1.0 2016-09-30 23:49:20 UTC 2020-06-04 20:00:33 UTC BMDB0008030 BMDB08030 PC(16:1(9Z)/P-18:1(9Z)) Glycerophosphocholine 1-(9Z-Hexadecenoyl)-2-(1Z,9Z-octadecadienyl)-sn-glycero-3-phosphocholine Glycerophosphocholine(16:1(9Z)/p-18:1(9Z)) PC(16:2) Gpcho(16:2) Phosphatidylcholine(16:2) PC(16:1/P-18:1) Gpcho(16:1/p-18:1) Phosphatidylcholine(16:1/p-18:1) C42H80NO7P 742.0609 741.567240431 [2-({3-[(9Z)-hexadec-9-enoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium lecithin CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-41(40-50-51(45,46)49-38-36-43(3,4)5)39-48-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h17,19-21,34,37,41H,6-16,18,22-33,35-36,38-40H2,1-5H3/b19-17-,21-20-,37-34- UMCQOQMEDBTSBS-YJTQHARMSA-N belongs to the class of organic compounds known as 1-acyl,2-(1z-alkenyl)-glycerophosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O1-position, and one 1Z-alkenyl chain attached through an ether linkage at the O2-position. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl,2-(1Z-alkenyl)-glycerophosphocholines Amines Carbonyl compounds Carboxylic acid esters Dialkyl phosphates Fatty acid esters Glycerol vinyl ethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organic salts Organopnictogen compounds Phosphocholines Tetraalkylammonium salts 1-acyl,2-(1z-alkenyl)-glycerophosphocholine Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl phosphate Fatty acid ester Fatty acyl Glycerol vinyl 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 Solid logp 5.85 ALOGPS logs -7.48 ALOGPS logp 8.67 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac [2-({3-[(9Z)-hexadec-9-enoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium ChemAxon average_mass 742.0609 ChemAxon mono_mass 741.567240431 ChemAxon smiles CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C ChemAxon formula C42H80NO7P ChemAxon inchi InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-41(40-50-51(45,46)49-38-36-43(3,4)5)39-48-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h17,19-21,34,37,41H,6-16,18,22-33,35-36,38-40H2,1-5H3/b19-17-,21-20-,37-34- ChemAxon inchikey UMCQOQMEDBTSBS-YJTQHARMSA-N ChemAxon polar_surface_area 94.12 ChemAxon refractivity 227.64 ChemAxon polarizability 91.21 ChemAxon rotatable_bond_count 39 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 234168 Specdb::MsMs 314293 Specdb::MsMs 314294 Specdb::MsMs 314295 Specdb::MsMs 360022 Specdb::MsMs 360023 Specdb::MsMs 360024 Specdb::MsMs 2360216 Specdb::MsMs 2360217 Specdb::MsMs 2360218 Specdb::MsMs 2604932 Specdb::MsMs 2604933 Specdb::MsMs 2604934 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 53478699 89668