06_1 negi_07_1 negi_08_1 negi_09_1 negi_10_1 negi_11_1 negi_12_1 negi_13_1 negi_14_1 negi_15_1 negi_16_1 negi_17_1 negi_18_1 negi_19_1 negi_20_1 negi_21_1 negi_22_1 negi_23_1 negi_24_1 negi_25_1 negi_26_1 negi_27_1 negi_28_1 negi_29_1 negi_30_1 negi_31_1 negi_32_1 negi_33_1 negi_34_1 negi_35_1 CHEBI:88528 C6H12O CCCCCC=O InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3 Hexanal Medium-chain aldehydes 228.03 796.3 10547384.62 19556585.72 45354909.13 61586406.92 58455347.91 13807329.88 25264346.84 18947993.98 71574652.17 10618212.37 25148736.4 7644130.081 31922380.74 13348540.78 51252772.75 31296075.83 32902092.34 48191345.62 12657662.94 6164210.848 687489633.7 60403666.11 25194048.78 13654703.06 10594203.7 4250994.743 41213733.15 15767542.88 19223427.76 4823852.308 7669926.616 6538613.083 3563776900 10549977870 4268736353 Cyclotrisiloxane, hexamethyl- 246.41 819.3 419.9377857 741325.9112 2884497.606 425.7393387 1101144.944 674823.7806 67210.15298 30389107.07 3640765.871 5707806.28 598793.1772 5508.887352 19.66139419 87445.60135 1475.891176 1218013.535 15548887.36 20782.73828 8.759443785 1081.496222 8513.64535 0 0 379982.2773 64184488.26 230880.2865 81480.53876 3807947.778 45731118.97 212499.4006 18658.25354 4.125720675 1488137.409 1196.325318 131361522.9 C6H10O CCC(=CC)C=O InChI=1S/C6H10O/c1-3-6(4-2)5-7/h3,5H,4H2,1-2H3/b6-3- 2-Butenal, 2-ethyl- Enals 253.21 827.8 1085878082 1670783022 1548295241 3011841089 3888944221 259405180.3 868922435.2 3125875868 3050320215 3878350531 3010417013 2456203305 1758858453 426952766.6 2228453972 6273665765 26530988795 447414509.6 1363873877 3295409775 44975369.9 1798903.405 8444033.337 4385541662 1623427760 4612741273 3833956309 4408560389 4313772595 1209708027 274646885.5 7844581.281 3125.679242 0 0 C6H10O CCC=C(C)C=O InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+ 2-Pentenal, 2-methyl- Enals 256.04 831.3 566566375.7 586117707.1 1287026727 161478051.7 164459987.4 502224653.8 447540399.3 356136496.1 386598767.8 1124208036 4570897308 774862808 531123396.9 644644869.1 1619254869 1149308280 3297631988 817701661.2 153042441.4 117503807.4 259353122.3 5560284100 14837381.72 801902545.3 475166623 1894290470 1236181795 922993995.5 670448996.4 342565269.4 349572762.1 1827385261 6152207.154 23101172.19 54669230.39 CHEBI:4489 C6H10S C=CCSCC=C InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2 1-Propene, 3,3'-thiobis- Allyl sulfur compounds 279.87 861.2 4210.973044 47493.15495 61313.00722 47818.37855 45268.80018 53768.49626 61397.75364 1718.477813 55736.0808 5835.308813 16806.8729 55126.2309 17174.76914 37716.45188 330123.7472 94610.20777 26541.97352 36615.75134 24556.97607 3992.907842 183570.6903 1206.7772 1828.160033 62297.3564 10669.16807 8927.981061 259969.2439 18779.70555 27667.4299 2541.820956 9181.916978 8036.952736 53632773.73 31536278.24 67519509.62 CHEBI:25255 C2H6O3S COS(=O)(=O)C InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3 Methanesulfonic acid, methyl ester Organosulfonic acid esters 280.56 865.7 17429.82109 284590.9485 1645.587255 98017.25782 756.9209981 2139.613316 6452.989274 9630982.668 25763.75015 393.2735415 50775.66156 504750.9062 4557.569782 21336.89745 5434.274733 13225.06413 3520999.836 91634.76852 301326.8517 4002.127483 24919.91453 11860.73921 60187.01916 1886.958265 1261381.144 1173.171483 10114.22094 118.5855487 1314056.305 7003.193893 10871.40625 6664.921006 363174700 194122997.3 267083070.7 CHEBI:167073 C6H8S CC1=CC=C(S1)C InChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 Thiophene, 2,5-dimethyl- 2,5-disubstituted thiophenes 289.08 872.7 104644354.3 23256026.14 16754585.16 23955307.79 28356288.85 142593627.7 29536037.22 21896027.2 16606912.53 40517672.82 33694475.86 87389923.95 186628216.3 62572311.56 61046086.92 53768877.93 43484184.72 29557644.21 84030315.65 22578496.3 8038701.521 51965639.78 56393939.29 339116145.1 15296585.08 51465499.06 38836715.91 95448998.74 15043836.9 