Mrv1572004261608202D 71 70 0 0 1 0 999 V2000 1.5908 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2684 1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2684 2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9829 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9829 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6974 4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6974 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9829 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5921 1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9829 6.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5921 2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2684 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3065 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5539 6.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3065 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5921 4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5921 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 6.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 4.0954 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 3.0197 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 2.8579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9816 2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 1.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6974 2.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2684 4.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 2.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4118 5.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 0.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2684 4.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2684 7.3954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0210 2.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5539 5.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 3.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3065 5.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 6.5704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 4.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 4.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 6.1579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 3.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 4.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 3.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 4.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 3.2704 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 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 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 6 1 0 0 0 0 52 8 1 0 0 0 0 53 11 1 0 0 0 0 54 12 1 0 0 0 0 55 13 1 0 0 0 0 56 14 1 0 0 0 0 57 17 1 0 0 0 0 58 18 1 0 0 0 0 59 19 1 0 0 0 0 60 20 1 0 0 0 0 61 22 1 0 0 0 0 62 24 1 0 0 0 0 63 25 1 0 0 0 0 64 27 1 0 0 0 0 65 28 1 0 0 0 0 66 30 1 0 0 0 0 67 31 1 0 0 0 0 68 33 1 0 0 0 0 69 34 1 0 0 0 0 70 36 1 0 0 0 0 43 71 1 1 0 0 0 M END > CHEM036925 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=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/C45H68O5/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/h6,8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-5,7,9-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3/b8-6+,13-11+,14-12+,19-17+,20-18+,24-22+,27-25+,30-28+,33-31+,36-34+/t43-/m0/s1 > STFDXSFZJYFVLD-KNRGLYJRSA-N > C45H68O5 > 689.034 > 688.50667529 > 3 > 118 > 83.93910379566267 > 0 > 1 > 0 > 0 > (2S)-1-hydroxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]propan-2-yl (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate > 8.45 > 12.82956386533333 > -7.47 > 0 > 0 > 0 > 14.577783786925774 > -2.983477371598667 > 72.83 > 224.87490000000008 > 34 > 0 > 2.34e-05 g/l > (2S)-1-hydroxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]propan-2-yl (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate > 0 > DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) $$$$