Mrv1572004261611442D 81 80 0 0 1 0 999 V2000 12.9774 -0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0366 -4.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3085 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8938 -6.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3300 -7.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7700 -0.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8385 -3.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9682 0.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0458 -3.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7608 0.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8477 -2.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9590 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0550 -2.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3645 2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8569 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5627 2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0642 -1.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9682 3.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 -0.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1756 3.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 -0.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5811 3.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7885 3.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5903 2.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6863 -0.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7977 2.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5995 1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8069 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6087 0.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8161 0.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0879 -1.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6179 -0.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 -1.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8253 -0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6271 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2216 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8621 -1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8724 -6.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0715 -5.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6363 -2.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 -3.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8437 -2.6874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0234 -2.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 -2.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1012 -6.8427 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.6179 -3.3739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2584 -3.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2410 -4.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8437 -5.6620 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2308 -3.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8427 -5.0593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 -4.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -2.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0419 -4.8611 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.3737 0.9736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3553 0.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5719 1.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4513 -0.7425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3553 3.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 -1.6578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9774 2.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 0.7448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7792 4.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1848 2.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2032 3.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 -1.7722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2124 2.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 0.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2032 0.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2124 -0.9713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -2.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2308 -0.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4382 -3.2595 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 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 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 2 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 1 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 10 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 25 1 0 0 0 0 72 27 1 0 0 0 0 73 29 1 0 0 0 0 74 30 1 0 0 0 0 75 31 1 0 0 0 0 76 32 1 0 0 0 0 77 35 1 0 0 0 0 78 36 1 0 0 0 0 79 37 1 0 0 0 0 80 38 1 0 0 0 0 48 81 1 1 0 0 0 M CHG 2 51 1 55 -1 M END > CHEM038059 > 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])C\C([H])=C(/[H])CCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)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/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/h8,10,14-17,20-23,25,27,29-32,35-38,48H,6-7,9,11-13,18-19,24,26,28,33-34,39-47H2,1-5H3/b10-8+,16-14+,17-15+,22-20+,23-21+,27-25+,31-29+,32-30+,37-35+,38-36+/t48-/m1/s1 > YWVSCSFOXQDMHS-IBVROCFLSA-N > C50H80NO8P > 854.163 > 853.562155538 > 4 > 140 > 99.87089039364139 > 0 > 0 > 0 > 0 > (2-{[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 5.62 > 8.940266462528257 > -7.36 > 0 > 0 > 0 > 1.8550572064422841 > -6.745946280176461 > 111.19000000000001 > 273.0411 > 40 > 0 > 3.99e-05 g/l > (2-{[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 0 > PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)) $$$$