1.0 2016-10-03 17:17:19 UTC 2020-06-04 19:27:21 UTC BMDB0008260 BMDB08260 PC(18:4(6Z,9Z,12Z,15Z)/P-18:1(11Z)) Glycerophosphocholine 1-(6Z,9Z,12Z,15Z-Octadecatetraenoyl)-2-(1Z,11Z-octadecadienyl)-sn-glycero-3-phosphocholine Glycerophosphocholine(18:4(6Z,9Z,12Z,15Z)/p-18:1(11Z)) PC(18:5) Gpcho(18:5) Phosphatidylcholine(18:5) PC(18:4/P-18:1) Gpcho(18:4/p-18:1) Phosphatidylcholine(18:4/p-18:1) C44H78NO7P 764.0664 763.551590367 trimethyl[2-({2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato}oxy)ethyl]azanium lecithin CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C InChI=1S/C44H78NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15-18,21,23,27,29,36,39,43H,6-8,10,12-14,19-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,18-16-,23-21-,29-27-,39-36- JCIBOIAZHLGPOT-BEDVMKBTSA-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 5.96 ALOGPS logs -7.34 ALOGPS logp 8.48 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac trimethyl[2-({2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato}oxy)ethyl]azanium ChemAxon average_mass 764.0664 ChemAxon mono_mass 763.551590367 ChemAxon smiles CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C ChemAxon formula C44H78NO7P ChemAxon inchi InChI=1S/C44H78NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15-18,21,23,27,29,36,39,43H,6-8,10,12-14,19-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,18-16-,23-21-,29-27-,39-36- ChemAxon inchikey JCIBOIAZHLGPOT-BEDVMKBTSA-N ChemAxon polar_surface_area 94.12 ChemAxon refractivity 240.19 ChemAxon polarizability 91.8 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 314443 Specdb::MsMs 314444 Specdb::MsMs 314445 Specdb::MsMs 360190 Specdb::MsMs 360191 Specdb::MsMs 360192 Specdb::MsMs 2815351 Specdb::MsMs 2815352 Specdb::MsMs 2815353 Specdb::MsMs 2893394 Specdb::MsMs 2893395 Specdb::MsMs 2893396 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 53478875 89358 FDB025450