Mrv1572004261606282D 76 75 0 0 1 0 999 V2000 19.3875 -10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8500 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8000 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6750 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6250 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0875 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0375 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9125 10.7171 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 21.8625 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3250 10.0026 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 22.2750 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1500 10.0026 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 23.1000 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5625 9.2881 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 23.5125 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3875 9.2881 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 23.1000 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8000 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1000 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3875 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2750 -5.7158 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 21.8625 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8000 7.1447 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 21.0375 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3875 6.4302 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 20.6250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8000 5.7158 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 21.0375 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3875 5.0013 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 20.6250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8000 4.2868 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 21.0375 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6250 4.2868 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 20.6250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0375 3.5724 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 21.0375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6250 1.4289 0.0000 C 0 0 2 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 21.0375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1500 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8625 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8000 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3875 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0375 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8625 -7.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5625 10.7171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5125 -9.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1500 8.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2750 -7.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6250 8.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3375 -6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5625 7.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8625 -6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2750 -4.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8000 -4.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8625 -3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2125 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 2 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 1 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 27 1 0 0 0 0 29 26 2 0 0 0 0 30 28 1 0 0 0 0 31 24 1 0 0 0 0 32 30 2 0 0 0 0 33 29 1 0 0 0 0 34 31 1 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 2 0 0 0 0 42 39 1 0 0 0 0 43 40 1 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 54 52 1 0 0 0 0 54 53 1 0 0 0 0 55 49 1 0 0 0 0 56 50 1 0 0 0 0 57 51 1 0 0 0 0 58 55 2 0 0 0 0 59 56 2 0 0 0 0 60 57 2 0 0 0 0 61 52 1 0 0 0 0 61 55 1 0 0 0 0 62 53 1 0 0 0 0 62 56 1 0 0 0 0 54 63 1 6 0 0 0 63 57 1 0 0 0 0 64 16 1 0 0 0 0 65 17 1 0 0 0 0 66 19 1 0 0 0 0 67 20 1 0 0 0 0 68 25 1 0 0 0 0 69 26 1 0 0 0 0 70 27 1 0 0 0 0 71 29 1 0 0 0 0 72 30 1 0 0 0 0 73 32 1 0 0 0 0 74 38 1 0 0 0 0 75 41 1 0 0 0 0 54 76 1 6 0 0 0 M END > CHEM035899 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-27,29-30,32,38,41,54H,4-15,18,21-24,28,31,33-37,39-40,42-53H2,1-3H3/b19-16+,20-17+,27-25+,29-26+,32-30+,41-38+/t54-/m1/s1 > NIQCHCDUIPSWDJ-DYAOZYESSA-N > C57H98O6 > 879.405 > 878.736340876 > 3 > 161 > 113.10389898415087 > 0 > 0 > 0 > 0 > (2R)-3-(hexadecanoyloxy)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 10.71 > 19.420029734333333 > -8.02 > 0 > 0 > 0 > -6.565907583667802 > 78.9 > 275.59590000000003 > 50 > 0 > 8.36e-06 g/l > (2R)-3-(hexadecanoyloxy)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 0 > TG(16:0/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6] $$$$