Mrv1652310031619572D 82 82 0 0 1 0 999 V2000 -5.6058 8.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7131 8.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 7.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0895 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2026 8.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3099 8.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 8.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6863 9.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 8.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9067 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0198 8.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2831 9.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 7.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5035 9.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4876 7.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8799 10.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 6.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 6.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 6.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1003 9.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 6.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4767 10.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 7.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6971 10.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 8.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 10.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 8.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2940 10.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 10.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 8.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8908 10.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 8.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 11.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 11.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 11.0975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2671 11.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 9.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 10.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 10.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 12.2195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2927 11.4399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9130 11.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 12.3754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4230 11.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 10.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 10.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 10.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 12.8431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 10.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8868 11.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8033 10.6604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7265 14.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 13.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 14.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 12.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 12.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4876 10.8275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 11.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 10.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 11.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 13.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 11.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 11.2840 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 13.7786 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 11.9077 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1757 9.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 7.3169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 5.6966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 5.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 5.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 6.5068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 7.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4102 9.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 11.9077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 10.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 11.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 12.9990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 12.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 11.5958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 12.5313 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 1 0 0 0 0 17 15 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 16 1 0 0 0 0 22 20 2 0 0 0 0 23 21 1 0 0 0 0 24 22 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 2 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 37 35 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 41 40 1 0 0 0 0 43 40 1 0 0 0 0 43 42 1 0 0 0 0 44 41 1 0 0 0 0 45 42 1 0 0 0 0 45 44 1 0 0 0 0 46 38 2 0 0 0 0 47 39 2 0 0 0 0 48 40 1 0 0 0 0 49 41 1 0 0 0 0 42 50 1 6 0 0 0 59 35 1 0 0 0 0 59 38 1 0 0 0 0 60 36 1 0 0 0 0 37 61 1 1 0 0 0 61 39 1 0 0 0 0 62 44 1 0 0 0 0 45 63 1 6 0 0 0 43 64 1 6 0 0 0 65 51 1 0 0 0 0 65 52 1 0 0 0 0 65 53 2 0 0 0 0 65 62 1 0 0 0 0 66 54 1 0 0 0 0 66 55 1 0 0 0 0 66 56 2 0 0 0 0 66 63 1 0 0 0 0 67 57 1 0 0 0 0 67 58 2 0 0 0 0 67 60 1 0 0 0 0 67 64 1 0 0 0 0 68 11 1 0 0 0 0 69 13 1 0 0 0 0 70 17 1 0 0 0 0 71 18 1 0 0 0 0 72 20 1 0 0 0 0 73 22 1 0 0 0 0 74 26 1 0 0 0 0 75 28 1 0 0 0 0 37 76 1 1 0 0 0 77 40 1 0 0 0 0 78 41 1 0 0 0 0 42 79 1 1 0 0 0 43 80 1 1 0 0 0 81 44 1 0 0 0 0 45 82 1 1 0 0 0 M END > BMDB0010043 > bmdb > [H]C(CCCCC)=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)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/C45H81O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)61-37(35-59-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h11,13,17-18,20,22,26,28,37,40-45,48-50H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b13-11-,18-17-,22-20-,28-26-/t37-,40?,41?,42+,43+,44?,45+/m1/s1 > XEFOVXQFKRPNOF-ZEFUQTELSA-N > C45H81O19P3 > 1019.045 > 1018.458491382 > 13 > 148 > 107.79641675686557 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.61 > 9.077511860666668 > -4.41 > 0 > 1 > -5 > 1.2072584645996232 > 0.626767162474474 > -3.6679537745918793 > 302.57000000000005 > 255.18400000000014 > 42 > 0 > 3.98e-02 g/l > [(1S,2S,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010043 > PIP2(16:0/20:4(5Z,8Z,11Z,14Z)) $$$$