Mrv1572004261610192D 71 70 0 0 1 0 999 V2000 13.2947 3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1408 8.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5802 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4263 7.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5802 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4263 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8657 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7118 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8657 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7118 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1512 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9974 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1512 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9974 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4368 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2829 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7223 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5684 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0078 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2934 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2934 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5789 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5789 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8644 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1499 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4355 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0888 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7092 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3263 8.1908 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7092 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 6.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 7.5868 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9948 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 6.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 5.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 6.7618 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.4368 5.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8657 7.1743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7223 5.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5684 5.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0078 7.9993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 3.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0078 5.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8644 5.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8644 3.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1499 5.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 5.1118 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 1 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 26 1 0 0 0 0 29 27 1 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 2 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 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 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 14 1 0 0 0 0 62 16 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 25 1 0 0 0 0 68 27 1 0 0 0 0 69 31 1 0 0 0 0 70 33 1 0 0 0 0 48 71 1 1 0 0 0 M CHG 2 51 1 55 -1 M END > CHEM037638 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,25,27,31,33,48H,6-13,15,17-19,24,26,28-30,32,34-47H2,1-5H3/b16-14+,22-20+,23-21+,27-25+,33-31+/t48-/m1/s1 > DFPIMXAFTWITSV-MFMSDPDFSA-N > C50H90NO8P > 864.243 > 863.64040586 > 4 > 150 > 105.30235918182774 > 0 > 0 > 0 > 0 > (2-{[(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-[(11E)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 6.57 > 10.749874745861586 > -7.52 > 0 > 0 > 0 > 1.8550572064469137 > -6.744159316060262 > 111.19000000000001 > 267.45809999999994 > 45 > 0 > 2.77e-05 g/l > (2-{[(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-[(11E)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 0 > PC(20:1(11Z)/22:4(7Z,10Z,13Z,16Z)) $$$$