Mrv1652310031619592D 82 82 0 0 1 0 999 V2000 -6.1875 1.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2440 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 -0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 -0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -3.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 -3.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3309 -2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3309 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -3.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -3.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 -5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -6.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 -6.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 -7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 -9.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -10.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -9.5388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4730 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -8.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 -11.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 -12.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 -12.5072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6151 -11.7927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4401 -13.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -13.2217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1875 -8.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -7.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 -11.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 -12.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 -12.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 -13.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 -14.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5026 -13.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -14.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -15.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 -15.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -9.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 -9.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 -8.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -10.7763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -9.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 -13.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 -13.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 -11.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 -13.9362 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -14.6506 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -10.3638 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 0.3612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -2.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3309 -0.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -2.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0454 -1.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 -2.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0454 -3.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -2.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 -9.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 -11.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 -13.2217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -13.2217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -11.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 -12.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 -13.9362 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 2 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 18 2 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 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 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 12 1 0 0 0 0 70 13 1 0 0 0 0 71 14 1 0 0 0 0 72 17 1 0 0 0 0 73 18 1 0 0 0 0 74 19 1 0 0 0 0 75 20 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 > BMDB0010102 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=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)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > 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/h11-14,17-20,37,40-45,48-50H,3-10,15-16,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b13-11-,14-12-,19-17-,20-18-/t37-,40?,41?,42+,43+,44?,45+/m1/s1 > ODXZZSHJUFXCGG-FGVWENLWSA-N > C45H81O19P3 > 1019.045 > 1018.458491382 > 13 > 148 > 107.10181096985157 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.57 > 9.077511860666668 > -4.35 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 255.1840000000001 > 42 > 0 > 4.51e-02 g/l > [(1S,2S,3S)-3-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010102 > PIP2(18:2(9Z,12Z)/18:2(9Z,12Z)) $$$$