1.0 2016-10-03 17:50:10 UTC 2020-05-11 19:45:49 UTC BMDB0009781 BMDB09781 PI(16:0/18:0) 1-Hexadecanoyl-2-octadecanoyl-glycero-3-phospho-(1'-myo-inositol) 1-Palmitoyl-2-stearoyl-sn-glycero-3-phospho-D-myo-inositol 1-Palmitoyl-2-stearoyl-sn-glycero-3-phosphoinositol Phosphatidylinositol(16:0/18:0) Phosphatidylinositol(34:0) PI(34:0) PIno(16:0/18:0) PIno(34:0) 1-Palmitoyl-2-stearoyl-gpi 1-Palmitoyl-2-stearoyl-glycero-3-phospho-(1'-myo-inositol) 1-Palmitoyl-2-stearoyl-glycero-3-phospho-(1’-myo-inositol) GPI(16:0/18:0) GPI(34:0) PI(16:0/18:0) C43H83O13P 839.098 838.557129731 [(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid (2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid 182509-29-1 CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C43H83O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38-43,46-50H,3-34H2,1-2H3,(H,51,52)/t35-,38-,39-,40+,41-,42-,43-/m1/s1 NEXFZIYXCPIHEF-BHIZUYRXSA-N belongs to the class of organic compounds known as 1-phosphatidyl-1d-myo-inositols. These are lipids containing a myo-inositol attached to the phosphate group of a glycerol-3-phosphate moiety, and two acyl chains linked to the glycerol at the O1- and O2- positions, through ester linkages. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoinositols 1-phosphatidyl-1D-myo-inositols Carbonyl compounds Carboxylic acid esters Cyclohexanols Dialkyl phosphates Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Inositol phosphates Organic oxides Polyols 1-phosphatidyl-1d-myo-inositol Alcohol Aliphatic homomonocyclic compound Alkyl phosphate Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclitol or derivatives Cyclohexanol 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 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol Solid logp 7.22 ALOGPS logs -6.04 ALOGPS logp 9.88 ChemAxon pka_strongest_acidic 1.83 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid ChemAxon average_mass 839.098 ChemAxon mono_mass 838.557129731 ChemAxon smiles CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O ChemAxon formula C43H83O13P ChemAxon inchi InChI=1S/C43H83O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38-43,46-50H,3-34H2,1-2H3,(H,51,52)/t35-,38-,39-,40+,41-,42-,43-/m1/s1 ChemAxon inchikey NEXFZIYXCPIHEF-BHIZUYRXSA-N ChemAxon polar_surface_area 209.51 ChemAxon refractivity 219.77 ChemAxon polarizability 99.62 ChemAxon rotatable_bond_count 40 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 3095437 Specdb::MsMs 3095438 Specdb::MsMs 3095439 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 28639240 73223