Mrv1572004261610322D 75 74 0 0 1 0 999 V2000 -10.1427 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 6.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4283 -2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7138 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9993 -2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2849 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0046 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5704 -2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0046 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8559 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 -2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 -1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 -1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 -2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8612 -1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 -1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 -1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 -1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 6.0474 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2836 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 4.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 5.4434 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5691 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 4.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 3.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 4.6184 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.0046 2.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 0.9059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7190 -0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 0.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 -1.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 -2.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 -3.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8612 -0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 -1.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 -1.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5691 -1.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 0.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 -0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 0.9059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 2.9684 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 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 1 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 1 0 0 0 0 43 42 1 0 0 0 0 46 44 1 0 0 0 0 46 45 1 0 0 0 0 47 40 1 0 0 0 0 48 41 1 0 0 0 0 49 3 1 0 0 0 0 49 4 1 0 0 0 0 49 5 1 0 0 0 0 49 42 1 0 0 0 0 50 47 2 0 0 0 0 51 48 2 0 0 0 0 54 44 1 0 0 0 0 54 47 1 0 0 0 0 55 43 1 0 0 0 0 56 45 1 0 0 0 0 46 57 1 1 0 0 0 57 48 1 0 0 0 0 58 52 2 0 0 0 0 58 53 1 0 0 0 0 58 55 1 0 0 0 0 58 56 1 0 0 0 0 59 9 1 0 0 0 0 60 11 1 0 0 0 0 61 15 1 0 0 0 0 62 17 1 0 0 0 0 63 20 1 0 0 0 0 64 21 1 0 0 0 0 65 22 1 0 0 0 0 66 23 1 0 0 0 0 67 26 1 0 0 0 0 68 27 1 0 0 0 0 69 28 1 0 0 0 0 70 29 1 0 0 0 0 71 32 1 0 0 0 0 72 33 1 0 0 0 0 73 34 1 0 0 0 0 74 35 1 0 0 0 0 46 75 1 1 0 0 0 M CHG 2 49 1 53 -1 M END > CHEM037700 > 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])CCCC(=O)O[C@]([H])(COC(=O)CCCC([H])=C([H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C > InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,26-29,32-35,46H,6-8,10,12-14,16,18-19,24-25,30-31,36-45H2,1-5H3/b11-9+,17-15+,22-20+,23-21+,28-26+,29-27+,34-32+,35-33+/t46-/m1/s1 > WOXYPCCJQBHXDR-QTANVIONSA-N > C48H80NO8P > 830.141 > 829.562155538 > 4 > 138 > 98.98151032385074 > 0 > 0 > 0 > 0 > (2-{[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 5.69 > 8.774972445861588 > -7.42 > 0 > 0 > 0 > 1.85505720644655 > -6.744276955093055 > 111.19000000000001 > 261.6059000000001 > 40 > 0 > 3.33e-05 g/l > (2-{[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 0 > PC(20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z)) $$$$