38693294.09 69256555.14 30460547.25 115365.6113 350617.625 850769.9673 CHEBI:89511 C6H8S CC1=CSC=C1C InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3 3,4-Dimethylthiophene Heteroaromatic compounds 295.21 880.3 80245378.57 29239681.88 62777630.9 24901361.73 62656138.13 92103927 93118517.04 88031373.19 38098690.58 156065296.9 198743578.2 136727070.9 134663273.5 84488808.32 88481706.17 179779648.3 179317577.3 32750763.09 99918372.03 92336643.97 7837491.066 14535489.48 42061150.25 184682214.1 67086806.31 240041940.3 104564453.8 174060291.8 52913131.45 117764526.9 153420929.4 59841169.53 786516.0011 0 0 C6H6S C=CC1=CC=CS1 InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2 Thiophene, 2-ethenyl- Heteroaromatic compounds 304.06 893.2 19159.34056 19475.81483 129144.2546 59944.89179 43832.32448 29916.2837 26349.95142 82481.5566 73223.51371 5520.690019 51817.47826 17622.71 16556.81317 15680.82058 57286.09243 21922.51101 2573.943623 10728.07863 5210.93808 112283.1859 120251.2311 48287.59687 59077.31297 42847.00306 8372.614771 9671.95007 8193.831519 12814.40402 8359.938556 28890.89358 6883.133501 33547.59532 2286259810 1138361739 1695449899 C6H8S CC1=CC(=CS1)C InChI=1S/C6H8S/c1-5-3-6(2)7-4-5/h3-4H,1-2H3 Thiophene, 2,4-dimethyl- Heteroaromatic compounds 315.18 907 45139486895 40094877091 51882189804 46498225075 33735858527 27461994984 29086365913 50236917809 72300910553 1.08E+11 47570093704 1.19E+11 54593228904 42292114025 35245233889 42544394557 48332231148 24301327150 69112693450 73938263050 10462101150 22086521793 6892704349 98024375384 1.10E+11 1.02E+11 30446128921 20896308322 32987987906 1.17E+11 18129673582 34176009486 3165109988 797594456.2 1495547132 CHEBI:143912 C7H12O CCCCC=CC=O InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+ Heptenal<2E-> Medium-chain aldehydes 355.11 957.2 141825412.4 278910037.8 982425645.6 1572221729 272630947.6 203948200.3 479591509.6 1528923570 966583910 314831678.5 219786260.9 39949506.64 101626644.2 43140394.34 556075332.4 329219854.8 253498471.9 54430591.98 65957728.51 155743888.5 423204748.7 26094459.61 12107897.88 72243990.28 674166924.1 159674268.3 3375824649 267742878.1 563968020.3 157692842.5 84873993.96 408234859.7 3154262395 772156598.8 466118408.5 CHEBI:4614 C2H6S3 CSSSC InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3 Dimethyl trisulfide Organic trisulfides 368.01 975.9 80200249.67 1160743714 441552628.1 1115993373 874278939.5 363479270.8 112475960.9 123069137.6 73705075 3819939.147 2605688.606 8789306.831 12789466.57 951787284.7 2744751.008 302104.412 623880.7951 3278482737 452485325.6 77444408.74 5198754266 26121173492 94071204248 917403.4922 58594055.27 1598041.217 11435825.82 23624155.67 18811838.07 679121276.6 277593762.7 20442021227 3.03E+11 1.96E+11 2.19E+11 Cyclotetrasiloxane, octamethyl- 374.45 982.3 14473153.35 34702429.56 80918911.53 30257231.17 16376115.25 16274736.08 86937987.64 36197918.35 65322853.58 34721208.55 101698605 38711247.82 10137617.75 44231722.15 9854276.296 43214487.21 37862784.26 70888070.26 17734911.59 27015879.24 82588790.28 11866560.12 105591897.4 7692152.839 659111.5216 82370849.57 99945512.19 31966435.65 30005431.25 60819826.47 28546714.12 45357294.72 69635917.51 203061007.5 46212121.28 CHEBI:173378 C6H8O2 CC1C=C(C(=O)O1)C InChI=1S/C6H8O2/c1-4-3-5(2)8-6(4)7/h3,5H,1-2H3 2-Furanone, 2,5-dihydro-3,5-dimethyl Butenolides 386.23 997.5 27822666.86 69416155.86 274047757.7 67001151.84 584267911.3 92645660.35 62974941.22 315645765.6 56974847.61 198101528.4 197684541.6 54714629.35 90641116.12 97027.26195 102659794.9 67961023.75 414166155.5 16127675.78 63905388.76 458866541.8 9305210.217 7844920.583 6052763.88 111944712.2 857407967.4 1093985013 793772585.9 241834783 238806567.2 17926797.02 46211404.73 1192463.649 0 10.49124204 19.63553838 CHEBI:87611 C5H4OS C1=CSC=C1C=O InChI=1S/C5H4OS/c6-3-5-1-2-7-4-5/h1-4H 3-Thiophenecarboxaldehyde Aryl-aldehydes 389.96 1002.7 136319.6965 