Mrv1652310031620002D 86 86 0 0 1 0 999 V2000 0.5424 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8653 7.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0457 7.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 0.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5540 6.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 1.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7344 6.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2427 5.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 3.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4231 6.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 3.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9314 5.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 3.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1118 5.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 2.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7840 6.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 2.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 3.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9645 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2276 3.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 4.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6366 7.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 4.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8171 7.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5719 4.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4893 7.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2441 5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6697 8.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3419 8.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 7.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5223 8.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8998 7.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1945 9.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 9.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8998 11.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2276 10.6079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5719 8.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 9.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4242 12.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 12.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 13.2001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3329 12.3805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9920 13.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 13.6918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7524 8.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8832 9.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 11.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 12.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 13.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 12.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 14.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 13.2001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 15.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9446 14.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 15.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4246 12.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 12.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 9.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 11.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0471 10.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 13.8557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 14.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9953 11.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 13.5279 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 14.8392 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 12.2166 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 3.2264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 4.5513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2592 4.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6201 4.8352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 2.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2441 2.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5554 2.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5389 3.9835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 4.2674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4246 5.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 10.7025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 11.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 13.0362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 14.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 12.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 12.8723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 14.1836 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 22 2 0 0 0 0 24 21 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 2 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 11 1 0 0 0 0 71 13 1 0 0 0 0 72 14 1 0 0 0 0 73 16 1 0 0 0 0 74 17 1 0 0 0 0 75 19 1 0 0 0 0 76 22 1 0 0 0 0 77 23 1 0 0 0 0 78 27 1 0 0 0 0 79 29 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 > BMDB0010134 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\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])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O > InChI=1S/C47H83O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)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/h11,13-14,16-17,19,22-23,27,29,39,42-47,50-52H,3-10,12,15,18,20-21,24-26,28,30-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,16-14-,19-17-,23-22-,29-27-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > XPMKHMDELDTARN-YNPNMEHLSA-N > C47H83O19P3 > 1045.083 > 1044.474141447 > 13 > 152 > 109.32021580139582 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.94 > 9.604727533999998 > -4.59 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 265.50260000000014 > 43 > 0 > 2.71e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010134 > PIP2(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)) $$$$