Mrv1572004261608552D 71 70 0 0 1 0 999 V2000 15.9032 -3.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 1.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6731 -3.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 1.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3147 -2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 2.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0847 -3.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 3.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7263 -2.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5979 -1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2396 -1.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 4.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1112 -0.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 4.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3413 -0.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 4.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2130 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 3.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4430 0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8014 0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 3.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0315 0.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3899 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6199 0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4916 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7217 1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0801 0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3101 1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 -0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6685 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2524 0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8986 1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -0.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9472 1.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8454 0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0755 0.5663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2570 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6639 0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1772 1.6776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3853 -0.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5356 1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4870 0.7886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4339 0.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1864 -2.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 3.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2130 -4.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 2.9371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8280 -1.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 5.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0095 -1.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 3.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6997 -0.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4824 5.0115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8546 1.0108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 3.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9297 -0.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9032 1.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6373 2.2703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9783 -0.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 2.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1332 1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2084 0.1218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1818 2.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7171 1.0849 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 2 0 0 0 0 8 6 2 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 24 1 0 0 0 0 26 23 1 0 0 0 0 27 25 1 0 0 0 0 28 26 2 0 0 0 0 29 27 2 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 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 2 0 0 0 0 36 34 1 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 6 0 0 0 50 45 1 0 0 0 0 51 5 1 0 0 0 0 52 6 1 0 0 0 0 53 7 1 0 0 0 0 54 8 1 0 0 0 0 55 11 1 0 0 0 0 56 12 1 0 0 0 0 57 13 1 0 0 0 0 58 14 1 0 0 0 0 59 17 1 0 0 0 0 60 18 1 0 0 0 0 61 19 1 0 0 0 0 62 20 1 0 0 0 0 63 22 1 0 0 0 0 64 24 1 0 0 0 0 65 26 1 0 0 0 0 66 27 1 0 0 0 0 67 28 1 0 0 0 0 68 29 1 0 0 0 0 69 33 1 0 0 0 0 70 35 1 0 0 0 0 43 71 1 6 0 0 0 M END > CHEM037116 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)O[C@@]([H])(CO)COC(=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])C\C([H])=C(/[H])CC > InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,33,35,43,46H,3-4,9-10,15-16,21,23,25,30-32,34,36-42H2,1-2H3/b7-5+,8-6+,13-11+,14-12+,19-17+,20-18+,24-22+,28-26+,29-27+,35-33+/t43-/m0/s1 > RFINBXDIXFPFTO-MIGPRWEHSA-N > C45H68O5 > 689.034 > 688.50667529 > 3 > 118 > 83.30109850085753 > 0 > 1 > 0 > 0 > (2S)-3-hydroxy-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate > 8.41 > 12.82956386533333 > -7.43 > 0 > 0 > 0 > 14.5777840089503 > -2.9834772744851383 > 72.83 > 224.87490000000008 > 34 > 0 > 2.58e-05 g/l > (2S)-3-hydroxy-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate > 0 > DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)/0:0) $$$$