Mrv1572004261617592D 82 81 0 0 1 0 999 V2000 19.8246 7.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8622 -8.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6642 -5.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1905 8.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0389 -9.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7331 9.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5815 -8.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8534 -4.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0990 9.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7582 -8.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6767 -4.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6416 10.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3008 -7.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0426 -3.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8183 10.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4775 -7.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8659 -3.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3609 11.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0201 -7.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2319 -2.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5376 11.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1968 -7.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0552 -2.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1717 10.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7394 -6.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3484 10.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9825 9.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4399 9.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0740 8.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1053 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5314 7.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4211 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6479 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3547 7.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0138 -4.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8121 6.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2444 -1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5564 -3.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6354 7.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6103 -1.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9223 -2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0928 6.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4336 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4649 -2.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7268 5.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7995 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6416 -2.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1842 4.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6228 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1842 -1.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8183 4.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9887 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4587 0.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3672 2.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0013 1.3365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5501 -0.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2757 3.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8121 0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3735 -0.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0990 3.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2694 -0.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0928 -0.0895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9098 2.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1780 1.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9098 9.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9223 10.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4524 9.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1116 -8.4871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7268 12.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3860 -6.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6291 9.8398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9161 -6.4801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8910 11.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2632 9.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2507 8.2553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9286 -5.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7206 8.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4461 6.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9161 6.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9035 5.5617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8246 1.3893 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 2 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 2 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 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 2 0 0 0 0 31 26 2 0 0 0 0 32 30 1 0 0 0 0 33 24 1 0 0 0 0 34 31 1 0 0 0 0 35 32 1 0 0 0 0 36 34 1 0 0 0 0 37 35 2 0 0 0 0 38 33 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 1 0 0 0 0 44 41 1 0 0 0 0 45 42 1 0 0 0 0 46 43 2 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 7 1 0 0 0 0 67 10 1 0 0 0 0 68 16 1 0 0 0 0 69 17 1 0 0 0 0 70 19 1 0 0 0 0 71 20 1 0 0 0 0 72 25 1 0 0 0 0 73 26 1 0 0 0 0 74 27 1 0 0 0 0 75 29 1 0 0 0 0 76 30 1 0 0 0 0 77 31 1 0 0 0 0 78 35 1 0 0 0 0 79 37 1 0 0 0 0 80 43 1 0 0 0 0 81 46 1 0 0 0 0 56 82 1 6 0 0 0 M END > CHEM039695 > 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])(COC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-27,29-31,35,37,43,46,56H,4-6,8-9,11-15,18,21-24,28,32-34,36,38-42,44-45,47-55H2,1-3H3/b10-7+,19-16+,20-17+,27-25+,30-29+,31-26+,37-35+,46-43+/t56-/m1/s1 > FUOPRQKFUZAOIQ-CAJNWFJDSA-N > C59H98O6 > 903.427 > 902.736340876 > 3 > 163 > 115.45149815567517 > 0 > 0 > 0 > 0 > (2R)-2-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate > 10.56 > 19.585323751 > -8.25 > 0 > 0 > 0 > -6.5670139285984925 > 78.9 > 287.03110000000004 > 50 > 0 > 5.08e-06 g/l > (2R)-2-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate > 0 > TG(18:2(9Z,12Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] $$$$