1.0 2016-10-03 17:16:42 UTC 2020-05-11 18:42:57 UTC BMDB0008230 BMDB08230 PC(18:4(6Z,9Z,12Z,15Z)/14:1(9Z)) 1-Stearidonoyl-2-myristoleoyl-sn-glycero-3-phosphocholine Gpcho(18:4/14:1) Gpcho(18:4n3/14:1n5) Gpcho(18:4W3/14:1W5) Gpcho(32:5) Lecithin PC(18:4/14:1) PC(18:4n3/14:1n5) PC(18:4W3/14:1W5) PC(32:5) Phosphatidylcholine(18:4/14:1) Phosphatidylcholine(18:4n3/14:1n5) Phosphatidylcholine(18:4W3/14:1W5) Phosphatidylcholine(32:5) 1-(6Z,9Z,12Z,15Z-Octadecatetraenoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphocholine PC(18:4(6Z,9Z,12Z,15Z)/14:1(9Z)) C40H70NO8P 723.9595 723.483904733 trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium lecithin CCCC\C=C/CCCCCCCC(=O)O[C@]([H])(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/C40H70NO8P/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/h8,10,13-16,19-20,23-24,38H,6-7,9,11-12,17-18,21-22,25-37H2,1-5H3/b10-8-,15-13-,16-14-,20-19-,24-23-/t38-/m1/s1 QDKAPSZFNPPDNB-YVSASQHNSA-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 Diacylglycerophosphocholines Solid logp 4.76 ALOGPS logs -7.32 ALOGPS logp 6.3 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium ChemAxon average_mass 723.9595 ChemAxon mono_mass 723.483904733 ChemAxon smiles CCCC\C=C/CCCCCCCC(=O)O[C@]([H])(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 C40H70NO8P ChemAxon inchi InChI=1S/C40H70NO8P/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/h8,10,13-16,19-20,23-24,38H,6-7,9,11-12,17-18,21-22,25-37H2,1-5H3/b10-8-,15-13-,16-14-,20-19-,24-23-/t38-/m1/s1 ChemAxon inchikey QDKAPSZFNPPDNB-YVSASQHNSA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 221.45 ChemAxon polarizability 83.72 ChemAxon rotatable_bond_count 35 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 595075 Specdb::MsMs 595076 Specdb::MsMs 595077 Specdb::MsMs 2517606 Specdb::MsMs 2517607 Specdb::MsMs 2517608 Specdb::MsMs 2566976 Specdb::MsMs 2566977 Specdb::MsMs 2566978 Specdb::MsMs 2774465 Specdb::MsMs 2774466 Specdb::MsMs 2774467 Specdb::MsMs 3044785 Specdb::MsMs 3044786 Specdb::MsMs 3044787 Specdb::MsMs 3099457 Specdb::MsMs 3099458 Specdb::MsMs 3099459 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 24766892 52922885 FDB025420 C00157 PHOSPHATIDYLCHOLINE