Mrv1572004261610092D 77 76 0 0 1 0 999 V2000 1.5310 6.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0315 1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 6.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 5.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 6.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 7.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3899 1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 6.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5182 0.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 6.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8766 0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 6.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0049 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 5.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3633 -1.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 5.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5934 -0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 4.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9517 -1.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 3.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1818 -1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 3.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 2.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 3.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 3.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0535 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 3.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2835 -0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 3.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1552 0.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 2.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7968 1.3285 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 11.6685 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3101 2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1818 3.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7657 2.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4119 3.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5356 2.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4137 5.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2286 5.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3587 3.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4604 4.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5888 3.3288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7703 3.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1772 3.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 6.2817 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.8986 2.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0489 3.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3771 5.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4339 6.0700 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0003 3.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7472 5.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6905 4.4401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9472 2.8102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 5.2551 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 5.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2881 0.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 7.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1066 0.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 5.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4916 -2.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 5.3292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4650 -0.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 4.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5402 -1.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 2.5879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 4.1438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 2.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6951 0.2171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 3.7733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3853 1.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 1.9212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5668 1.0321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2304 3.8474 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 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 26 1 0 0 0 0 29 27 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 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 8 1 0 0 0 0 60 9 1 0 0 0 0 61 10 1 0 0 0 0 62 11 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 24 1 0 0 0 0 71 25 1 0 0 0 0 72 26 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 46 77 1 6 0 0 0 M CHG 2 49 1 53 -1 M END > CHEM037574 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=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])C\C([H])=C(/[H])CC > InChI=1S/C48H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-26,29-32,46H,6-7,12-13,18-19,23,27-28,33-45H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,22-20+,25-24+,26-21+,31-29+,32-30+/t46-/m1/s1 > YWGJPJMTUIQDNK-RVQKCMEASA-N > C48H78NO8P > 828.125 > 827.546505474 > 4 > 136 > 97.73233823181522 > 0 > 0 > 0 > 0 > (2-{[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 5.40 > 8.413050789194921 > -7.37 > 0 > 0 > 0 > 1.8550572064469115 > -6.744160272522697 > 111.19000000000001 > 262.7225000000001 > 39 > 0 > 3.77e-05 g/l > (2-{[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 0 > PC(18:4(6Z,9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z)) $$$$