Mrv1572004261611282D 75 74 0 0 1 0 999 V2000 21.0512 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8131 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 5.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 6.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3368 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0987 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6223 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3842 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9078 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6697 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1934 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4789 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7644 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0499 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0499 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3355 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3355 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6210 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9065 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1921 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4776 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4776 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7631 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0487 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3342 1.8414 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 9.6197 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9052 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1908 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.3329 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1908 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 3.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 4.7289 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4763 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 3.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 3.9039 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.4789 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 3.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7644 3.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7644 1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 3.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6210 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6210 -0.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9065 1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7631 0.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1921 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 2.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0487 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3342 2.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 2.2539 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 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 2 0 0 0 0 26 21 2 0 0 0 0 27 25 1 0 0 0 0 28 27 1 0 0 0 0 29 26 1 0 0 0 0 30 28 2 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 2 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 6 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 14 1 0 0 0 0 60 15 1 0 0 0 0 61 16 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 24 1 0 0 0 0 67 25 1 0 0 0 0 68 26 1 0 0 0 0 69 28 1 0 0 0 0 70 30 1 0 0 0 0 71 31 1 0 0 0 0 72 33 1 0 0 0 0 73 34 1 0 0 0 0 74 36 1 0 0 0 0 46 75 1 6 0 0 0 M CHG 2 49 1 53 -1 M END > CHEM037985 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=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])CCCCC)COP([O-])(=O)OCC[N+](C)(C)C > InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,28,30-31,33-34,36,46H,6-13,18-19,23,27,29,32,35,37-45H2,1-5H3/b16-14+,17-15+,22-20+,25-24+,26-21+,30-28+,33-31+,36-34+/t46-/m1/s1 > KHOLIGPKRIQKTK-DRQQPENJSA-N > C48H80NO8P > 830.141 > 829.562155538 > 4 > 138 > 96.97093227308166 > 0 > 0 > 0 > 0 > (2-{[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 5.68 > 8.774972445861588 > -7.42 > 0 > 0 > 0 > 1.855057206442499 > -6.745889043482198 > 111.19000000000001 > 261.6059000000001 > 40 > 0 > 3.36e-05 g/l > (2-{[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 0 > PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z)) $$$$