199124.0457 79432.20927 129414.0538 326096.5528 175594.5326 295732.7399 245007.6601 254339.8607 56180.85858 7235.786845 325543.0497 213478.661 96017.38522 338026.4058 65615.82503 9738.242333 183676.0969 194484.0724 1100308.999 14143173.63 2137112.423 2476150.567 208245.5412 492858.4116 20921.36856 11001.19658 160298.5973 16828.73063 224192.7698 65426.3196 94511.08691 544495370.4 1304947749 330301363.1 CHEBI:61748 C8H14O CCCCCC=CC=O InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+ Octen-1-al<2E-> Medium-chain aldehydes 428.77 1059 10997832.82 26845179.97 99014498.8 75158939.8 110739822.1 25692514.88 80137373.74 71670247.25 21870203.84 17026519.07 19347712.55 8109462.352 8941727.307 4064443.369 44287938.02 15414484.37 22873826.43 13172824.17 5837865.056 18639222.68 91227262.61 4023815.813 13582207.93 2158913.6 7705959.998 18580595.28 200767753.6 25600001.7 22706616.69 63316424.86 6032580.193 26303463 453152393.8 103006228.8 60200722.43 CHEBI:74357 C2H6O2S2 CSS(=O)(=O)C InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3 S-Methyl methanethiosulphonate Sulfonyls 432.43 1063.6 139329.8226 1564335.451 322076.0098 3080848.771 629678.8038 626056.3814 919640.4733 228870.901 22809.79275 284831.4415 18000.73013 240580.0844 35719.79063 4738909.37 13731.08963 30233.46275 32584.50518 53414.79193 7634073.565 11543152.38 28082.32491 38331247.65 30521266.21 4723.897355 6568349.276 14863.58411 1895826.125 1076689.994 1218593.897 113.9543299 163591.7501 32893.5722 1236572247 2931986927 966161360.9 CHEBI:142616 C8H16O CCCCCC=CCO InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+ 2-Octen-1-ol, (E)- Fatty alcohols 434.57 1066.7 14057764.21 245921514.9 2261214947 184287766.8 65543510.88 2938249.221 464893288.2 564820938.8 1091916840 15515183.16 59717625.39 3132431.327 0 1573.19664 228497933.6 80411303.09 49517600.28 8405068.812 214988.0441 20995633.99 107109595.4 1902410.552 59599.07186 1115148.323 266542906.7 6769820.86 1482786214 20063680.87 58343709.17 365677122.2 7126614.302 134239547.4 959877515.5 78171761.63 34829528.92 CHEBI:4488 C6H10S2 C=CCSSCC=C InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2 Diallyl disulphide Allyl sulfur compounds 446.92 1084.4 2174.962631 8094.481269 63016.5545 83126.68203 1845.893091 24676.53124 2725.65707 17545.24141 17920.99754 531.6081024 310.1611695 19940.48268 3157.051024 14111.48916 4678.507259 3410.186543 2945.029751 129141.4686 155922.4831 1590.270629 31295064.58 1772469.342 9453710.135 42987.84177 15945.00044 3100.947331 2576.533508 5466.173365 5543.842729 4307.053358 4437.6203 23726.95979 26266509577 16936572247 82001842032 CHEBI:179842 C6H6OS CC1=CC=C(S1)C=O InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3 5-Methyl-2-thiophenecarboxaldehyde 2,5-disubstituted thiophenes 449.59 1088.2 73996347.91 85537198.22 101459153.5 91419761.09 51231267.46 27287514.14 60460890.69 99323363.08 131914374.7 160761359.9 38707800.72 125110926.1 64847419.13 61737977.49 46672600.51 37042510.75 68715646.35 51944258.58 135439456.7 107495871.7 21513814.22 41476454.58 19387598.07 74843641.58 135848712.1 109474839 49200592.27 49638043.27 76007471.08 227677865.8 36876074.31 50960430.45 159084006.2 76596022.03 78520401.56 C2H4S3 C1SCSS1 InChI=1S/C2H4S3/c1-3-2-5-4-1/h1-2H2 1,2,4-Trithiolane Trithiolanes 462.49 1107.4 2034.880452 53392.3476 252266.8612 24448.24715 51461.13018 4967.566287 486.2999466 294.2540116 265.0527243 2348.754753 166.1663606 1598.52743 9690.311825 33735.74071 360712.8173 27.99311891 1608.85603 107823.3456 71709.96111 854334.4624 35077420.07 14106961.16 85615623.14 6.570561374 191819.3628 58.70113265 102.4039486 46414.87522 22050.42916 89493.63504 2355.201436 1573246.455 1423217762 4767274270 1488219958 CHEBI:45758 C6H14S2 CCCSSCCC InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3 Disulfide, dipropyl Dialkyldisulfides 466.06 1113.1 2194340840 607923804.6 500338547.7 2073923424 1695660150 2118807149 2817380144 