Mrv1572004261606352D 76 75 0 0 1 0 999 V2000 28.0500 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3375 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4625 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9625 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2875 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3750 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3375 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7000 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5250 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6125 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3375 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9375 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7625 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3375 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1750 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6750 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7625 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1750 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7625 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9375 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4625 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3375 -0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.7500 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5750 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5750 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5125 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5750 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5125 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5250 -4.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.1750 -5.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5125 7.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5750 7.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.9375 -3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.0000 -2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.5250 -2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.9375 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.7000 -2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.0500 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1625 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 16 2 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 22 19 1 0 0 0 0 23 20 1 0 0 0 0 24 21 2 0 0 0 0 25 22 1 0 0 0 0 26 23 1 0 0 0 0 27 25 2 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 24 1 0 0 0 0 34 31 2 0 0 0 0 35 32 1 0 0 0 0 36 33 1 0 0 0 0 37 34 1 0 0 0 0 38 35 1 0 0 0 0 39 36 1 0 0 0 0 40 37 1 0 0 0 0 41 38 1 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 45 42 1 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 48 45 1 0 0 0 0 49 46 1 0 0 0 0 50 47 1 0 0 0 0 51 48 1 0 0 0 0 52 49 1 0 0 0 0 53 50 1 0 0 0 0 56 54 1 0 0 0 0 56 55 1 0 0 0 0 57 51 1 0 0 0 0 58 52 1 0 0 0 0 59 53 1 0 0 0 0 60 57 2 0 0 0 0 61 58 2 0 0 0 0 62 59 2 0 0 0 0 63 54 1 0 0 0 0 63 57 1 0 0 0 0 64 55 1 0 0 0 0 64 58 1 0 0 0 0 56 65 1 1 0 0 0 65 59 1 0 0 0 0 66 16 1 0 0 0 0 67 19 1 0 0 0 0 68 21 1 0 0 0 0 69 24 1 0 0 0 0 70 25 1 0 0 0 0 71 27 1 0 0 0 0 72 31 1 0 0 0 0 73 34 1 0 0 0 0 74 40 1 0 0 0 0 75 43 1 0 0 0 0 56 76 1 1 0 0 0 M END > CHEM035934 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC > InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,31,34,40,43,56H,4-15,17-18,20,22-23,26,28-30,32-33,35-39,41-42,44-55H2,1-3H3/b19-16+,24-21+,27-25+,34-31+,43-40+/t56-/m1/s1 > VBUYRYWKPKRTDI-DUMCCFLRSA-N > C59H104O6 > 909.475 > 908.783291069 > 3 > 169 > 119.26010313986815 > 0 > 0 > 0 > 0 > (2R)-3-[(9E)-hexadec-9-enoyloxy]-2-(icosanoyloxy)propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 10.87 > 20.671088721 > -8.17 > 0 > 0 > 0 > -6.565907583667803 > 78.9 > 283.6813 > 53 > 0 > 6.11e-06 g/l > (2R)-3-[(9E)-hexadec-9-enoyloxy]-2-(icosanoyloxy)propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 0 > TG(16:1(9Z)/20:0/20:4(5Z,8Z,11Z,14Z))[iso6] $$$$