Mrv1652310031619582D 84 84 0 0 1 0 999 V2000 1.0461 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5039 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0914 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5039 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0914 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5039 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0914 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5039 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0914 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2664 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0289 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5539 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -8.4631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9039 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -10.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -10.1131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5230 -9.7006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5230 -11.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -10.9381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3164 -8.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -7.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -11.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -11.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 -13.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -13.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -12.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -12.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -13.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 -7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -8.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -9.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -12.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -11.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -8.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -12.5881 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -12.1756 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -8.4631 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -11.3289 -3.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5039 -4.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -4.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -2.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -2.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -4.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -9.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -10.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -11.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -10.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -10.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -11.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -11.6526 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 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 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 23 21 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 1 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 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 45 42 1 0 0 0 0 45 44 1 0 0 0 0 46 43 1 0 0 0 0 47 44 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 51 43 1 0 0 0 0 44 52 1 6 0 0 0 61 37 1 0 0 0 0 61 40 1 0 0 0 0 62 38 1 0 0 0 0 39 63 1 6 0 0 0 63 41 1 0 0 0 0 64 46 1 0 0 0 0 47 65 1 6 0 0 0 45 66 1 1 0 0 0 67 53 1 0 0 0 0 67 54 1 0 0 0 0 67 55 2 0 0 0 0 67 64 1 0 0 0 0 68 56 1 0 0 0 0 68 57 1 0 0 0 0 68 58 2 0 0 0 0 68 65 1 0 0 0 0 69 59 1 0 0 0 0 69 60 2 0 0 0 0 69 62 1 0 0 0 0 69 66 1 0 0 0 0 70 14 1 0 0 0 0 71 16 1 0 0 0 0 72 17 1 0 0 0 0 73 19 1 0 0 0 0 74 22 1 0 0 0 0 75 24 1 0 0 0 0 76 28 1 0 0 0 0 77 30 1 0 0 0 0 39 78 1 6 0 0 0 79 42 1 0 0 0 0 80 43 1 0 0 0 0 44 81 1 1 0 0 0 45 82 1 1 0 0 0 83 46 1 0 0 0 0 47 84 1 1 0 0 0 M END > BMDB0010081 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)OC(=O)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC > InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h14,16-17,19,22,24,28,30,39,42-47,50-52H,3-13,15,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b16-14-,19-17-,24-22-,30-28-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > GAJSSHGZYRSVNS-KHUBZAGWSA-N > C47H85O19P3 > 1047.099 > 1046.489791511 > 13 > 154 > 111.54894064510464 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.98 > 9.966649190666669 > -4.63 > 0 > 1 > -5 > 1.2072584645996232 > 0.626767162474474 > -3.6679537745918793 > 302.57000000000005 > 264.38600000000014 > 44 > 0 > 2.46e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010081 > PIP2(18:1(11Z)/20:3(5Z,8Z,11Z)) $$$$