Mrv1572004261618002D 76 75 0 0 1 0 999 V2000 10.5553 -8.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9386 0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9055 3.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7451 -8.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3985 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3654 2.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4751 -7.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5884 1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5553 2.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6650 -7.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0483 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0152 1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3949 -6.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2382 1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2050 2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5848 -6.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6981 2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6650 1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3147 -5.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8879 1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8548 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5046 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3479 2.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3147 1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9645 -5.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5377 2.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5046 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 -5.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2677 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9645 0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6143 -6.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4575 1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -6.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6143 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 -5.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3774 0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 -0.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 -4.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2972 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 -0.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -4.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7571 0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 -0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -3.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 -0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 -2.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5967 -1.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 -1.7801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5636 -3.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 -0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 -1.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 -4.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -1.3124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 -2.0919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 -2.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 -0.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2465 -1.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 -6.9251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9681 2.8972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8548 -4.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6179 1.1822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2346 -6.7692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9976 3.0531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2346 1.9618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8843 -5.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8078 1.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2346 -0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 -6.9251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0742 -4.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 -2.4037 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 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 24 1 0 0 0 0 28 25 2 0 0 0 0 29 26 2 0 0 0 0 30 27 2 0 0 0 0 31 28 1 0 0 0 0 32 29 1 0 0 0 0 33 30 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 2 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 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 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 16 1 0 0 0 0 65 17 1 0 0 0 0 66 19 1 0 0 0 0 67 20 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 28 1 0 0 0 0 72 29 1 0 0 0 0 73 30 1 0 0 0 0 74 34 1 0 0 0 0 75 37 1 0 0 0 0 54 76 1 6 0 0 0 M END > CHEM039700 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COC(=O)CCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,34,37,54H,4-15,18,21-24,31-33,35-36,38-53H2,1-3H3/b19-16+,20-17+,28-25+,29-26+,30-27+,37-34+/t54-/m0/s1 > JEUSYMMQMCKJOY-IOZZWTAVSA-N > C57H98O6 > 879.405 > 878.736340876 > 3 > 161 > 113.44673614204896 > 0 > 0 > 0 > 0 > (2R)-2-[(9E)-octadec-9-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (6E,9E,12E)-octadeca-6,9,12-trienoate > 10.67 > 19.420029734333333 > -8.05 > 0 > 0 > 0 > -6.565868619786564 > 78.9 > 275.59590000000003 > 50 > 0 > 7.78e-06 g/l > (2R)-2-[(9E)-octadec-9-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (6E,9E,12E)-octadeca-6,9,12-trienoate > 0 > TG(18:2(9Z,12Z)/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6] $$$$