Mrv1572004261618102D 92 91 0 0 1 0 999 V2000 7.8263 11.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3308 4.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 5.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4740 12.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8610 3.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 4.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 12.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0388 3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5439 3.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2994 13.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5690 2.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 3.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4772 13.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7467 2.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 2.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0073 12.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2769 2.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 1.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1851 12.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4547 2.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 12.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9849 1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9534 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0677 11.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1627 1.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5978 10.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8103 2.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 10.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9881 2.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 1.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 10.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5182 1.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1248 9.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6960 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0677 1.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9470 9.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2262 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2994 8.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4040 1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3597 2.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8295 7.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0516 2.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8295 2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1819 7.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2294 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 2.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0041 6.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8770 2.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1216 3.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3565 6.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0548 2.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9438 3.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3533 5.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5279 4.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7057 4.5847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1787 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7025 3.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4136 3.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6485 6.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 4.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0612 4.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 5.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8802 3.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2358 3.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1819 12.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 3.9744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7692 14.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7185 3.0928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3597 12.1122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6293 1.5331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 1.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 13.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1023 3.0928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0709 2.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 11.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6928 1.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 0.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 10.8915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2801 3.1606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 2.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2422 10.6881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8706 1.1262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 8.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3437 2.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1216 8.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9342 0.6515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0073 7.8398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5215 2.7537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1755 5.2629 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 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 33 2 0 0 0 0 36 34 2 0 0 0 0 37 32 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 1 0 0 0 0 42 39 1 0 0 0 0 43 40 1 0 0 0 0 44 41 2 0 0 0 0 45 42 2 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 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 6 0 0 0 67 61 1 0 0 0 0 68 7 1 0 0 0 0 69 9 1 0 0 0 0 70 10 1 0 0 0 0 71 12 1 0 0 0 0 72 16 1 0 0 0 0 73 17 1 0 0 0 0 74 18 1 0 0 0 0 75 19 1 0 0 0 0 76 20 1 0 0 0 0 77 21 1 0 0 0 0 78 25 1 0 0 0 0 79 26 1 0 0 0 0 80 27 1 0 0 0 0 81 28 1 0 0 0 0 82 29 1 0 0 0 0 83 32 1 0 0 0 0 84 33 1 0 0 0 0 85 34 1 0 0 0 0 86 35 1 0 0 0 0 87 36 1 0 0 0 0 88 41 1 0 0 0 0 89 42 1 0 0 0 0 90 44 1 0 0 0 0 91 45 1 0 0 0 0 58 92 1 6 0 0 0 M END > CHEM039733 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC(=O)O[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)COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC > InChI=1S/C61H94O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-29,32-36,41-42,44-45,58H,4-6,8,11,13-15,22-24,30-31,37-40,43,46-57H2,1-3H3/b10-7+,12-9+,19-16+,20-17+,21-18+,28-25+,29-26+,32-27+,35-33+,36-34+,44-41+,45-42+/t58-/m0/s1 > YIMBGAAIWNOSLS-COOWYXISSA-N > C61H94O6 > 923.417 > 922.705040747 > 3 > 161 > 114.33325800269725 > 0 > 0 > 0 > 0 > (2R)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate > 9.44 > 19.02677445433333 > -8.04 > 0 > 0 > 0 > -6.565947185579763 > 78.9 > 300.69949999999994 > 48 > 0 > 8.35e-06 g/l > (2R)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate > 0 > TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6] $$$$