1.0 2016-10-03 17:15:08 UTC 2020-05-11 18:42:02 UTC BMDB0008164 BMDB08164 PC(18:3(6Z,9Z,12Z)/14:1(9Z)) Phosphatidylcholine(18:3/14:1) GPCho(32:4) 1-g-Linolenoyl-2-myristoleoyl-sn-glycero-3-phosphocholine PC(32:4) GPCho(18:3/14:1) Lecithin PC(18:3/14:1) 1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphocholine Phosphatidylcholine(32:4) PC(18:3(6Z,9Z,12Z)/14:1(9Z)) C40H72NO8P 725.9753 725.499554797 trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium lecithin CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC InChI=1S/C40H72NO8P/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/h13-16,19-20,23-24,38H,6-12,17-18,21-22,25-37H2,1-5H3/b15-13-,16-14-,20-19-,24-23-/t38-/m1/s1 NPXTVNLLGVNVDJ-YJGZTRTOSA-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 4.92 ALOGPS logs -7.35 ALOGPS logp 6.67 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium ChemAxon average_mass 725.9753 ChemAxon mono_mass 725.499554797 ChemAxon smiles CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC ChemAxon formula C40H72NO8P ChemAxon inchi InChI=1S/C40H72NO8P/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/h13-16,19-20,23-24,38H,6-12,17-18,21-22,25-37H2,1-5H3/b15-13-,16-14-,20-19-,24-23-/t38-/m1/s1 ChemAxon inchikey NPXTVNLLGVNVDJ-YJGZTRTOSA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 220.33 ChemAxon polarizability 85.31 ChemAxon rotatable_bond_count 36 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 668302 Specdb::MsMs 668303 Specdb::MsMs 668304 Specdb::MsMs 2264946 Specdb::MsMs 2264947 Specdb::MsMs 2264948 Specdb::MsMs 2336995 Specdb::MsMs 2336996 Specdb::MsMs 2336997 Specdb::MsMs 2686767 Specdb::MsMs 2686768 Specdb::MsMs 2686769 Specdb::MsMs 2991278 Specdb::MsMs 2991279 Specdb::MsMs 2991280 Specdb::MsMs 3008761 Specdb::MsMs 3008762 Specdb::MsMs 3008763 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 52922765 FDB025354