1.0 2016-10-03 18:00:39 UTC 2020-05-11 19:50:47 UTC BMDB0010146 BMDB10146 PIP2(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) {[(1S,2S,3S)-3-({[(2R)-3-[(7Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonate C47H83O19P3 1045.083 1044.474141447 {[(1S,2S,3S)-3-({[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid [(1S,2S,3S)-3-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])CCCCCC(=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)CCCCCCCCCCCCCCC InChI=1S/C47H83O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2)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/h5,7,11,13,17-18,20-21,24-25,39,42-47,50-52H,3-4,6,8-10,12,14-16,19,22-23,26-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b7-5-,13-11-,18-17-,21-20-,25-24-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 VRWOUYFWRZJTCC-MSLORAMDSA-N Solid logp 5.92 ALOGPS logs -4.53 ALOGPS logp 9.6 ChemAxon pka_strongest_acidic 0.63 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac {[(1S,2S,3S)-3-({[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid ChemAxon average_mass 1045.083 ChemAxon mono_mass 1044.474141447 ChemAxon smiles [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])CCCCCC(=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)CCCCCCCCCCCCCCC ChemAxon formula C47H83O19P3 ChemAxon inchi InChI=1S/C47H83O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2)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/h5,7,11,13,17-18,20-21,24-25,39,42-47,50-52H,3-4,6,8-10,12,14-16,19,22-23,26-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b7-5-,13-11-,18-17-,21-20-,25-24-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 ChemAxon inchikey VRWOUYFWRZJTCC-MSLORAMDSA-N ChemAxon polar_surface_area 302.57 ChemAxon refractivity 265.5 ChemAxon polarizability 110.15 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 1259602 Specdb::MsMs 1259603 Specdb::MsMs 1259604 Specdb::MsMs 1374730 Specdb::MsMs 1374731 Specdb::MsMs 1374732 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