1.0 2016-10-03 17:23:27 UTC 2020-06-04 19:39:43 UTC BMDB0008523 BMDB08523 PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(11Z)) Glycerophosphocholine 1-(5Z,8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-(1Z,11Z-octadecadienyl)-sn-glycero-3-phosphocholine Glycerophosphocholine(20:5(5Z,8Z,11Z,14Z,17Z)/p-18:1(11Z)) PC(20:6) gpcho(20:6) Phosphatidylcholine(20:6) PC(20:5/P-18:1) gpcho(20:5/P-18:1) Phosphatidylcholine(20:5/p-18:1) C46H80NO7P 790.1037 789.567240431 [2-({3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium lecithin CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,31,33,38,41,45H,6-7,9,11-13,15,18,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,27-25-,33-31-,41-38- WDNOQSUMHJTAOV-RAUWIWGKSA-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 6.11 ALOGPS logs -7.33 ALOGPS logp 9 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac [2-({3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium ChemAxon average_mass 790.1037 ChemAxon mono_mass 789.567240431 ChemAxon smiles CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C ChemAxon formula C46H80NO7P ChemAxon inchi InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,31,33,38,41,45H,6-7,9,11-13,15,18,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,27-25-,33-31-,41-38- ChemAxon inchikey WDNOQSUMHJTAOV-RAUWIWGKSA-N ChemAxon polar_surface_area 94.12 ChemAxon refractivity 250.51 ChemAxon polarizability 94.34 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::MsMs 292084 Specdb::MsMs 292085 Specdb::MsMs 292086 Specdb::MsMs 332185 Specdb::MsMs 332186 Specdb::MsMs 332187 Specdb::MsMs 2791790 Specdb::MsMs 2791791 Specdb::MsMs 2791792 Specdb::MsMs 2917085 Specdb::MsMs 2917086 Specdb::MsMs 2917087 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 24767184 89065 53479143