1.0 2016-10-03 17:58:42 UTC 2020-05-11 19:49:52 UTC BMDB0010080 BMDB10080 PIP2(18:1(11Z)/20:1(11Z)) {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonate C47H89O19P3 1051.131 1050.52109164 {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=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)CCCCCCCCC\C([H])=C(\[H])CCCCCCCC InChI=1S/C47H89O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h14,16-17,19,39,42-47,50-52H,3-13,15,18,20-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b16-14-,19-17-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 CQXXCKGFDYPCTH-GLSQXXCWSA-N Solid logp 5.90 ALOGPS logs -4.83 ALOGPS logp 10.69 ChemAxon pka_strongest_acidic 0.63 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid ChemAxon average_mass 1051.131 ChemAxon mono_mass 1050.52109164 ChemAxon smiles [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=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)CCCCCCCCC\C([H])=C(\[H])CCCCCCCC ChemAxon formula C47H89O19P3 ChemAxon inchi InChI=1S/C47H89O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h14,16-17,19,39,42-47,50-52H,3-13,15,18,20-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b16-14-,19-17-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 ChemAxon inchikey CQXXCKGFDYPCTH-GLSQXXCWSA-N ChemAxon polar_surface_area 302.57 ChemAxon refractivity 262.15 ChemAxon polarizability 114.53 ChemAxon rotatable_bond_count 46 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 1248466 Specdb::MsMs 1248467 Specdb::MsMs 1248468 Specdb::MsMs 1363786 Specdb::MsMs 1363787 Specdb::MsMs 1363788 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