870534913.2 1060564614 16327269911 22680910756 15569770780 6597403437 9230914129 16322181490 18956912360 21148589020 4075167111 33077087359 18158995998 218894134.4 156368503 172172138.6 10959455707 4973578653 10666684343 4638423297 4945610843 10366052535 1129200756 3200442226 713604467.4 12044376.9 7355158.29 2835318.583 C6H10S2 CCC(=S)SC=CC InChI=1S/C6H10S2/c1-3-5-8-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+ Prop-1-enyl dithiopropanonate Dithiocarboxylic acid esters 498.36 1163.9 1051436.756 2631403.298 8929806.459 3376704.398 24356963.87 16403727.36 23286756.75 13827224.55 1159361.875 28431498.15 36599918.18 87239354.68 19963808.59 9709369.882 189339746.5 198180407.4 114806820.5 19903276.85 3293328.881 109050191.8 15531651.05 529914.2856 1156441.174 16280953.3 65688854.88 143665710.5 25181832.23 62908054.11 41909342.46 35205257.72 96404641.33 2855376.208 51120.3963 467335.8106 584.8860633 C7H10S CCCC1=CC=CS1 InChI=1S/C7H10S/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3 Thiophene, 2-propyl- Heteroaromatic compounds 509.32 1181 31.61125493 3094.728206 125.3664437 8769.382742 10896.45438 862.0672304 34097.03752 4680.483708 752.3090787 25917.59447 107.4391627 11181.4779 5402.867438 1277.79841 21257.09032 955.0480155 23825.36678 14324.14239 42699.06066 599192.4257 7.623930855 24.40478415 519.9376926 38370.7314 226579.4028 41906.37871 1680.323543 2692.103565 26890.99838 195420.269 869.0490989 17.99190135 662853925.6 1400350417 191972960.5 C6H8S2 C=CC1CC=CSS1 InChI=1S/C6H8S2/c1-2-6-4-3-5-7-8-6/h2-3,5-6H,1,4H2 3-Vinyl-1,2-dithiacyclohex-5-ene Organic disulfides 538.79 1229.7 35058661.07 1021397164 691125345.3 676946025 2218030906 159175527 303959486.1 253467660.5 98653832.78 5581460.631 35539438.29 103079942.4 21886414.56 581540539.6 111952331.5 6517977.022 5355653.257 966275127.8 653435138.7 523263389.1 3802558676 4793693515 14972695003 3865323.655 178459478.4 131291913.5 487147706.1 27463067.61 170946796.5 816236140.7 714296998.4 7732171125 5.27E+12 5.18E+12 3.67E+12 C14H22 CC(C)(C)C1=CC=C(C=C1)C(C)(C)C InChI=1S/C14H22/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h7-10H,1-6H3 Benzene, 1,3-bis(1,1-dimethylethyl)- Phenylpropanes 552.78 1253.5 1267271.103 318096.1947 578154.4259 249041.0082 144548.3646 371772.4104 262335.4359 105864.5733 18881.57774 91794.50952 439252.0235 28095696.59 908177.2129 988826.6782 121420.1221 2482300.923 162193.4589 457259.9417 564624.9185 876629.235 74365.6528 160153.1845 115278.031 158045.0851 116329.8431 302378.1713 80907.59772 20653906.03 90222.53967 1780145.059 736959.4092 365176.0516 4395.159939 63920.86245 43045.15328 CHEBI:29019 C9H18O2 CCCCCCCCC(=O)O InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) Nonanoic acid Medium-chain fatty acids 555.85 1258.8 10635775.68 9520469.484 19826900.1 7989490.582 13612585.39 43890639.43 6984885.87 10113551.09 6643225.952 18846797.8 13621089.37 15006610.49 38001303.52 6938009.24 6714333.17 8014636.091 26307655.22 13751993.42 7837470.388 5324293.591 7790185.841 28199406.95 23864036.17 109845918.4 1522388.514 173542588.5 6162466.804 10432653.02 2574084.442 3800570.354 6025242.585 3793515.414 16305253.02 5646456.322 6324060.661 CHEBI:133455 C10H18O CCCCCCCC=CC=O InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+ Decenal<2E-> Medium-chain aldehydes 558.85 1263.9 18512401.54 129330662.5 580255616.9 62760433.44 54710292.07 3925683.222 283349085.2 386146949.3 289325145.9 11672582.48 27275144.89 3683108.469 607360.0772 18538045.42 120174343.6 39614804.14 19739274.5 39668586.85 27396386.81 32318427.12 105028741.6 671729.6626 1416761.668 4187400.692 68539471.6 1341101.845 219315993.3 11356810.71 111224138.9 89733258.74 17716829.35 122480949.9 4057379132 8032878448 3178082731 C6H4O2S C1=C(SC(=C1)C=O)C=O InChI=1S/C6H4O2S/c7-3-5-1-2-6(4-8)9-5/h1-4H 2,5-Thiophenedicarboxaldehyde 2,5-disubstituted thiophenes 572.91 1287.7 162319.4066 334421.401 283467.2142 279307.0754 