Mrv1572004261606342D 74 73 0 0 1 0 999 V2000 23.2576 -11.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9017 5.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2513 11.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7150 -10.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6172 10.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5383 -10.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0909 4.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1598 9.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9957 -10.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9142 4.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5257 9.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8190 -10.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2801 4.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0684 8.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2764 -9.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1034 4.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4343 7.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0997 -9.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4694 3.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9769 7.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5571 -8.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2927 3.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3428 6.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1912 -8.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6586 2.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6485 -7.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2826 -6.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4819 2.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4593 -6.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8854 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0934 -6.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8478 1.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2513 4.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2701 -5.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6711 1.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7939 4.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9042 -5.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0370 1.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1598 3.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3616 -4.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8603 0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7024 2.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9957 -3.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2262 0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0684 2.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1724 -3.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0496 0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6110 1.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8064 -2.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4155 -0.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8854 -0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7939 -2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4280 -1.4143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9769 0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9831 -2.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2388 -0.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8002 0.6455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5257 -3.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6962 0.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5195 0.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6172 -2.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6047 -1.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9105 -8.8612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.4656 -10.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1536 7.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1661 6.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3678 -8.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.4719 -7.5937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0019 -7.4352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5508 -5.3226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0809 -5.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.1849 -4.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2513 -1.4671 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 1 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 1 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 2 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 26 1 0 0 0 0 30 28 1 0 0 0 0 31 24 1 0 0 0 0 32 30 2 0 0 0 0 33 29 1 0 0 0 0 34 31 1 0 0 0 0 35 32 1 0 0 0 0 36 33 1 0 0 0 0 37 34 1 0 0 0 0 38 35 1 0 0 0 0 39 36 1 0 0 0 0 40 37 1 0 0 0 0 41 38 2 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 1 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 54 52 1 0 0 0 0 54 53 1 0 0 0 0 55 49 1 0 0 0 0 56 50 1 0 0 0 0 57 51 1 0 0 0 0 58 55 2 0 0 0 0 59 56 2 0 0 0 0 60 57 2 0 0 0 0 61 52 1 0 0 0 0 61 55 1 0 0 0 0 62 53 1 0 0 0 0 62 56 1 0 0 0 0 54 63 1 1 0 0 0 63 57 1 0 0 0 0 64 16 1 0 0 0 0 65 19 1 0 0 0 0 66 21 1 0 0 0 0 67 24 1 0 0 0 0 68 25 1 0 0 0 0 69 27 1 0 0 0 0 70 30 1 0 0 0 0 71 32 1 0 0 0 0 72 38 1 0 0 0 0 73 41 1 0 0 0 0 54 74 1 1 0 0 0 M END > CHEM035931 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)OC(=O)CCCCCCCCCCCCCCCCC > InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,30,32,38,41,54H,4-15,17-18,20,22-23,26,28-29,31,33-37,39-40,42-53H2,1-3H3/b19-16+,24-21+,27-25+,32-30+,41-38+/t54-/m1/s1 > ITWBZDOMDJKFCH-QZXJFUEUSA-N > C57H100O6 > 881.421 > 880.75199094 > 3 > 163 > 115.00264347065061 > 0 > 0 > 0 > 0 > (2R)-3-[(9E)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 10.81 > 19.781951391 > -8.17 > 0 > 0 > 0 > -6.565907583667803 > 78.9 > 274.47929999999997 > 51 > 0 > 5.98e-06 g/l > (2R)-3-[(9E)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 0 > TG(16:1(9Z)/18:0/20:4(5Z,8Z,11Z,14Z))[iso6] $$$$