1.0 2016-10-03 18:39:32 UTC 2020-06-04 19:57:20 UTC BMDB0011332 BMDB11332 PC(P-18:1(9Z)/P-18:0) (2R)-2-[(1Z)-Octadec-1-en-1-yloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl 2-(trimethylazaniumyl)ethyl phosphoric acid C44H86NO6P 756.147 755.619276491 (2R)-2-[(1Z)-octadec-1-en-1-yloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (2R)-2-[(1Z)-octadec-1-en-1-yloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate [H][C@@](CO\C=C/CCCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCCCC InChI=1S/C44H86NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-48-42-44(43-51-52(46,47)50-41-38-45(3,4)5)49-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,36-37,39-40,44H,6-19,21,23-35,38,41-43H2,1-5H3/b22-20-,39-36-,40-37-/t44-/m1/s1 YJTJKQOTVSAOSY-NZPQLVOLSA-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 6.65 ALOGPS logs -7.45 ALOGPS logp 10.32 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac (2R)-2-[(1Z)-octadec-1-en-1-yloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate ChemAxon average_mass 756.147 ChemAxon mono_mass 755.619276491 ChemAxon smiles [H][C@@](CO\C=C/CCCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCCCC ChemAxon formula C44H86NO6P ChemAxon inchi InChI=1S/C44H86NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-48-42-44(43-51-52(46,47)50-41-38-45(3,4)5)49-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,36-37,39-40,44H,6-19,21,23-35,38,41-43H2,1-5H3/b22-20-,39-36-,40-37-/t44-/m1/s1 ChemAxon inchikey YJTJKQOTVSAOSY-NZPQLVOLSA-N ChemAxon polar_surface_area 77.05 ChemAxon refractivity 236.06 ChemAxon polarizability 95.14 ChemAxon rotatable_bond_count 41 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 1272079 Specdb::MsMs 1272080 Specdb::MsMs 1272081 Specdb::MsMs 1387075 Specdb::MsMs 1387076 Specdb::MsMs 1387077 Specdb::MsMs 2692367 Specdb::MsMs 2692368 Specdb::MsMs 2692369 Specdb::MsMs 2990081 Specdb::MsMs 2990082 Specdb::MsMs 2990083 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 74854279 131801679 FDB098866