Mrv1572004261610592D 77 76 0 0 1 0 999 V2000 13.9508 -3.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 -0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3808 3.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0976 1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7207 -3.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8329 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3623 -3.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 1.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1323 -3.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7739 -2.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 2.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6456 -2.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 3.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2872 -1.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 2.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1589 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 3.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3889 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 3.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2606 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5035 2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4907 0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 1.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8490 0.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0791 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1717 0.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4375 -0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6676 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 -0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0259 -0.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 -1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2560 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5566 -1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6144 -0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 -1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8445 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 -1.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2578 1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8930 0.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 -0.6668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2028 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6098 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 2.5083 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.3312 -1.5558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4815 -0.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2780 2.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2213 1.6101 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.4329 -0.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5914 1.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5347 0.6668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3797 -1.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4063 1.4817 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.2340 -2.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 1.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2606 -4.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 1.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8756 -1.7781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 3.9266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0571 -1.8522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 2.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7473 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 3.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9022 0.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 1.7040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9774 -0.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 0.5927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9508 1.2595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 1.3336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5392 1.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1543 -1.1113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6630 -0.1482 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 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 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 23 1 0 0 0 0 71 26 1 0 0 0 0 72 27 1 0 0 0 0 73 28 1 0 0 0 0 74 29 1 0 0 0 0 75 32 1 0 0 0 0 76 34 1 0 0 0 0 46 77 1 6 0 0 0 M CHG 2 49 1 53 -1 M END > CHEM037830 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CCC\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)COP([O-])(=O)OCC[N+](C)(C)C > InChI=1S/C48H78NO8P/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/h8-11,14-17,20-23,26-29,32,34,46H,6-7,12-13,18-19,24-25,30-31,33,35-45H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+,28-26+,29-27+,34-32+/t46-/m1/s1 > IZLVDNQKJADVHL-DYZNTWRUSA-N > C48H78NO8P > 828.125 > 827.546505474 > 4 > 136 > 96.91140481688777 > 0 > 0 > 0 > 0 > (2-{[(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 5.41 > 8.413050789194921 > -7.33 > 0 > 0 > 0 > 1.8550572064467632 > -6.744219009640303 > 111.19000000000001 > 262.7225000000001 > 39 > 0 > 4.13e-05 g/l > (2-{[(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 0 > PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)) $$$$