Mrv1652310031619522D 72 72 0 0 1 0 999 V2000 -3.2487 3.8743 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 -2.5342 3.4618 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 -1.8198 3.8743 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 -1.1053 3.4618 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 -0.3908 3.8743 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 0.3237 3.4618 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 3.8743 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 1.0381 4.6993 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 1.7526 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 -6.1066 4.6993 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 2.4671 6.3493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 12.9493 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 2 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 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 18 1 0 0 0 0 21 19 1 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 37 35 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 41 40 1 0 0 0 0 42 40 1 0 0 0 0 43 41 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 0 0 0 0 45 44 1 0 0 0 0 46 38 2 0 0 0 0 47 39 2 0 0 0 0 48 40 1 0 0 0 0 41 49 1 6 0 0 0 50 42 1 0 0 0 0 43 51 1 1 0 0 0 52 44 1 0 0 0 0 55 35 1 0 0 0 0 55 38 1 0 0 0 0 56 36 1 0 0 0 0 37 57 1 1 0 0 0 57 39 1 0 0 0 0 45 58 1 6 0 0 0 59 53 1 0 0 0 0 59 54 2 0 0 0 0 59 56 1 0 0 0 0 59 58 1 0 0 0 0 60 11 1 0 0 0 0 61 13 1 0 0 0 0 62 14 1 0 0 0 0 63 16 1 0 0 0 0 64 17 1 0 0 0 0 65 19 1 0 0 0 0 37 66 1 6 0 0 0 67 40 1 0 0 0 0 41 68 1 1 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 M END > BMDB0009848 > bmdb > [H]\C(CCCCCC)=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/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,37,40-45,48-52H,3-10,12,15,18,20-36H2,1-2H3,(H,53,54)/b13-11-,16-14-,19-17-/t37-,40?,41-,42?,43-,44?,45-/m1/s1 > FGYIQWPIAQUVIU-QFBNJJBMSA-N > C45H81O13P > 861.104 > 860.541479666 > 9 > 140 > 98.95290807757448 > 0 > 6 > 0 > 0 > [(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.23 > 9.68656558 > -6.11 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 232.32160000000007 > 39 > 0 > 6.72e-04 g/l > (2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009848 > PI(18:2(9Z,12Z)/18:1(11Z)) $$$$