1.0 2016-10-03 17:57:33 UTC 2020-05-11 19:49:21 UTC BMDB0010043 BMDB10043 PIP2(16:0/20:4(5Z,8Z,11Z,14Z)) {[(1S,2S,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonate C45H81O19P3 1019.045 1018.458491382 {[(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 [(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 [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 Solid logp 5.61 ALOGPS logs -4.41 ALOGPS logp 9.08 ChemAxon pka_strongest_acidic 0.63 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac {[(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 ChemAxon average_mass 1019.045 ChemAxon mono_mass 1018.458491382 ChemAxon smiles [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 ChemAxon formula C45H81O19P3 ChemAxon inchi 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 ChemAxon inchikey XEFOVXQFKRPNOF-ZEFUQTELSA-N ChemAxon polar_surface_area 302.57 ChemAxon refractivity 255.18 ChemAxon polarizability 107.8 ChemAxon rotatable_bond_count 42 ChemAxon acceptor_count 13 ChemAxon donor_count 8 ChemAxon physiological_charge -5 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1271653 Specdb::MsMs 1271654 Specdb::MsMs 1271655 Specdb::MsMs 1386661 Specdb::MsMs 1386662 Specdb::MsMs 1386663 All Tissues Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Brain Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 BMDBP01328 Profilin-1 P02584 PFN1 Enzyme BMDBP01329 Profilin-2 Q09430 PFN2 Enzyme BMDBP01330 Unconventional myosin-Ic Q27966 MYO1C Enzyme BMDBP01331 Arf-GAP with coiled-coil, ANK repeat and PH domain-containing protein 1 A5PK26 ACAP1 Enzyme BMDBP01332 Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 O97902 ASAP1 Enzyme