249238.7828 385713.8824 415392.7461 1069129.984 333669.8464 796171.4703 322913.903 146371.7453 631487.228 214980.7382 808025.3767 300933.47 208088.1142 132032.893 308888.8789 1002840.463 7277873.037 14261884.07 12419994.7 714042.4863 188250.7189 341067.2298 337417.2738 308726.6283 279870.0795 245244.7079 185212.2888 208555.641 1101909848 875986441.6 397784704.8 CHEBI:78492 C6H10S3 C=CCSSSCC=C InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2 Trisulfide, di-2-propenyl Organic trisulfides 586.14 1313.1 2556609.965 1349983.319 8249728.679 1598842.452 6692794.771 967040.3994 1226532.22 1212119.76 5428651.641 1360593.101 6596800.303 24293361.45 7178925.831 3170576.365 40957472.36 6004526.339 16411101.89 2405331.478 33219154.96 2880984.023 29200103.87 2864999.914 9541545.996 2788756.426 6181698.409 13597711.82 16997455.57 5796356.343 989466.6633 8657192.064 4431020.582 7079078.244 8190982656 2.38E+11 1.26E+11 CHEBI:149547 C10H16O CCCCCC=CC=CC=O InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+ Decadienal<2E,4E-> Medium-chain aldehydes 591.82 1321.3 2785144.596 11066713.18 42399325.12 15592900.99 13921652.02 2008849.113 34428223.8 43709954.04 27440025.78 2206425.181 7945198.341 2455381.645 479151.9073 4587653.284 24222851.54 9407832.794 7054715.41 5212880.008 2150951.169 6295281.532 51894452.91 2812367.721 2526019.499 1880566.558 10299695.8 2871059.865 78945854.26 2447296.707 21146495.82 11670996.97 4561992.111 10090177.67 458570730 1695845521 545471075.4 CHEBI:173865 C6H14S3 CCCSSSCCC InChI=1S/C6H14S3/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3 Trisulfide, dipropyl Organic trisulfides 601.65 1339.3 1451917649 1681117625 1573401195 2890855993 3687177706 1421958285 8715835046 3739929485 3464014662 4251860838 4726722183 5505646836 3737361019 5337387045 9003448129 11751454257 11176698622 6020598118 13129722252 10051404927 1011216924 315464841.8 725683755 4466077789 4907020966 6633498212 6587168443 5080583770 5474298931 1696001309 2071332954 1254058780 813667752.7 2263930919 4711327452 C6H12S3 CCC1SC(SS1)CC InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3 1,2,4-Trithiolane, 3,5-diethyl- Trithiolanes 611.98 1358.1 72800716.35 164592492.3 418733798.3 212755860.4 448252965.2 49563219.45 907649971 218992150.4 254922084.5 154870467.8 777365325.7 246730004.9 114167912.9 104572265.1 1247999796 942755856.1 1417502871 188821687.4 127075181.7 680731934.2 250252650.1 28174083.67 78601385.42 245036882.8 863840356.1 2202897487 1293735440 890661616.5 487909159.6 485286358.5 671072694.4 145076281.2 1743.921825 0 3194.362307 CHEBI:133741 C12H22O CCCCCCCCCC=CC=O InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+ 2-Dodecenal, (E)- Medium-chain aldehydes 616.6 1366.5 1568844.68 10936012.93 44738754.71 39574743.2 18470299.48 260124.6274 15364882.63 62737385.32 10361483.14 563401.0499 860717.7294 17751.16361 981299.43 1156330.577 6537094.202 2600195.197 365545.629 1310323.508 598928.8967 844966.7994 11311647.48 362161.5411 885887.8072 209686.273 608343.6785 322343.8938 20061145.41 414087.0954 3920762.718 5173420.926 849702.1082 19924956.72 116454050.4 245211951.2 102037278 C7H6S2 CC1=CC2=C(S1)C=CS2 InChI=1S/C7H6S2/c1-5-4-7-6(9-5)2-3-8-7/h2-4H,1H3 Thieno[2,3-b]thiophene,2-methyl- Thienothiophenes 653.5 1435.9 1850534.693 474537.4068 631751.3157 348917.3932 338310.2783 36116.92775 236153.2069 539203.7908 365730.6138 3973.323246 117571.0095 2057.548275 464.3920844 13415.73 184376.8602 6112.949948 12448.48588 132935.7663 27204.65416 423.8971285 157811.0829 8906.390223 9450.88963 26462.01041 7116.752613 99006.44868 111833.7821 62111.75079 22841.83748 2093277.677 197664.5922 3219034.935 1133297413 1738229541 172174375.9 C11H18O2 CCCCCCC1C(=O)C=C(O1)C InChI=1S/C11H18O2/c1-3-4-5-6-7-11-10(12)8-9(2)13-11/h8,11H,3-7H2,1-2H3 3(2H)-Furanone, 2-hexyl-5-methyl- Furanones 656.73 1442.1 1536107.453 1835794.536 1507491.715 2587292.663 1086547.526 40077.13751 71352809.74 131544490.7 