Mrv1652310031620002D 80 80 0 0 1 0 999 V2000 4.4788 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9747 -2.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1582 -2.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 -0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8520 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0354 -3.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7292 -3.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 -0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9127 -3.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -1.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6065 -4.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -1.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7900 -4.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 -2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 -2.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -1.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6452 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4838 -5.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 -2.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6672 -5.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 -3.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3610 -6.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 -4.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5445 -6.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2383 -7.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 -5.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 -7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 -6.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1155 -8.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 -8.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 -10.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1763 -9.2442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4618 -7.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -8.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7242 -12.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8420 -13.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 -13.0576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9581 -12.5473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1938 -14.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 -13.8741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6452 -7.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7887 -7.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3724 -12.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6081 -13.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 -12.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3840 -14.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 -16.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 -15.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 -14.8443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 -13.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 -13.7721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 -12.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 -11.1183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 -7.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3804 -10.6584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 -9.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3117 -14.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 -14.3845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 -11.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0778 -15.3031 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -14.0783 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0742 -11.4245 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 0.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 -0.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6002 -3.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -3.0567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 -0.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 -2.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 -9.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4903 -13.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9599 -14.4865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 -13.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 -12.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 -13.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5456 -14.6907 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 22 1 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 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 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 > BMDB0010127 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=O)OC[C@]([H])(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)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C45H83O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)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/h11,13,17-18,20,22,37,40-45,48-50H,3-10,12,14-16,19,21,23-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b13-11-,18-17-,22-20-/t37-,40?,41?,42+,43+,44?,45+/m1/s1 > KADWVSIKLGEVBC-OMURFIDVSA-N > C45H83O19P3 > 1021.061 > 1020.474141447 > 13 > 150 > 108.21582937623873 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.58 > 9.439433517333333 > -4.39 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 254.06740000000013 > 43 > 0 > 4.13e-02 g/l > [(1S,2S,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010127 > PIP2(20:3(8Z,11Z,14Z)/16:0) $$$$