1.0 2016-10-03 17:15:48 UTC 2020-06-04 19:37:05 UTC BMDB0008192 BMDB08192 PC(18:3(6Z,9Z,12Z)/P-16:0) 1-g-Linolenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine 1-gamma-Linolenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine Gpcho(18:3/16:0) Gpcho(18:3n6/16:0) Gpcho(18:3W6/16:0) Gpcho(34:3) Lecithin PC Aa C34:3 PC(18:3/16:0) PC(18:3n6/16:0) PC(18:3W6/16:0) PC(34:3) Phosphatidylcholine(18:3/16:0) Phosphatidylcholine(18:3n6/16:0) Phosphatidylcholine(18:3W6/16:0) Phosphatidylcholine(34:3) C42H78NO7P 740.045 739.551590367 [2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium lecithin CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C InChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,34,37,41H,6-13,15,17-19,21,23-24,26,28-33,35-36,38-40H2,1-5H3/b16-14-,22-20-,27-25-,37-34- XRJDZRCUSSFZDP-LHKYHRLFSA-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 5.83 ALOGPS logs -7.36 ALOGPS logp 8.31 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac [2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium ChemAxon average_mass 740.045 ChemAxon mono_mass 739.551590367 ChemAxon smiles CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C ChemAxon formula C42H78NO7P ChemAxon inchi InChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,34,37,41H,6-13,15,17-19,21,23-24,26,28-33,35-36,38-40H2,1-5H3/b16-14-,22-20-,27-25-,37-34- ChemAxon inchikey XRJDZRCUSSFZDP-LHKYHRLFSA-N ChemAxon polar_surface_area 94.12 ChemAxon refractivity 228.76 ChemAxon polarizability 90.67 ChemAxon rotatable_bond_count 38 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 318868 Specdb::MsMs 318869 Specdb::MsMs 318870 Specdb::MsMs 365803 Specdb::MsMs 365804 Specdb::MsMs 365805 Specdb::MsMs 2313968 Specdb::MsMs 2313969 Specdb::MsMs 2313970 Specdb::MsMs 2620898 Specdb::MsMs 2620899 Specdb::MsMs 2620900 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 24766854 53478823 89523 FDB025382 C00157 PHOSPHATIDYLCHOLINE