Mrv1652310031619572D 80 80 0 0 1 0 999 V2000 -4.1473 -0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1901 5.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3032 0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5664 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6796 1.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7869 5.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8355 2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1632 6.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 2.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3837 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 3.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7601 6.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7441 3.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9805 6.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 3.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3569 6.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 2.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 3.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5773 6.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9978 3.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9537 6.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 4.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1741 6.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 4.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 7.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 5.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 6.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1473 7.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0936 5.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 7.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 5.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 7.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 8.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 7.7166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7441 7.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 6.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 9.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 9.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 11.0519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2070 10.2723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8273 10.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 11.2078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9000 8.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 6.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 8.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 9.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 11.6755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 9.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8011 10.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 9.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 11.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 12.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 12.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 9.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 8.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 7.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0936 9.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 6.9065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 10.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 11.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 10.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 10.1164 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 12.1433 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 9.3369 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4323 2.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 2.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 3.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 4.4761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 6.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 8.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 9.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 9.9605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 11.8314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3331 10.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 10.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 11.3637 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 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 17 1 0 0 0 0 69 18 1 0 0 0 0 70 20 1 0 0 0 0 71 22 1 0 0 0 0 72 26 1 0 0 0 0 73 28 1 0 0 0 0 37 74 1 1 0 0 0 75 40 1 0 0 0 0 76 41 1 0 0 0 0 42 77 1 1 0 0 0 43 78 1 1 0 0 0 79 44 1 0 0 0 0 45 80 1 1 0 0 0 M END > BMDB0010041 > bmdb > [H]\C(CCCCCCCC)=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/C45H83O19P3/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/h17-18,20,22,26,28,37,40-45,48-50H,3-16,19,21,23-25,27,29-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b18-17-,22-20-,28-26-/t37-,40?,41?,42+,43+,44?,45+/m1/s1 > UEYZWXKHQLGDSX-JFHKFCEQSA-N > C45H83O19P3 > 1021.061 > 1020.474141447 > 13 > 150 > 109.28871064375397 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.62 > 9.439433517333333 > -4.49 > 0 > 1 > -5 > 1.2072584645996232 > 0.626767162474474 > -3.6679537745918793 > 302.57000000000005 > 254.06740000000013 > 43 > 0 > 3.32e-02 g/l > [(1S,2S,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010041 > PIP2(16:0/20:3(5Z,8Z,11Z)) $$$$