Mrv1652303302021292D 78 77 0 0 1 0 999 V2000 11.2480 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5387 -7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9625 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2532 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1085 -3.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2532 -8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3940 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3914 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9677 -8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6796 -3.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1059 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9677 -9.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9651 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8204 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6822 -10.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2506 -3.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5349 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3966 -9.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2506 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2493 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3966 -8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9651 -2.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9638 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1111 -8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9651 -1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6783 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3927 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1111 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6796 -1.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1072 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3966 -7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8217 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3940 -1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3966 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5362 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1085 -1.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6822 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2506 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 -1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9677 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9651 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 -2.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2532 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6796 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5374 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5387 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3940 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5374 -3.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8243 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1085 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2519 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6809 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2519 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9664 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.1098 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2519 -4.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1098 -7.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 -7.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5374 -5.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3953 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5374 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9664 -5.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6822 -10.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5362 -3.9552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.1111 -10.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5362 -2.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8256 -8.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2506 -1.0677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8256 -7.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6796 -0.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.1111 -6.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1085 -0.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.6822 -5.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5374 -1.0677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.9664 -6.8427 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 1 0 0 0 0 20 17 2 0 0 0 0 21 18 2 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 1 0 0 0 0 29 28 1 0 0 0 0 30 26 2 0 0 0 0 31 27 2 0 0 0 0 32 29 1 0 0 0 0 33 30 1 0 0 0 0 34 32 1 0 0 0 0 35 31 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 2 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 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 1 0 0 0 65 59 1 0 0 0 0 66 17 1 0 0 0 0 67 18 1 0 0 0 0 68 20 1 0 0 0 0 69 21 1 0 0 0 0 70 26 1 0 0 0 0 71 27 1 0 0 0 0 72 30 1 0 0 0 0 73 31 1 0 0 0 0 74 36 1 0 0 0 0 75 38 1 0 0 0 0 76 39 1 0 0 0 0 77 41 1 0 0 0 0 56 78 1 1 0 0 0 M END > CDB002332 > CDB > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,30-31,36,38-39,41,56H,4-16,19,22-25,28-29,32-35,37,40,42-55H2,1-3H3/b20-17-,21-18-,30-26-,31-27-,39-36-,41-38-/t56-/m1/s1 > WTJCHFNBXDEBKO-SHJQGDKGSA-N > C59H102O6 > 907.459 > 906.767641004 > 3 > 167 > 117.71339089956396 > 0 > 0 > 0 > 0 > (2S)-2,3-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl icosanoate > 10.79 > 20.30916706433333 > -8.06 > 0 > 0 > 0 > -6.565869235507396 > 78.9 > 284.7979 > 52 > 0 > 7.88e-06 g/l > (2S)-2,3-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl icosanoate > 0 > CDB002332 > TG(20:0/18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z)) $$$$