477535182.6 75188212.56 41335037.03 215278313.5 14481934150 128946981.2 1079913.468 30745299.5 564519412.5 1137326291 685984886 50752595.96 10664053209 6471583374 889739407.9 1340876.707 111409.8301 2140464719 584795.7184 4793818.836 959275.6913 355865.633 2692410.046 9702638.487 181817.4269 1438527.88 1700152.302 CHEBI:77928 C13H26O CCCCCCCCCCCC(=O)C InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3 2-Tridecanone Ketones 684.02 1494.9 542890.2038 2861660.84 1108180.369 2865695.971 1252525.998 895816.933 6348601.025 10627065.48 6535553550 57545841.89 16377389.83 5876994.099 19013210.24 792324.9761 3073526.315 1478768.814 500923972 30017301.63 2759653.623 619646.2809 44075830.04 20335957.05 1693700.799 2261462.067 2844675.578 1114097731 102895966.6 21946406.29 13593630.52 500965.6177 5189994.129 452944.8094 1503.294805 110963.5726 54339.63549 CHEBI:174067 C13H22O2 CCCCCCCCC1C(=O)C=C(O1)C InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3 3(2H)-Furanone, 5-methyl-2-octyl- Furanones 758.24 1649.7 16444597.1 79565357.85 120053352.7 74483072.92 31205509.7 9614807.414 267577572 115444866.4 235613876.1 251034320.6 205327999.6 180413270.7 1052311453 243822449.5 30815868.71 48983452.27 2434873264 440607241.5 465214083.6 145910200.8 71196087.33 2032194639 231241410.7 87995291.29 22157646.5 49391878700 10784099.22 123425379.8 22337867.79 24205.65031 28330174.92 8259143.992 191526.6801 492239.3639 21976.74676 C17H34 CCCCCCCCC=CCCCCCCC InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h15,17H,3-14,16H2,1-2H3 8-Heptadecene Unsaturated aliphatic hydrocarbons 772.39 1680.6 4775363.792 4686052.53 116985657.1 4073547.634 5467184.894 6228134.91 4706167.166 3176353.937 10710126.73 14091897.82 16180975.5 16454843.8 4581327.139 2336672.127 1466789.954 7253524.14 3749673.576 1613999.771 1726205.76 36305014.1 1087560.899 3181878.141 1998102.278 18689218.26 8792683.995 131967732.4 19274934.97 42841228.15 4264424.679 28328082.46 32002443.22 9850955.557 13294662472 8226447738 6379205396 CHEBI:16148 C17H36 CCCCCCCCCCCCCCCCC InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3 Heptadecane, n- Alkanes 781.6 1700.6 1465238.234 2012933.289 123037563.7 840557.2741 771399.8276 2134384.35 2061559.473 5404585.083 1714954.998 626064.8254 269370.3048 5693985.443 604192.2954 424961.2004 1349184.6 184413.1154 413914.0614 168973.6444 1010982.137 505331.5006 372125.6315 551605.3576 951619.2781 594888.9986 252795.0676 360409.2028 1481598.038 23219134.37 153595.028 1771452.29 810914.8686 868046.5311 8488306337 8178866370 3042263906 C16H18 CC1=CC(=C(C=C1)C)C2=C(C=CC(=C2)C)C InChI=1S/C16H18/c1-11-5-7-13(3)15(9-11)16-10-12(2)6-8-14(16)4/h5-10H,1-4H3 1,1'-Biphenyl, 2,2',5,5'-tetramethyl- Biphenyls and derivatives 789.46 1718.6 47799128.11 70160789.83 172162464.2 101597497.2 80458102.69 37620573.43 106839678.4 106333729.7 101326232.4 121928484.4 64453358.91 74392528.03 47942332.66 113106810.8 28625793.37 81806454.15 56747699.85 59075267.89 73722020.49 88981468.83 32783777.45 40771592.88 45482011.91 46693613.37 67362643.1 128639173.7 109897394.8 113306660.2 122098570 94200148.01 89703256.44 46215255.91 32957547 20640850.04 18540653.01 C18H36 CCCCCCCCCCCCC=CCCCC InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h9,11H,3-8,10,12-18H2,1-2H3/b11-9+ 5-Octadecene, (E)- Unsaturated aliphatic hydrocarbons 857.14 1877 15006.6206 9462.367891 1132767.997 2046.326891 13626.13861 11702.53853 17116.89253 134605.3834 25796.48032 61469.22983 1234.741156 36554.04978 7422.195552 13530.2992 39579.47551 22023.23496 64150.94352 3687.238539 4104.375406 53849.61447 4825.663921 521.8381155 16221.84715 14144.22593 30519.3113 109301.8627 23252.5294 1273.06094 20909.68555 30265.67667 8517.061708 40351.40866 204386103.9 228974241 80821517.6 CHEBI:32927 C19H40 CCCCCCCCCCCCCCCCCCC InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 Nonadecane Alkanes 866.84 1900.3 8061929.504 7841921.393 16032596.97 