Mrv1572004261608152D 69 68 0 0 1 0 999 V2000 7.3682 -4.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8440 -2.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7737 -3.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6458 -1.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9719 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8532 -1.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3774 -2.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6550 -0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5756 -1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8624 -0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 -0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6642 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8716 0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5848 0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6734 1.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7829 1.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8808 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1885 1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2863 0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 1.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 2.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4937 1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9995 2.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2955 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 3.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5029 2.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 4.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3047 2.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 4.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5121 3.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 4.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9176 2.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 3.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 2.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6216 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 2.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 1.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 1.8282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4234 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 3.2011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 1.1418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 0.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 2.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 1.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1885 -1.1464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2587 0.7986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9719 0.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2771 -0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5756 1.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6826 2.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3866 2.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4845 0.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 1.9426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 3.2011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8900 2.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9084 1.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 4.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 5.7181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 4.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1158 1.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 3.3155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 4.2308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 2.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 2 0 0 0 0 14 12 2 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 18 2 0 0 0 0 21 19 1 0 0 0 0 22 21 1 0 0 0 0 23 20 1 0 0 0 0 24 22 2 0 0 0 0 25 23 1 0 0 0 0 26 24 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 2 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 2 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 2 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 43 41 1 0 0 0 0 43 42 1 0 0 0 0 44 39 1 0 0 0 0 45 40 1 0 0 0 0 46 41 1 0 0 0 0 47 44 2 0 0 0 0 48 45 2 0 0 0 0 49 42 1 0 0 0 0 49 44 1 0 0 0 0 43 50 1 1 0 0 0 50 45 1 0 0 0 0 51 11 1 0 0 0 0 52 12 1 0 0 0 0 53 13 1 0 0 0 0 54 14 1 0 0 0 0 55 17 1 0 0 0 0 56 18 1 0 0 0 0 57 19 1 0 0 0 0 58 20 1 0 0 0 0 59 22 1 0 0 0 0 60 24 1 0 0 0 0 61 25 1 0 0 0 0 62 27 1 0 0 0 0 63 28 1 0 0 0 0 64 30 1 0 0 0 0 65 31 1 0 0 0 0 66 33 1 0 0 0 0 67 34 1 0 0 0 0 68 36 1 0 0 0 0 43 69 1 1 0 0 0 M END > CHEM036867 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(=O)OC[C@]([H])(CO)OC(=O)CC\C([H])=C(/[H])C\C([H])=C(\[H])C\C([H])=C(/[H])C\C([H])=C(\[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C45H70O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3/b13-11+,14-12+,19-17-,20-18+,24-22+,27-25+,30-28-,33-31+,36-34+/t43-/m0/s1 > JGRJCDZHLPRXHG-HVEYQHEVSA-N > C45H70O5 > 691.05 > 690.522325354 > 3 > 120 > 85.37748095576356 > 0 > 1 > 0 > 0 > (2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (4E,7Z,10E,13Z,16E)-docosa-4,7,10,13,16-pentaenoate > 8.72 > 13.191485521999999 > -7.61 > 0 > 0 > 0 > 14.577783786925774 > -2.983477371598667 > 72.83 > 223.75830000000008 > 35 > 0 > 1.69e-05 g/l > (2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (4E,7Z,10E,13Z,16E)-docosa-4,7,10,13,16-pentaenoate > 0 > DG(20:4(5Z,8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) $$$$