1.0 2020-03-25 16:06:07 UTC 2020-05-11 19:21:31 UTC BMDB0096708 PC(18:1(11Z)/14:1(9Z)) 1-Vaccenoyl-2-myristoleoyl-sn-glycero-3-phosphocholine Gpcho(18:1/14:1) Gpcho(18:1n7/14:1n5) Gpcho(18:1W7/14:1W5) Gpcho(32:2) Lecithin PC Aa C32:2 PC(18:1/14:1) PC(18:1n7/14:1n5) PC(18:1W7/14:1W5) PC(32:2) Phosphatidylcholine(18:1/14:1) Phosphatidylcholine(18:1n7/14:1n5) Phosphatidylcholine(18:1W7/14:1W5) Phosphatidylcholine(32:2) 1-(11Z-Octadecenoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphocholine PC(18:1(11Z)/14:1(9Z)) C40H76NO8P 730.0071 729.530854925 trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)azanium trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)azanium [H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h13,15-16,18,38H,6-12,14,17,19-37H2,1-5H3/b15-13-,18-16-/t38-/m1/s1 KVLXYLCYQNSPQA-MIXVWNHBSA-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 logp 5.12 ALOGPS logs -7.43 ALOGPS logp 7.39 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)azanium ChemAxon average_mass 730.0071 ChemAxon mono_mass 729.530854925 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC ChemAxon formula C40H76NO8P ChemAxon inchi InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h13,15-16,18,38H,6-12,14,17,19-37H2,1-5H3/b15-13-,18-16-/t38-/m1/s1 ChemAxon inchikey KVLXYLCYQNSPQA-MIXVWNHBSA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 218.1 ChemAxon polarizability 88.05 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 672976 Specdb::MsMs 672977 Specdb::MsMs 672978 Specdb::MsMs 2365342 Specdb::MsMs 2365343 Specdb::MsMs 2365344 Specdb::MsMs 2487519 Specdb::MsMs 2487520 Specdb::MsMs 2487521 Specdb::MsMs 2543129 Specdb::MsMs 2543130 Specdb::MsMs 2543131 Specdb::MsMs 2596453 Specdb::MsMs 2596454 Specdb::MsMs 2596455 Specdb::MsMs 2757969 Specdb::MsMs 2757970 Specdb::MsMs 2757971 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 53478713 24766729 FDB025256 C00157 PHOSPHATIDYLCHOLINE