2099101.413 20586895.76 6240055.371 9513563.093 5271628.571 816475.0956 859320.3553 1635181.656 506660.7978 2314150.626 1600002.037 2571089.568 2271509.094 1732342.406 1606824.762 452916.2953 434460.3395 378004.4338 478772.2047 5184045.44 1562737.943 214217.2333 1231543.309 2160430.98 132498.9144 151830.9167 1800271.037 744031.2653 11025824.96 165988481.9 416719659 73258822.18 CHEBI:69187 C17H34O2 CCCCCCCCCCCCCCCC(=O)OC InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3 Hexadecanoic acid methyl ester, n- Fatty acid methyl esters 876.21 1924.1 116184115.4 286463256.7 1832511248 9085018.452 267130863.1 19962404.75 779267003.7 65924628.08 56681444.93 168670569.9 230061409.2 72316825.07 60267299.75 10808906.98 717873243.6 538950552.4 117384148.8 113930148.1 70146522.51 335940087.2 15719101.66 52805908.43 169295944.1 80828268.39 46813937.91 416423146.2 123504282.4 73359994.72 39223281.4 301976818.5 93936717.71 404274580.9 1374273519 15259043065 5164891062 C20H30O4 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C20H30O4/c1-3-5-7-8-9-12-16-24-20(22)18-14-11-10-13-17(18)19(21)23-15-6-4-2/h10-11,13-14H,3-9,12,15-16H2,1-2H3 1,2-Benzenedicarboxylic acid, butyl octyl ester Benzoic acid esters 890.24 1959.4 1669082.145 2182411.953 2373462.11 3068136.993 789573.7158 5550858.665 893969.2867 2704766.811 2022113.361 6316732.553 1570927.765 3960030.369 2024382.746 5135814.321 3650987.065 4908666.534 1414450.25 2756905.448 2886317.002 898180.3264 1119763.074 4823294.499 1674235.285 2478603.118 1405363.827 3745189.122 7473455.581 1466369.466 14968924.17 1661803.034 3771084.752 2925062.068 1864507.19 3643729.889 751967.1713 CHEBI:143581 C19H34O2 CCCCCC=CCC=CCCCCCCCC(=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7+,11-10+ 9,12-Octadecadienoic acid, methyl ester, (E,E)- Lineolic acids and derivatives 942.05 2094.5 33779633.69 64180332.82 259738928.4 13731280.45 101295335.6 14065773.42 193303825.4 20242358.77 18695741.34 79656865.05 73972703.89 55421457.56 29718667.88 11560204.94 351103001.6 170559717.3 56448950.03 32318280.19 88805058.8 61610451.02 655487.9499 5979898.391 18160725.8 44754951.44 40547774.3 544995069.3 58485967.72 28802496.2 27810635.12 70756461.44 12474444.18 95548137.74 49229305.95 56331401.06 196965384.9 CHEBI:29385 S8 S1SSSSSSS1 InChI=1S/S8/c1-2-4-6-8-7-5-3-1 Cyclic octaatomic sulfur Other non-metal sulfides 948.42 2111.7 5873424.985 2260677.914 5653043.684 7431719.143 12702715.77 25405093.07 2992211.475 3766235.736 1259296.679 6272195.098 10966633.62 6816233.954 5758117.697 8162510.483 43929875.81 3094837.785 8401769.777 9662453.207 14218095.58 106910163.4 3166697.627 9610515.136 7195544.213 16462819.73 22111131.32 11157047.05 3696654.435 20966888.28 10255214.36 3368823.415 8150771.113 6458225.11 1889301.746 2832097.181 1604791.374 C18H14O C1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=CC=C3)O InChI=1S/C18H14O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h1-13,19H [1,1':3',1''-Terphenyl]-2'-ol M-terphenyls 1001.05 2255.4 50212822.29 32351913.57 20659460.08 20838565.13 23568964.83 17638972.09 25273640.02 13683474.91 25938411.91 29109822.95 35155617.93 31078537.39 24055053.27 49337211.91 8739902.986 33362006.73 18842880.76 16905405.89 24241064.81 5126832.651 16385519.27 38659479.83 34378723.16 19286196.55 11251579.96 20668387.88 19422610.11 31474377.74 13374370.61 29522492.56 28846847.77 21570360.67 18755228.17 21379792.94 23096360.37 CHEBI:32934 C23H48 CCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3 Tricosane Alkanes 1017.98 2302.1 181034011.2 133941074.8 107307296 89807845.86 372077345.2 98606973.23 142421601 77263759.91 29328356.62 144825895.2 154870773.3 243827952.1 305484166.7 219850028.8 177443539.5 131469688.6 116016606 115545014 219617178.4 157291515.6 22863657 149081571.5 63932273.98 51173431.48 149032522.8 59838923.19 75050525.9 48597952.5 62683129.54 86011739.31 113534332.6 113540618.6 131454808.2 196903234.3 26274459.77 