Mrv1652310031620002D 88 88 0 0 1 0 999 V2000 8.7059 -12.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5849 -4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4203 -11.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8704 -4.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4203 -10.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8704 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1348 -10.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1559 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1348 -9.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1559 -6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8493 -9.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 -7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8493 -8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1348 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7270 -8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1348 -7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0125 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4203 -6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7059 -7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 -8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9914 -6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2769 -7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 -8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2769 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5624 -8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 -8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8480 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1335 -8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4190 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 -8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 -8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 -7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 -8.0802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5823 -8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3381 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5131 -3.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7506 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 -9.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 -7.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -2.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2737 -5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7026 -4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4006 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 -3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 -2.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4006 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -5.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 -8.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -8.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -3.1599 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9881 -5.3033 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 -3.1599 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -6.0177 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.5637 -9.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5637 -8.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1559 -8.4927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7270 -9.3177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8493 -6.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4203 -6.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9914 -6.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5624 -6.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 -7.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6881 -5.3033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 -6.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 -4.5888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 -3.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 -5.3033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 -3.8743 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 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 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 44 42 1 0 0 0 0 44 43 1 0 0 0 0 45 42 1 0 0 0 0 46 43 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 42 50 1 6 0 0 0 51 43 1 0 0 0 0 63 37 1 0 0 0 0 63 40 1 0 0 0 0 64 38 1 0 0 0 0 39 65 1 1 0 0 0 65 41 1 0 0 0 0 45 66 1 6 0 0 0 67 46 1 0 0 0 0 68 47 1 0 0 0 0 44 69 1 1 0 0 0 70 52 1 0 0 0 0 70 53 1 0 0 0 0 70 54 2 0 0 0 0 70 66 1 0 0 0 0 71 55 1 0 0 0 0 71 56 1 0 0 0 0 71 57 2 0 0 0 0 71 67 1 0 0 0 0 72 58 1 0 0 0 0 72 59 1 0 0 0 0 72 60 2 0 0 0 0 72 68 1 0 0 0 0 73 61 1 0 0 0 0 73 62 2 0 0 0 0 73 64 1 0 0 0 0 73 69 1 0 0 0 0 74 11 1 0 0 0 0 75 13 1 0 0 0 0 76 14 1 0 0 0 0 77 16 1 0 0 0 0 78 17 1 0 0 0 0 79 19 1 0 0 0 0 80 22 1 0 0 0 0 81 24 1 0 0 0 0 39 82 1 1 0 0 0 42 83 1 1 0 0 0 84 43 1 0 0 0 0 44 85 1 1 0 0 0 45 86 1 1 0 0 0 87 46 1 0 0 0 0 88 47 1 0 0 0 0 M END > BMDB0010157 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(OP(O)(O)=O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)OC(=O)CCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C47H86O22P4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)65-39(37-63-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-64-73(61,62)69-44-42(50)45(66-70(52,53)54)47(68-72(58,59)60)46(43(44)51)67-71(55,56)57/h11,13-14,16-17,19,22,24,39,42-47,50-51H,3-10,12,15,18,20-21,23,25-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/b13-11-,16-14-,19-17-,24-22-/t39-,42+,43?,44-,45+,46?,47?/m1/s1 > BECIVKAHRHVYFO-RMDCUWMGSA-N > C47H86O22P4 > 1127.078 > 1126.456122401 > 15 > 159 > 116.61956813523025 > 0 > 9 > 0 > 0 > {[(1S,2S,3S)-2,4-dihydroxy-3-({hydroxy[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.17 > 9.843083159333336 > -3.77 > 0 > 1 > -7 > 0.8765603748764539 > 0.3812215552389957 > -3.689092099062057 > 349.1000000000001 > 275.25890000000015 > 46 > 0 > 1.91e-01 g/l > [(1S,2S,3S)-2,4-dihydroxy-3-{[hydroxy((2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010157 > PIP3(18:1(11Z)/20:3(8Z,11Z,14Z)) $$$$