Mrv1572004261613352D 74 73 0 0 1 0 999 V2000 -5.2169 -3.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9819 8.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 -2.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1892 8.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8297 -3.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9911 7.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2353 -2.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1984 7.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0003 6.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 -2.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2076 6.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 -2.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0095 5.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -1.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2169 5.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 5.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 -0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8297 5.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2629 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2353 6.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 0.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 6.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 5.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4518 5.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 4.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8984 1.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 3.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4929 1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 2.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0463 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 5.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 4.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 1.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 2.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 2.1714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2537 1.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 2.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 6.1286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 0.4553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 3.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 4.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 5.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 1.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 4.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 3.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 1.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 4.3452 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0463 -1.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -3.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4518 -0.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8205 6.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 -0.8031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 4.9172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 1.0274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 -0.2311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 6.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 4.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 0.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 2.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 3.5817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6408 3.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2856 1.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8892 3.2011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 2.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 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 2 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 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 18 2 0 0 0 0 21 19 1 0 0 0 0 22 21 1 0 0 0 0 23 20 1 0 0 0 0 24 22 2 0 0 0 0 25 23 1 0 0 0 0 26 24 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 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 42 41 1 0 0 0 0 45 43 1 0 0 0 0 45 44 1 0 0 0 0 46 39 1 0 0 0 0 47 40 1 0 0 0 0 48 41 1 0 0 0 0 49 46 2 0 0 0 0 50 47 2 0 0 0 0 53 43 1 0 0 0 0 53 46 1 0 0 0 0 54 42 1 0 0 0 0 55 44 1 0 0 0 0 45 56 1 1 0 0 0 56 47 1 0 0 0 0 57 51 1 0 0 0 0 57 52 2 0 0 0 0 57 54 1 0 0 0 0 57 55 1 0 0 0 0 58 11 1 0 0 0 0 59 13 1 0 0 0 0 60 17 1 0 0 0 0 61 18 1 0 0 0 0 62 19 1 0 0 0 0 63 20 1 0 0 0 0 64 22 1 0 0 0 0 65 24 1 0 0 0 0 66 25 1 0 0 0 0 67 27 1 0 0 0 0 68 28 1 0 0 0 0 69 30 1 0 0 0 0 70 31 1 0 0 0 0 71 33 1 0 0 0 0 72 34 1 0 0 0 0 73 36 1 0 0 0 0 45 74 1 1 0 0 0 M END > CHEM038660 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CC([H])=C([H])CC([H])=C([H])C\C([H])=C(\[H])CCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC)COP(O)(=O)OCCN > InChI=1S/C47H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24-25,27-28,30-31,33-34,36,45H,3-10,12,14-16,21,23,26,29,32,35,37-44,48H2,1-2H3,(H,51,52)/b13-11+,19-17+,20-18+,24-22+,27-25+,30-28+,33-31+,36-34-/t45-/m1/s1 > BOWDLXDTEKIBBV-RUIPYLTKSA-N > C47H78NO8P > 816.114 > 815.546505474 > 5 > 135 > 96.63384617762594 > 0 > 2 > 0 > 0 > (2-aminoethoxy)[(2R)-2-[(4Z,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid > 8.80 > 12.001228755803426 > -7.13 > 0 > 0 > 0 > 1.8688003136082356 > 9.999929336362278 > 134.38000000000002 > 245.94670000000008 > 41 > 0 > 6.05e-05 g/l > 2-aminoethoxy((2R)-2-[(4Z,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propoxy)phosphinic acid > 0 > PE(20:3(5Z,8Z,11Z)/22:5(4Z,7Z,10Z,13Z,16Z)) $$$$