Mrv1652310031619522D 74 74 0 0 1 0 999 V2000 -13.2513 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5368 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8224 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1079 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3934 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6789 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9645 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5355 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8211 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8211 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1066 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1066 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3921 7.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 7.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3921 8.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 8.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 8.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 8.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 9.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 9.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 10.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 10.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 10.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 12.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 13.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 12.5368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1053 10.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 11.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 12.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 13.1704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5823 12.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 13.8849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9948 13.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 13.8849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3908 11.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 10.8868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 11.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 13.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 11.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 14.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 13.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 15.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6448 14.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 11.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 13.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 12.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 14.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 14.5993 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 2.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 3.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5355 3.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 4.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1066 4.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 6.3493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 11.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 12.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 13.8849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 12.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 13.1704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 13.8849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 14.5993 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 1 0 0 0 0 14 12 2 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 19 1 0 0 0 0 21 18 2 0 0 0 0 22 20 1 0 0 0 0 23 21 1 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 1 0 0 0 0 29 27 1 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 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 39 37 1 0 0 0 0 39 38 1 0 0 0 0 40 35 1 0 0 0 0 41 36 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 0 0 0 0 46 44 1 0 0 0 0 47 45 1 0 0 0 0 47 46 1 0 0 0 0 48 40 2 0 0 0 0 49 41 2 0 0 0 0 50 42 1 0 0 0 0 43 51 1 6 0 0 0 52 44 1 0 0 0 0 45 53 1 1 0 0 0 54 46 1 0 0 0 0 57 37 1 0 0 0 0 57 40 1 0 0 0 0 58 38 1 0 0 0 0 39 59 1 1 0 0 0 59 41 1 0 0 0 0 47 60 1 6 0 0 0 61 55 1 0 0 0 0 61 56 2 0 0 0 0 61 58 1 0 0 0 0 61 60 1 0 0 0 0 62 12 1 0 0 0 0 63 14 1 0 0 0 0 64 17 1 0 0 0 0 65 18 1 0 0 0 0 66 19 1 0 0 0 0 67 21 1 0 0 0 0 39 68 1 6 0 0 0 69 42 1 0 0 0 0 43 70 1 1 0 0 0 71 44 1 0 0 0 0 45 72 1 1 0 0 0 73 46 1 0 0 0 0 47 74 1 1 0 0 0 M END > BMDB0009852 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)[C@@]1([H])O > InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,39,42-47,50-54H,3-11,13,15-16,20,22-38H2,1-2H3,(H,55,56)/b14-12-,19-17-,21-18-/t39-,42?,43-,44?,45-,46?,47-/m1/s1 > VVADTISLHXZLIB-WDFOXOPSSA-N > C47H85O13P > 889.158 > 888.572779795 > 9 > 146 > 103.78964766043592 > 0 > 6 > 0 > 0 > [(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.72 > 10.575702910000002 > -6.38 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 241.52360000000007 > 41 > 0 > 3.73e-04 g/l > (2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009852 > PI(18:2(9Z,12Z)/20:1(11Z)) $$$$