1.0 2020-03-25 16:06:32 UTC 2020-05-11 19:21:35 UTC BMDB0096713 PC(O-20:0/20:0) 1-Arachidyl-2-arachidonyl-sn-glycero-3-phosphocholine Gpcho(20:0/20:0) Gpcho(40:0) Lecithin PC Ae C40:0 PC(20:0/20:0) PC(40:0) PC(O-40:0) Phosphatidylcholine(20:0/20:0) Phosphatidylcholine(40:0) 1-Eicosanyl-2-eicosanoyl-sn-glycero-3-phosphocholine PC(o-20:0/20:0) C48H98NO7P 832.268 831.708091007 (2-{[(2R)-2-(icosanoyloxy)-3-(icosyloxy)propyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2R)-2-(icosanoyloxy)-3-(icosyloxy)propyl phosphono]oxy}ethyl)trimethylazanium [H][C@@](COCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC InChI=1S/C48H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h47H,6-46H2,1-5H3/t47-/m1/s1 OZQMKPUQMDJPII-QZNUWAOFSA-N belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-alkyl,2-acylglycero-3-phosphocholines Amines Carbonyl compounds Carboxylic acid esters Dialkyl ethers Dialkyl phosphates Fatty acid esters Glycerol ethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organic salts Organopnictogen compounds Phosphocholines Tetraalkylammonium salts 1-alkyl,2-acylglycero-3-phosphocholine Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dialkyl phosphate Ether Fatty acid ester Fatty acyl Glycerol ether Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphocholine Phosphoric acid ester Quaternary ammonium salt Tetraalkylammonium salt Aliphatic acyclic compounds 1-alkyl,2-acylglycerophosphocholines logp 6.70 ALOGPS logs -7.68 ALOGPS logp 12.05 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2-{[(2R)-2-(icosanoyloxy)-3-(icosyloxy)propyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 832.268 ChemAxon mono_mass 831.708091007 ChemAxon smiles [H][C@@](COCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC ChemAxon formula C48H98NO7P ChemAxon inchi InChI=1S/C48H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h47H,6-46H2,1-5H3/t47-/m1/s1 ChemAxon inchikey OZQMKPUQMDJPII-QZNUWAOFSA-N ChemAxon polar_surface_area 94.12 ChemAxon refractivity 252.92 ChemAxon polarizability 108.75 ChemAxon rotatable_bond_count 48 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 2273913 Specdb::MsMs 2273914 Specdb::MsMs 2273915 Specdb::MsMs 2395923 Specdb::MsMs 2395924 Specdb::MsMs 2395925 Specdb::MsMs 2539739 Specdb::MsMs 2539740 Specdb::MsMs 2539741 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 FDB029441 52923844