1.0 2016-10-03 18:39:23 UTC 2020-06-04 20:04:15 UTC BMDB0011232 BMDB11232 PC(P-16:0/P-16:0) (2R)-2,3-Bis[(1Z)-hexadec-1-en-1-yloxy]propyl 2-(trimethylazaniumyl)ethyl phosphoric acid C40H80NO6P 702.055 701.572326298 (2R)-2,3-bis[(1Z)-hexadec-1-en-1-yloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (2R)-2,3-bis[(1Z)-hexadec-1-en-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate [H][C@@](CO\C=C/CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCC InChI=1S/C40H80NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-44-38-40(39-47-48(42,43)46-37-34-41(3,4)5)45-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,35-36,40H,6-31,34,37-39H2,1-5H3/b35-32-,36-33-/t40-/m1/s1 VKQPPRFFLYKMPX-JIRBQVQQSA-N belongs to the class of organic compounds known as glycerophosphocholines. These are lipids containing a glycerol moiety carrying a phosphocholine at the 3-position. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Glycerophosphocholines Amines Dialkyl phosphates Glycerol vinyl ethers Hydrocarbon derivatives Organic oxides Organic salts Organooxygen compounds Organopnictogen compounds Phosphocholines Tetraalkylammonium salts Aliphatic acyclic compound Alkyl phosphate Amine Dialkyl phosphate Glycero-3-phosphocholine Glycerol vinyl ether 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 Solid logp 6.11 ALOGPS logs -7.39 ALOGPS logp 8.9 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac (2R)-2,3-bis[(1Z)-hexadec-1-en-1-yloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate ChemAxon average_mass 702.055 ChemAxon mono_mass 701.572326298 ChemAxon smiles [H][C@@](CO\C=C/CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCC ChemAxon formula C40H80NO6P ChemAxon inchi InChI=1S/C40H80NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-44-38-40(39-47-48(42,43)46-37-34-41(3,4)5)45-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,35-36,40H,6-31,34,37-39H2,1-5H3/b35-32-,36-33-/t40-/m1/s1 ChemAxon inchikey VKQPPRFFLYKMPX-JIRBQVQQSA-N ChemAxon polar_surface_area 77.05 ChemAxon refractivity 216.54 ChemAxon polarizability 88.39 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 1321708 Specdb::MsMs 1321709 Specdb::MsMs 1321710 Specdb::MsMs 1436107 Specdb::MsMs 1436108 Specdb::MsMs 1436109 Specdb::MsMs 2828824 Specdb::MsMs 2828825 Specdb::MsMs 2828826 Specdb::MsMs 2853187 Specdb::MsMs 2853188 Specdb::MsMs 2853189 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 24767507 131801660 FDB098856 180661