Mrv1572004261617542D 76 75 0 0 1 0 999 V2000 22.5521 8.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5301 -10.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6710 -5.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8583 9.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8363 -9.7156 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 22.3480 9.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6529 -9.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7937 -4.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6542 10.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9591 -8.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6102 -4.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1438 11.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7756 -8.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9164 -3.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3273 11.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0818 -7.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7330 -3.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8170 11.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8984 -7.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0392 -2.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0004 11.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2046 -7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8557 -2.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6942 10.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6942 -6.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8777 10.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5715 10.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0004 -5.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0818 9.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1619 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4901 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7756 8.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7963 -4.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2860 7.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9785 -1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2860 -3.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9798 7.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2847 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5922 -2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1632 7.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1012 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0818 -2.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8570 6.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4074 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3880 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3674 5.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2239 0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8777 -0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0612 4.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5301 1.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9798 1.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7756 2.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4694 2.0701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1839 0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5715 4.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3467 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0004 0.1255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3880 4.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8570 0.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6736 0.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2653 3.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6529 1.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5314 9.7308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4707 10.7326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0211 10.3791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1232 12.5594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2046 10.2612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8777 -6.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3674 11.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8170 -5.5317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8984 9.4951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9591 8.4933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4901 6.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6529 7.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2860 2.1880 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 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 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 26 2 0 0 0 0 30 28 1 0 0 0 0 31 24 1 0 0 0 0 32 29 1 0 0 0 0 33 30 2 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 31 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 6 0 0 0 63 57 1 0 0 0 0 64 7 1 0 0 0 0 65 10 1 0 0 0 0 66 16 1 0 0 0 0 67 19 1 0 0 0 0 68 25 1 0 0 0 0 69 26 1 0 0 0 0 70 27 1 0 0 0 0 71 29 1 0 0 0 0 72 30 1 0 0 0 0 73 33 1 0 0 0 0 74 38 1 0 0 0 0 75 41 1 0 0 0 0 54 76 1 6 0 0 0 M END > CHEM039672 > 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])(COC(=O)CCCCCCC\C([H])=C(/[H])CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-27,29-30,33,38,41,54H,4-6,8-9,11-15,17-18,20-24,28,31-32,34-37,39-40,42-53H2,1-3H3/b10-7+,19-16+,27-25+,29-26+,33-30+,41-38+/t54-/m1/s1 > QFWRCXUOTZVILC-VITMEFALSA-N > C57H98O6 > 879.405 > 878.736340876 > 3 > 161 > 113.65344627174863 > 0 > 0 > 0 > 0 > (2R)-2-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate > 10.72 > 19.420029734333333 > -8.02 > 0 > 0 > 0 > -6.565907583667803 > 78.9 > 275.59590000000003 > 50 > 0 > 8.34e-06 g/l > (2R)-2-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate > 0 > TG(18:1(9Z)/16:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6] $$$$