Mrv1572004261614252D 72 71 0 0 1 0 999 V2000 -12.7455 9.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6142 -3.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9660 9.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8346 -3.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8101 8.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6787 -2.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0305 7.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8992 -2.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8746 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7433 -1.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0950 6.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9637 -0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9391 6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8078 -0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1596 5.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0037 5.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 -0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6273 4.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 -0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4714 3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6918 3.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 -0.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5359 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7564 2.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 -0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1327 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3532 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7296 3.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7541 2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3264 3.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5468 3.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 3.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 4.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 6.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 6.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 5.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 4.2081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1436 3.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 4.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 7.3039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 2.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 5.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 6.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 7.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 3.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 6.2126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 5.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 3.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 6.3685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.4714 7.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5628 5.5583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2241 4.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 -1.1928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4069 4.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 0.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0682 3.9381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1596 2.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 -0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2887 3.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 0.9676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1973 1.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 1.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 1.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 4.4782 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 24 1 0 0 0 0 26 23 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 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 26 1 0 0 0 0 67 27 1 0 0 0 0 68 28 1 0 0 0 0 69 29 1 0 0 0 0 70 32 1 0 0 0 0 71 34 1 0 0 0 0 45 72 1 1 0 0 0 M END > CHEM038915 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC > InChI=1S/C47H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,26-29,32,34,45H,3-10,12,14-16,21,23,25,30-31,33,35-44,48H2,1-2H3,(H,51,52)/b13-11+,19-17+,20-18+,24-22+,28-26+,29-27+,34-32+/t45-/m1/s1 > NAQWVIIUUYOAHR-ARZUPVIVSA-N > C47H80NO8P > 818.13 > 817.562155538 > 5 > 137 > 96.92450822571506 > 0 > 2 > 0 > 0 > (2-aminoethoxy)[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid > 9.03 > 12.36315041247009 > -7.16 > 0 > 0 > 0 > 1.868800313657987 > 9.999929336362278 > 134.38000000000002 > 244.83010000000007 > 42 > 0 > 5.61e-05 g/l > 2-aminoethoxy((2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propoxy)phosphinic acid > 0 > PE(22:4(7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z)) $$$$