Mrv1572004261611452D 81 80 0 0 1 0 999 V2000 15.9032 -3.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4349 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 3.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 4.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6731 -3.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 1.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3147 -2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 2.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0847 -3.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 3.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7263 -2.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 3.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5979 -1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 4.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2396 -1.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1112 -0.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3413 -0.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 4.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2130 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 3.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4430 0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8014 0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 3.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0315 0.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3899 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 2.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6199 0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4916 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7217 1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0801 0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3101 1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 -0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6685 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2524 0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8986 1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -0.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3119 3.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1269 3.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8454 0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9472 1.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0755 0.5663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2570 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6639 0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 3.7414 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.3853 -0.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5356 1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2754 2.8431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3321 3.5298 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.4870 0.7886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6455 2.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5888 1.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4339 0.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4604 2.7148 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.1864 -2.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 2.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2130 -4.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 2.7148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8280 -1.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 5.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0095 -1.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 3.2334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6997 -0.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 4.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8546 1.0108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 2.9371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9297 -0.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9032 1.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 1.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9783 -0.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 2.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1332 1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2084 0.1218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1818 2.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7171 1.0849 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 2 0 0 0 0 11 9 2 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 24 1 0 0 0 0 26 23 1 0 0 0 0 27 25 2 0 0 0 0 28 27 1 0 0 0 0 29 26 1 0 0 0 0 30 28 1 0 0 0 0 31 29 2 0 0 0 0 32 30 2 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 2 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 43 41 1 0 0 0 0 45 44 1 0 0 0 0 48 46 1 0 0 0 0 48 47 1 0 0 0 0 49 42 1 0 0 0 0 50 43 1 0 0 0 0 51 3 1 0 0 0 0 51 4 1 0 0 0 0 51 5 1 0 0 0 0 51 44 1 0 0 0 0 52 49 2 0 0 0 0 53 50 2 0 0 0 0 56 46 1 0 0 0 0 56 49 1 0 0 0 0 57 45 1 0 0 0 0 58 47 1 0 0 0 0 48 59 1 6 0 0 0 59 50 1 0 0 0 0 60 54 2 0 0 0 0 60 55 1 0 0 0 0 60 57 1 0 0 0 0 60 58 1 0 0 0 0 61 8 1 0 0 0 0 62 9 1 0 0 0 0 63 10 1 0 0 0 0 64 11 1 0 0 0 0 65 14 1 0 0 0 0 66 15 1 0 0 0 0 67 16 1 0 0 0 0 68 17 1 0 0 0 0 69 20 1 0 0 0 0 70 21 1 0 0 0 0 71 22 1 0 0 0 0 72 23 1 0 0 0 0 73 25 1 0 0 0 0 74 27 1 0 0 0 0 75 29 1 0 0 0 0 76 30 1 0 0 0 0 77 31 1 0 0 0 0 78 32 1 0 0 0 0 79 36 1 0 0 0 0 80 38 1 0 0 0 0 48 81 1 6 0 0 0 M CHG 2 51 1 55 -1 M END > CHEM038060 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CC\C([H])=C(/[H])C\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)COP([O-])(=O)OCC[N+](C)(C)C > InChI=1S/C50H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25,27,29-32,36,38,48H,6-7,12-13,18-19,24,26,28,33-35,37,39-47H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+,27-25+,31-29+,32-30+,38-36+/t48-/m1/s1 > MGQRQGIFWVBORI-SFBMPBGRSA-N > C50H80NO8P > 854.163 > 853.562155538 > 4 > 140 > 99.82836419835621 > 0 > 0 > 0 > 0 > (2-{[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 5.57 > 8.940266462528257 > -7.35 > 0 > 0 > 0 > 1.8550572064425017 > -6.745888111581454 > 111.19000000000001 > 273.0411 > 40 > 0 > 4.07e-05 g/l > (2-{[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 0 > PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)) $$$$