1.0 2016-10-03 17:57:51 UTC 2020-05-11 19:49:29 UTC BMDB0010053 BMDB10053 PIP2(16:1(9Z)/18:0) {[(1S,2S,3S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonate C43H83O19P3 997.039 996.474141447 {[(1S,2S,3S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid [(1S,2S,3S)-3-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid [H]\C(CCCCCC)=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)CCCCCCCCCCCCCCCCC InChI=1S/C43H83O19P3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)59-35(33-57-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)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/h14,16,35,38-43,46-48H,3-13,15,17-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/b16-14-/t35-,38?,39?,40+,41+,42?,43+/m1/s1 MTJFVJARZNZQPD-JSCTYUCYSA-N belongs to the class of organic compounds known as phosphatidylinositol-4,5-bisphosphates. These are phosphatidylinositol bisphosphates in which the two phosphate groups are at C-4 and C-5 of the inositol moiety. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoinositol phosphates Phosphatidylinositol-4,5-bisphosphates Carbonyl compounds Carboxylic acid esters Cyclohexanols Dialkyl phosphates Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Inositol phosphates Monoalkyl phosphates Organic oxides Phosphatidylinositols Polyols Alcohol Aliphatic homomonocyclic compound Alkyl phosphate Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclitol or derivatives Cyclohexanol Diacylglycerophosphoinositol Diacylglycerophosphoinositol-4,5-bisphosphate Dialkyl phosphate Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Glycerophosphoinositol Hydrocarbon derivative Inositol phosphate Monoalkyl phosphate Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organooxygen compound Phosphoric acid ester Polyol Secondary alcohol Aliphatic homomonocyclic compounds Solid logp 5.00 ALOGPS logs -4.14 ALOGPS logp 9.27 ChemAxon pka_strongest_acidic 0.63 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac {[(1S,2S,3S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid ChemAxon average_mass 997.039 ChemAxon mono_mass 996.474141447 ChemAxon smiles [H]\C(CCCCCC)=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)CCCCCCCCCCCCCCCCC ChemAxon formula C43H83O19P3 ChemAxon inchi InChI=1S/C43H83O19P3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)59-35(33-57-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)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/h14,16,35,38-43,46-48H,3-13,15,17-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/b16-14-/t35-,38?,39?,40+,41+,42?,43+/m1/s1 ChemAxon inchikey MTJFVJARZNZQPD-JSCTYUCYSA-N ChemAxon polar_surface_area 302.57 ChemAxon refractivity 242.63 ChemAxon polarizability 107.52 ChemAxon rotatable_bond_count 43 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 1309480 Specdb::MsMs 1309481 Specdb::MsMs 1309482 Specdb::MsMs 1423981 Specdb::MsMs 1423982 Specdb::MsMs 1423983 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