Mrv1652310031620002D 84 84 0 0 1 0 999 V2000 0.0012 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0588 5.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 0.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2662 5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 1.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6717 5.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8791 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 1.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2846 5.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 1.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4920 5.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 2.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8975 4.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 1.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1049 4.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5472 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5104 4.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3491 3.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 3.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7178 4.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 3.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1693 3.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5196 5.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 4.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7270 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 4.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5288 6.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 5.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7362 6.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5380 7.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 6.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7454 7.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 7.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5472 8.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1693 9.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 10.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 9.7535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7730 7.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 8.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 11.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 12.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 12.7730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2020 11.9803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0579 13.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 13.3674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9804 8.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 8.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 10.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 12.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 12.9711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 12.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 14.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 13.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 15.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 13.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 14.5564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 12.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3757 11.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 8.3806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 10.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 9.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 13.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 14.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 11.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 13.5656 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 14.3582 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 11.5840 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.3399 2.3171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7086 3.5755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9435 3.9188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1233 4.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 2.7747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 2.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 3.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 5.2916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 9.9823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 11.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 12.9711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 13.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 12.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6299 12.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 13.9619 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 1 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 2 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 17 1 0 0 0 0 71 18 1 0 0 0 0 72 19 1 0 0 0 0 73 21 1 0 0 0 0 74 22 1 0 0 0 0 75 23 1 0 0 0 0 76 27 1 0 0 0 0 77 29 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 > BMDB0010125 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])CCCCCCCC)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/C47H85O19P3/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/h17-19,21-23,27,29,39,42-47,50-52H,3-16,20,24-26,28,30-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b19-17-,21-18-,23-22-,29-27-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > ZUTBRVYNMSEYOI-REHHUEIPSA-N > C47H85O19P3 > 1047.099 > 1046.489791511 > 13 > 154 > 111.98673587842791 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.98 > 9.966649190666669 > -4.63 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 264.38600000000014 > 44 > 0 > 2.46e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010125 > PIP2(20:3(5Z,8Z,11Z)/18:1(9Z)) $$$$