Mrv1572004261618152D 90 89 0 0 1 0 999 V2000 1.0573 -15.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 7.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3353 -3.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 -14.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8766 7.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8435 -3.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 -14.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 7.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1714 -4.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 -13.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5653 7.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 -5.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 -13.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 6.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0075 -6.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 -13.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 6.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5157 -6.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 -12.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 5.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 -6.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 -12.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 6.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 -7.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 -11.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 5.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -7.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6633 -10.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 4.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -10.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 3.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0571 -6.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 -9.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 4.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -9.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0242 3.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 -5.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6468 -8.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 -5.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 -7.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 2.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 -4.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -7.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 -4.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9911 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 1.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 -3.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -5.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 -3.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 -5.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6633 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 -2.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9911 -2.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 -2.1717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5325 -3.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 -4.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0407 -2.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 -4.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 -0.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 -3.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6633 -3.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 -1.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9909 -4.8215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8601 -5.2946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 -12.3922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 7.3863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8435 -7.5658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9911 -13.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 5.2097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3683 -5.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 -11.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 5.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 -7.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -10.6888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4016 4.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 -5.8624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 -8.7015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 4.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8107 -9.9317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 -7.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 2.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3024 -6.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 1.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -2.9288 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 2 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 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 2 0 0 0 0 29 26 2 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 27 2 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 2 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 2 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 54 51 1 0 0 0 0 55 52 1 0 0 0 0 58 56 1 0 0 0 0 58 57 1 0 0 0 0 59 53 1 0 0 0 0 60 54 1 0 0 0 0 61 55 1 0 0 0 0 62 59 2 0 0 0 0 63 60 2 0 0 0 0 64 61 2 0 0 0 0 65 56 1 0 0 0 0 65 59 1 0 0 0 0 66 57 1 0 0 0 0 66 60 1 0 0 0 0 58 67 1 1 0 0 0 67 61 1 0 0 0 0 68 9 1 0 0 0 0 69 12 1 0 0 0 0 70 16 1 0 0 0 0 71 17 1 0 0 0 0 72 18 1 0 0 0 0 73 19 1 0 0 0 0 74 20 1 0 0 0 0 75 21 1 0 0 0 0 76 25 1 0 0 0 0 77 26 1 0 0 0 0 78 27 1 0 0 0 0 79 28 1 0 0 0 0 80 29 1 0 0 0 0 81 32 1 0 0 0 0 82 33 1 0 0 0 0 83 34 1 0 0 0 0 84 36 1 0 0 0 0 85 37 1 0 0 0 0 86 42 1 0 0 0 0 87 43 1 0 0 0 0 88 45 1 0 0 0 0 89 46 1 0 0 0 0 58 90 1 1 0 0 0 M END > CHEM039750 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=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)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C61H96O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-29,32-34,36-37,42-43,45-46,58H,4-8,10-11,13-15,22-24,30-31,35,38-41,44,47-57H2,1-3H3/b12-9+,19-16+,20-17+,21-18+,28-25+,29-26+,32-27+,36-33+,37-34+,45-42+,46-43+/t58-/m0/s1 > SPDHJCJAJYRMFV-XEBWJMRZSA-N > C61H96O6 > 925.433 > 924.720690811 > 3 > 163 > 114.86378130072191 > 0 > 0 > 0 > 0 > (2S)-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 9.82 > 19.388696111 > -8.13 > 0 > 0 > 0 > -6.565946018179283 > 78.9 > 299.58289999999994 > 49 > 0 > 6.80e-06 g/l > (2S)-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 0 > TG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))[iso3] $$$$