Mrv1652310031619592D 82 82 0 0 1 0 999 V2000 -3.1830 -1.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9848 4.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 -0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1747 4.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6346 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 0.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8244 3.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2843 3.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 -0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4742 3.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 0.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9341 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1240 2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 1.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3276 1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0438 3.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 2.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7738 4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 3.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9636 4.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 3.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6936 5.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8835 5.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 4.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6134 6.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 5.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8033 6.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 5.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5332 7.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 7.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 9.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6429 8.5161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8328 6.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 7.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 10.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 11.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 11.9237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2554 11.1136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0081 12.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 12.4638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0226 6.6452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 6.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 10.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 11.1136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1908 12.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 11.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 13.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1747 12.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 13.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 14.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 14.3541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5332 9.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 8.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 7.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 9.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 8.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3844 12.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 13.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8790 10.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 12.4638 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 13.8141 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 9.7634 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -0.8385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -0.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2042 1.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5839 2.2797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 0.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 1.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 3.3711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 4.6183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 8.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 10.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 11.9237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 12.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0349 11.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6317 11.6537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 13.0039 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 18 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 2 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 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 6 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 14 1 0 0 0 0 71 16 1 0 0 0 0 72 17 1 0 0 0 0 73 19 1 0 0 0 0 74 23 1 0 0 0 0 75 25 1 0 0 0 0 37 76 1 6 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 > BMDB0010109 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCC\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/C45H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)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/h11,13-14,16-17,19,23,25,37,40-45,48-50H,3-10,12,15,18,20-22,24,26-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b13-11-,16-14-,19-17-,25-23-/t37-,40?,41?,42+,43+,44?,45+/m1/s1 > LWJUMRDFYPAWFZ-KZCWOIIBSA-N > C45H81O19P3 > 1019.045 > 1018.458491382 > 13 > 148 > 106.52368490087629 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.58 > 9.077511860666668 > -4.35 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 255.1840000000001 > 42 > 0 > 4.58e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010109 > PIP2(18:3(6Z,9Z,12Z)/18:1(11Z)) $$$$