Mrv1572004261606272D 76 75 0 0 1 0 999 V2000 15.8410 -12.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8326 11.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6300 7.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3811 -11.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2925 10.7306 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 17.1912 -11.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4824 10.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7101 6.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7313 -11.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9423 10.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9802 6.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5414 -11.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1322 10.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7903 6.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0815 -10.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5921 9.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0604 5.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8917 -10.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7820 9.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8705 5.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4317 -10.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2419 9.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1405 4.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1617 -9.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5119 8.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7018 -8.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9718 7.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4317 -7.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2419 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6216 -7.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7018 6.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9507 4.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3516 -7.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9718 5.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2207 3.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5414 -6.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4317 5.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0308 3.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2714 -6.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7018 4.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3009 2.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8115 -5.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1617 3.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1110 2.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5414 -4.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4317 2.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3811 1.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0815 -4.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8917 2.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1912 1.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8115 -3.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1617 1.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5414 -0.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6216 -1.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3516 -0.4949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4612 0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3516 -2.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6216 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9212 -0.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1617 -2.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8115 1.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2714 0.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0815 -1.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8917 0.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8115 -9.8495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1617 -11.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3516 -9.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3221 8.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5119 -8.9141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1617 8.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0815 -8.4463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8917 -6.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4612 -5.9518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6216 -5.6399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8115 -1.1185 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 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 26 2 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 6 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 25 1 0 0 0 0 69 26 1 0 0 0 0 70 27 1 0 0 0 0 71 28 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 6 0 0 0 M END > CHEM035895 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCC(=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/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/h16,19,25-28,31,34,40,43,56H,4-15,17-18,20-24,29-30,32-33,35-39,41-42,44-55H2,1-3H3/b19-16+,27-25+,28-26+,34-31+,43-40+/t56-/m1/s1 > PLEMSHTWEHMXGY-KKKNECLCSA-N > C59H104O6 > 909.475 > 908.783291069 > 3 > 169 > 119.62325722463352 > 0 > 0 > 0 > 0 > (2R)-3-(hexadecanoyloxy)-2-[(11E)-icos-11-enoyloxy]propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 10.87 > 20.671088721 > -8.17 > 0 > 0 > 0 > -6.56590758366778 > 78.9 > 283.6813 > 53 > 0 > 6.11e-06 g/l > (2R)-3-(hexadecanoyloxy)-2-[(11E)-icos-11-enoyloxy]propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 0 > TG(16:0/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6] $$$$