1.0 2016-10-03 17:23:35 UTC 2020-05-11 18:47:06 UTC BMDB0008530 BMDB08530 PC(22:0/18:0) GPCho(22:0/18:0) PC(40:0) Phosphatidylcholine(22:0/18:0) Lecithin 1-Behenoyl-2-stearoyl-sn-glycero-3-phosphocholine Phosphatidylcholine(40:0) 1-Docosanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine GPCho(40:0) PC(22:0/18:0) C48H96NO8P 846.2515 845.687355565 (2-{[(2R)-3-(docosanoyloxy)-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium lecithin [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C48H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3/t46-/m1/s1 XOEFPTAEGQLDQS-YACUFSJGSA-N belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines Amines Carbonyl compounds Carboxylic acid esters Dialkyl phosphates Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Phosphocholines Tetraalkylammonium salts Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Diacylglycero-3-phosphocholine Dialkyl phosphate Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative 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 Diacylglycerophosphocholines Solid logp 6.37 ALOGPS logs -7.69 ALOGPS logp 11.67 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac (2-{[(2R)-3-(docosanoyloxy)-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium ChemAxon average_mass 846.2515 ChemAxon mono_mass 845.687355565 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C48H96NO8P ChemAxon inchi InChI=1S/C48H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3/t46-/m1/s1 ChemAxon inchikey XOEFPTAEGQLDQS-YACUFSJGSA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 252.67 ChemAxon polarizability 108.46 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::CMs 241022 Specdb::MsMs 686509 Specdb::MsMs 686510 Specdb::MsMs 686511 Specdb::MsMs 2593381 Specdb::MsMs 2593382 Specdb::MsMs 2593383 Specdb::MsMs 2652437 Specdb::MsMs 2652438 Specdb::MsMs 2652439 Specdb::MsMs 2693381 Specdb::MsMs 2693382 Specdb::MsMs 2693383 Specdb::MsMs 3037874 Specdb::MsMs 3037875 Specdb::MsMs 3037876 Specdb::MsMs 3105542 Specdb::MsMs 3105543 Specdb::MsMs 3105544 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 24779107 FDB025720