Mrv1572004261608562D 75 74 0 0 1 0 999 V2000 -8.5584 1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1548 -3.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3686 1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6147 -4.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9087 0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8046 -3.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7188 0.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2645 -4.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2589 0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4544 -4.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9888 -0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9143 -4.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5289 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -4.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2589 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5641 -5.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4487 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -5.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1787 -2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4839 -4.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3686 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6737 -4.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8285 -2.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 -4.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0183 -2.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 -4.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4783 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 -5.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6681 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -5.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3981 -2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 -4.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5879 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -4.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0479 -2.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 -3.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2377 -2.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6976 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 -1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 -1.2080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3474 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -0.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -2.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 -0.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 -0.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 -1.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -0.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6386 -0.1166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9888 1.5984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1787 -0.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1843 -5.7294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3391 -1.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 -4.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9087 -1.5198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 -5.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7188 -3.5466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0240 -3.8584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0985 -1.6757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4037 -5.7294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7483 -3.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 -4.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1280 -1.5198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 -5.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9382 -3.5466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2433 -3.8584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3179 -1.6757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 -3.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 -3.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -3.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 -1.8316 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 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 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 2 0 0 0 0 26 24 2 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 2 0 0 0 0 32 30 2 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 2 0 0 0 0 38 36 2 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 45 43 1 0 0 0 0 45 44 1 0 0 0 0 46 41 1 0 0 0 0 47 42 1 0 0 0 0 48 43 1 0 0 0 0 49 46 2 0 0 0 0 50 47 2 0 0 0 0 51 44 1 0 0 0 0 51 46 1 0 0 0 0 45 52 1 6 0 0 0 52 47 1 0 0 0 0 53 5 1 0 0 0 0 54 7 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 23 1 0 0 0 0 64 24 1 0 0 0 0 65 25 1 0 0 0 0 66 26 1 0 0 0 0 67 29 1 0 0 0 0 68 30 1 0 0 0 0 69 31 1 0 0 0 0 70 32 1 0 0 0 0 71 35 1 0 0 0 0 72 36 1 0 0 0 0 73 37 1 0 0 0 0 74 38 1 0 0 0 0 45 75 1 6 0 0 0 M END > CHEM037122 > 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])C\C([H])=C(/[H])CCC(=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/C47H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35-38,45,48H,3-4,6,8-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3/b7-5+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,37-35+,38-36+/t45-/m0/s1 > LYCIFUKTLFWAKN-HENAPFPRSA-N > C47H70O5 > 715.072 > 714.522325354 > 3 > 122 > 87.13286197824142 > 0 > 1 > 0 > 0 > (2S)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-3-hydroxypropyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate > 8.49 > 13.356779538666665 > -7.46 > 0 > 0 > 0 > 14.577783785308789 > -2.983477372305935 > 72.83 > 235.19350000000009 > 35 > 0 > 2.50e-05 g/l > (2S)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-3-hydroxypropyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate > 0 > DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) $$$$