1.0 2016-10-03 17:58:02 UTC 2020-05-11 19:49:34 UTC BMDB0010059 BMDB10059 PIP2(18:0/16:0) {[(1S,2S,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonate C43H85O19P3 999.055 998.489791511 {[(1S,2S,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid [(1S,2S,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(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/C43H85O19P3/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)57-33-35(59-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-58-65(55,56)62-41-38(46)39(47)42(60-63(49,50)51)43(40(41)48)61-64(52,53)54/h35,38-43,46-48H,3-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/t35-,38?,39?,40+,41+,42?,43+/m1/s1 CIKAEWLGOIVQBP-AOTOSMENSA-N Solid logp 5.01 ALOGPS logs -4.27 ALOGPS logp 9.64 ChemAxon pka_strongest_acidic 0.63 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac {[(1S,2S,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid ChemAxon average_mass 999.055 ChemAxon mono_mass 998.489791511 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(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 ChemAxon formula C43H85O19P3 ChemAxon inchi InChI=1S/C43H85O19P3/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)57-33-35(59-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-58-65(55,56)62-41-38(46)39(47)42(60-63(49,50)51)43(40(41)48)61-64(52,53)54/h35,38-43,46-48H,3-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/t35-,38?,39?,40+,41+,42?,43+/m1/s1 ChemAxon inchikey CIKAEWLGOIVQBP-AOTOSMENSA-N ChemAxon polar_surface_area 302.57 ChemAxon refractivity 241.52 ChemAxon polarizability 108.23 ChemAxon rotatable_bond_count 44 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 1299100 Specdb::MsMs 1299101 Specdb::MsMs 1299102 Specdb::MsMs 1413709 Specdb::MsMs 1413710 Specdb::MsMs 1413711 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