Mrv1572004261618152D 92 91 0 0 1 0 999 V2000 10.6180 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5535 -15.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 8.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7739 -0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7739 -15.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0698 8.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5535 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6180 -14.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 7.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7094 -1.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8385 -14.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 7.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4889 -1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6825 -13.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 6.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1126 -0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 -12.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 5.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8921 -1.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7471 -12.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 4.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5158 -0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9675 -11.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6666 4.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3599 0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8116 -11.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 3.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9835 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4353 -10.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8276 1.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0480 1.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2793 -9.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8921 2.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 3.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4998 -9.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1126 2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3439 -8.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4889 2.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 2.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5643 -8.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7094 2.6835 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 6.4084 -7.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0857 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 -7.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3062 2.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8762 -6.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6825 1.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4998 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8385 1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4084 -0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3439 -4.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2148 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5643 -0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4353 -2.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 -1.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2793 -2.1773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9675 -4.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3707 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3439 -1.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7471 -4.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1503 -0.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9675 -0.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8116 -3.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7471 -0.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4998 -1.9073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1771 0.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0857 -1.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9567 -0.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2793 -13.5192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3548 5.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0480 -1.9073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3707 -11.6289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0698 4.5738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5803 0.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 -10.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 2.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7630 0.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2148 -10.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4244 1.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5158 3.2236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 3.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8762 -10.0086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9675 -8.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6448 1.6033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5535 3.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 -7.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8116 -7.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0589 -2.4473 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 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 30 1 0 0 0 0 32 29 1 0 0 0 0 33 31 2 0 0 0 0 34 27 2 0 0 0 0 35 32 1 0 0 0 0 36 33 1 0 0 0 0 37 35 2 0 0 0 0 38 36 1 0 0 0 0 39 34 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 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 56 53 1 0 0 0 0 57 54 1 0 0 0 0 60 58 1 0 0 0 0 60 59 1 0 0 0 0 61 55 1 0 0 0 0 62 56 1 0 0 0 0 63 57 1 0 0 0 0 64 61 2 0 0 0 0 65 62 2 0 0 0 0 66 63 2 0 0 0 0 67 58 1 0 0 0 0 67 61 1 0 0 0 0 68 59 1 0 0 0 0 68 62 1 0 0 0 0 60 69 1 6 0 0 0 69 63 1 0 0 0 0 70 7 1 0 0 0 0 71 10 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 31 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 37 1 0 0 0 0 88 38 1 0 0 0 0 89 41 1 0 0 0 0 90 43 1 0 0 0 0 91 46 1 0 0 0 0 60 92 1 6 0 0 0 M END > CHEM039748 > 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])CCCCCC(=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)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,31,33-35,37-38,41,43,46,60H,4-6,8-9,11-15,22-24,30,32,36,39-40,42,44-45,47-59H2,1-3H3/b10-7+,19-16+,20-17+,21-18+,28-25+,29-26+,33-31+,34-27+,37-35+,41-38+,46-43+/t60-/m1/s1 > AKOYMLIOOBZSET-SIKFUACVSA-N > C63H100O6 > 953.487 > 952.75199094 > 3 > 169 > 118.55880342472683 > 0 > 0 > 0 > 0 > (2S)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate > 10.02 > 20.277833441000002 > -8.17 > 0 > 0 > 0 > -6.56590758837779 > 78.9 > 308.78489999999994 > 51 > 0 > 6.45e-06 g/l > (2S)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate > 0 > TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6] $$$$