Mrv1652310031619582D 86 86 0 0 1 0 999 V2000 0.8528 -4.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9490 0.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 -3.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6789 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 -3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2190 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -2.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9490 -1.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 -2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4891 -2.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2190 -3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7591 -3.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 -2.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4891 -4.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 -1.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6789 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 -2.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 -3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4089 -5.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1979 -3.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5988 -5.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 -4.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3287 -6.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5186 -6.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8476 -5.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2485 -7.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 -6.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4384 -7.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 -7.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1684 -8.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 -7.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3582 -8.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 -8.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 -10.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 -11.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1979 -10.5035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0882 -9.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 -9.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 -12.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -13.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 -12.7057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1099 -12.1656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4217 -13.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 -13.5158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6283 -10.0358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 -8.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5131 -11.8955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 -13.5158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 -12.4356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 -14.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 -15.6456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1367 -15.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 -14.7101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 -15.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 -15.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -10.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 -10.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 -9.5681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 -11.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 -9.8799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 -14.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 -14.0559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 -11.3555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 -14.8660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1744 -14.8660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 -10.8154 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 -3.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 -1.9285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 -0.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5693 -3.7994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0292 -5.3585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 -1.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 -2.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 -3.7994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 -5.3585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 -11.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -12.7057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 -14.0559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 -13.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 -11.8955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 -12.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 -14.3259 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 2 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 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 6 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 5 1 0 0 0 0 71 7 1 0 0 0 0 72 11 1 0 0 0 0 73 13 1 0 0 0 0 74 14 1 0 0 0 0 75 16 1 0 0 0 0 76 17 1 0 0 0 0 77 19 1 0 0 0 0 78 22 1 0 0 0 0 79 24 1 0 0 0 0 39 80 1 6 0 0 0 81 42 1 0 0 0 0 82 43 1 0 0 0 0 44 83 1 1 0 0 0 45 84 1 1 0 0 0 85 46 1 0 0 0 0 47 86 1 1 0 0 0 M END > BMDB0010084 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C([H])=C(\[H])CCCCCC)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 > InChI=1S/C47H83O19P3/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/h5,7,11,13-14,16-17,19,22,24,39,42-47,50-52H,3-4,6,8-10,12,15,18,20-21,23,25-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b7-5-,13-11-,16-14-,19-17-,24-22-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > SSCRTWFGIHJXEM-FFEICELCSA-N > C47H83O19P3 > 1045.083 > 1044.474141447 > 13 > 152 > 111.38098562492081 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.91 > 9.604727533999998 > -4.52 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 265.50260000000014 > 43 > 0 > 3.15e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010084 > PIP2(18:1(11Z)/20:4(8Z,11Z,14Z,17Z)) $$$$