Mrv1572004261611252D 81 80 0 0 1 0 999 V2000 -10.0398 1.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5672 -6.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 -7.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -5.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 -7.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8839 1.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9435 -6.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5075 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1640 -6.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3516 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5404 -6.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9753 -0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7608 -6.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8194 -1.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1372 -7.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4430 -2.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3576 -6.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2871 -3.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7340 -7.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5075 -3.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9544 -7.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3516 -4.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7985 -6.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5721 -4.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 -6.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9484 -3.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 -6.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1689 -4.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 -6.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5452 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 -6.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7657 -3.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 -6.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1421 -3.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 -5.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 -5.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7389 -3.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1212 -4.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 -3.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 -4.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 -2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -3.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 -3.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 -5.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 -5.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 -2.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 -3.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 -2.4922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9325 -2.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 -2.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 -6.5235 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0884 -1.6820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 -1.6820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 -4.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 -5.4627 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1529 -2.7622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 -4.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 -3.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 -1.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 -4.6525 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.0398 -1.9521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2931 -7.8931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2226 -1.9521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2017 -6.0028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8839 -2.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3308 -7.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9753 -4.6525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4221 -5.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1043 -3.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5512 -7.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0130 -4.9226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4599 -5.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6098 -4.6525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 -7.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 -2.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 -5.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7448 -4.1124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 -3.8424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 -3.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 17 15 2 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 20 2 0 0 0 0 23 21 2 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 2 0 0 0 0 29 27 2 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 2 0 0 0 0 35 33 2 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 40 1 0 0 0 0 43 41 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 0 0 0 0 47 46 1 0 0 0 0 50 48 1 0 0 0 0 50 49 1 0 0 0 0 51 44 1 0 0 0 0 52 45 1 0 0 0 0 53 3 1 0 0 0 0 53 4 1 0 0 0 0 53 5 1 0 0 0 0 53 46 1 0 0 0 0 54 51 2 0 0 0 0 55 52 2 0 0 0 0 58 48 1 0 0 0 0 58 51 1 0 0 0 0 59 47 1 0 0 0 0 60 49 1 0 0 0 0 50 61 1 6 0 0 0 61 52 1 0 0 0 0 62 56 2 0 0 0 0 62 57 1 0 0 0 0 62 59 1 0 0 0 0 62 60 1 0 0 0 0 63 14 1 0 0 0 0 64 15 1 0 0 0 0 65 16 1 0 0 0 0 66 17 1 0 0 0 0 67 20 1 0 0 0 0 68 21 1 0 0 0 0 69 22 1 0 0 0 0 70 23 1 0 0 0 0 71 26 1 0 0 0 0 72 27 1 0 0 0 0 73 28 1 0 0 0 0 74 29 1 0 0 0 0 75 32 1 0 0 0 0 76 33 1 0 0 0 0 77 34 1 0 0 0 0 78 35 1 0 0 0 0 79 39 1 0 0 0 0 80 41 1 0 0 0 0 50 81 1 6 0 0 0 M CHG 2 53 1 57 -1 M END > CHEM037967 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC([H])=C([H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C52H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,39,41,50H,6-13,18-19,24-25,30-31,36-38,40,42-49H2,1-5H3/b16-14+,17-15+,22-20+,23-21+,28-26+,29-27+,34-32+,35-33+,41-39-/t50-/m1/s1 > SFSBFLYKKKQXNO-TWTRRSGUSA-N > C52H86NO8P > 884.233 > 883.609105731 > 4 > 148 > 104.93049366127462 > 0 > 0 > 0 > 0 > (2-{[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 6.08 > 10.19132544919492 > -7.46 > 0 > 0 > 0 > 1.8550572063969657 > -6.7458369678196926 > 111.19000000000001 > 281.12649999999996 > 43 > 0 > 3.25e-05 g/l > (2-{[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 0 > PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)) $$$$