C18H12O2 C1=CC=C(C=C1)C2=CC(=O)C(=CC2=O)C3=CC=CC=C3 InChI=1S/C18H12O2/c19-17-12-16(14-9-5-2-6-10-14)18(20)11-15(17)13-7-3-1-4-8-13/h1-12H 2,5-Cyclohexadiene-1,4-dione, 2,5-diphenyl- P-benzoquinones 1059.33 2397.3 0 84667177.34 26529126 37705.1575 720854.1487 12067606.23 6520682.799 1884262.536 4178252.269 0 10320275.58 98366935.87 26636133.57 16167363.59 135012.583 7183460.28 1014729.178 35572.51686 2436201.469 0 14525346.09 14158676.56 124183485.2 18473892.46 1399.162733 8094849.531 17714994.07 2160041.916 27327.99197 22600100.9 1128247.8 10036965.67 755725.995 0 0 C4H8S2 CC=CSSC InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3+ Disulfide, methyl 1-propenyl Organic disulfides RI:939-946 9704057.795 17533425.75 19641678.68 28433700.42 34753138.8 23404374.99 16027434.36 12246857.19 9324035.224 5691336.686 4343225.505 5185840.122 9240322.683 38076871.22 4701305.103 1871713.878 3279378.949 52549398.25 29963264.4 14480016.36 61097009.82 108863175.5 208158912.1 2309876.379 12015628.91 4875923.069 10850855.23 11893080.14 13035091.17 19729381.94 37061026.95 80543104.56 27337041.12 16518981.93 17672561.27 CHEBI:4614 C2H6S3 CSSSC InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3 Dimethyl trisulfide Organic trisulfides RI:972-978 47083756.29 283841782.7 229524946 311251641.4 330703510.3 146638568.1 64622852.74 54530974.78 37119670.1 7076844.515 2995596.681 9223888.393 13557077.89 268058564.8 5683697.224 950816.7943 1438729.208 624709248.7 178758588.8 57161780.72 1151628263 4553327420 11862056991 2012699.376 29563383.46 3652073.052 18551125.94 18645248.98 19149569.62 209930640.1 91053526.42 2279942170 31715961940 28901736564 35756141540 C6H10S2 CCC(=S)SC=CC InChI=1S/C6H10S2/c1-3-5-8-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+ Prop-1-enyl dithiopropanonate Dithiocarboxylic acid esters RI:1163-1167 1766585.277 1670326.841 2865621.195 1406527.53 7503017.02 11723582.48 7299016.037 3902252.747 2694319.307 11998878.91 10672510.26 34169578.32 5251787.524 7564002.527 31834976 18256143.69 13533853.4 8306784.672 6239739.986 13602512.79 5246948.664 1617755.082 2250454.852 6536350.251 15580891.75 22873350.67 7453276.958 14944189.1 12513576.76 7355821.149 13366292.35 2679491.628 877081.1588 668635.4022 185287.5899 C16H18 CC1=CC(=C(C=C1)C)C2=C(C=CC(=C2)C)C InChI=1S/C16H18/c1-11-5-7-13(3)15(9-11)16-10-12(2)6-8-14(16)4/h5-10H,1-4H3 1,1'-Biphenyl, 2,2',5,5'-tetramethyl- Biphenyls and derivatives RI:1717-1722 11379170.57 15914045.63 32555289.41 23018258.27 15419231.67 9255424.768 19334429.2 21185708.52 16276056.47 21588137.26 13306125.3 13277399.68 9924116.828 16035489.21 6892931.816 13969142.04 14077542.3 13156018.58 13096646.49 13897960.66 7547399.214 9352859.065 9760406.348 9720620.424 11760826.28 21957258.22 19878322.6 17396792.65 20641566.92 19666987.7 14048197.58 10640736.6 9090621.934 6035283.651 3805946.546 CHEBI:17169 C7H6O C1=CC=C(C=C1)C=O InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H Benzaldehyde Benzoyl derivatives RI:964-968 18067104.06 19571335.15 34784975.49 45130695.06 21213969.2 22083971.12 24735904.06 43105363.87 25536059.16 18198349.38 20315833.95 9794620.299 19765349.96 10348264.09 25873612.96 38124200.65 15961840.09 15668249.07 11016220.49 16953300.95 31894830.71 15525135.32 20696497.38 19589003.73 16259636.93 10827853.13 41138098.4 15709244.36 25110346.79 27043354.98 13142804.83 23742112.59 76795750.88 102344965.1 73287494.79 C2H4S3 C1SCSS1 InChI=1S/C2H4S3/c1-3-2-5-4-1/h1-2H2 1,2,4-Trithiolane Trithiolanes RI:1106-1112 449195.6909 878542.2652 896324.2596 1141915.167 718141.9833 686492.9078 1130360.725 1108445.53 942569.7444 519555.1593 674131.2606 823485.0654 988251.7522 1006144.013 2264357.747 606251.7091 729203.4854 977573.7215 1333333.542 2200865.914 6928613.774 5329278.716 10266161.04 532974.9074 840142.4533 419594.0215 794420.2837 710612.0752 829846.6117 764949.9886 476050.011 1328519.535 757578475.9 1762851887 1809874760