1.0 2016-10-03 17:56:02 UTC 2020-05-11 19:48:38 UTC BMDB0009989 BMDB09989 PIP(18:2(9Z,12Z)/20:1(11Z)) {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonate C47H86O16P2 969.137 968.539110685 {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid [(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O InChI=1S/C47H86O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h12,14,17-19,21,39,42-47,50-53H,3-11,13,15-16,20,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b14-12-,19-17-,21-18-/t39-,42?,43?,44?,45-,46-,47+/m1/s1 REMUCMHXRIBHNE-NZGINHHJSA-N belongs to the class of organic compounds known as glycerophosphoinositol phosphates. These are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoinositol phosphates Glycerophosphoinositol phosphates 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 Dialkyl phosphate Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Glycerophosphoinositol Glycerophosphoinositol phosphate 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 6.88 ALOGPS logs -5.34 ALOGPS logp 10.45 ChemAxon pka_strongest_acidic 1.08 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid ChemAxon average_mass 969.137 ChemAxon mono_mass 968.539110685 ChemAxon smiles [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O ChemAxon formula C47H86O16P2 ChemAxon inchi InChI=1S/C47H86O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h12,14,17-19,21,39,42-47,50-53H,3-11,13,15-16,20,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b14-12-,19-17-,21-18-/t39-,42?,43?,44?,45-,46-,47+/m1/s1 ChemAxon inchikey REMUCMHXRIBHNE-NZGINHHJSA-N ChemAxon polar_surface_area 256.04 ChemAxon refractivity 252.4 ChemAxon polarizability 107.46 ChemAxon rotatable_bond_count 43 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge -3 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 1258969 Specdb::MsMs 1258970 Specdb::MsMs 1258971 Specdb::MsMs 1374112 Specdb::MsMs 1374113 Specdb::MsMs 1374114 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