1.0 2016-10-03 17:50:44 UTC 2020-05-11 19:46:07 UTC BMDB0009802 BMDB09802 PI(16:2(9Z,12Z)/16:0) [(2R)-3-[(9Z,12Z)-Hexadeca-9,12-dienoyloxy]-2-(hexadecanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinate C41H75O13P 807.012 806.494529473 [(2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(hexadecanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid (2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(hexadecanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid [H]\C(CCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C41H75O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,33,36-41,44-48H,3-6,8,10-12,14,16-32H2,1-2H3,(H,49,50)/b9-7-,15-13-/t33-,36?,37-,38?,39-,40?,41-/m1/s1 BZUNGYVNIWPISD-KCVSMBFKSA-N belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoinositols Phosphatidylinositols Carbonyl compounds Carboxylic acid esters Cyclohexanols Dialkyl phosphates Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Inositol phosphates Organic oxides 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 Hydrocarbon derivative Inositol phosphate Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organooxygen compound Phosphoric acid ester Polyol Secondary alcohol Aliphatic homomonocyclic compounds Solid logp 6.57 ALOGPS logs -5.72 ALOGPS logp 8.27 ChemAxon pka_strongest_acidic 1.83 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [(2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(hexadecanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid ChemAxon average_mass 807.012 ChemAxon mono_mass 806.494529473 ChemAxon smiles [H]\C(CCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C41H75O13P ChemAxon inchi InChI=1S/C41H75O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,33,36-41,44-48H,3-6,8,10-12,14,16-32H2,1-2H3,(H,49,50)/b9-7-,15-13-/t33-,36?,37-,38?,39-,40?,41-/m1/s1 ChemAxon inchikey BZUNGYVNIWPISD-KCVSMBFKSA-N ChemAxon polar_surface_area 209.51 ChemAxon refractivity 212.8 ChemAxon polarizability 91.47 ChemAxon rotatable_bond_count 36 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge -1 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 1282204 Specdb::MsMs 1282205 Specdb::MsMs 1282206 Specdb::MsMs 1397062 Specdb::MsMs 1397063 Specdb::MsMs 1397064 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