1.0 2016-10-03 18:39:28 UTC 2020-06-04 20:08:11 UTC BMDB0011298 BMDB11298 PC(P-18:1(11Z)/P-16:0) (2R)-2-[(1Z)-Hexadec-1-en-1-yloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl 2-(trimethylazaniumyl)ethyl phosphoric acid C42H82NO6P 728.093 727.587976362 (2R)-2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (2R)-2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate [H][C@@](CO\C=C/CCCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCC InChI=1S/C42H82NO6P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-37-46-40-42(41-49-50(44,45)48-39-36-43(3,4)5)47-38-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h16,18,34-35,37-38,42H,6-15,17,19-33,36,39-41H2,1-5H3/b18-16-,37-34-,38-35-/t42-/m1/s1 XLEOVOQTBCNRSS-JLFFLFAUSA-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 6.33 ALOGPS logs -7.38 ALOGPS logp 9.43 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac (2R)-2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate ChemAxon average_mass 728.093 ChemAxon mono_mass 727.587976362 ChemAxon smiles [H][C@@](CO\C=C/CCCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCC ChemAxon formula C42H82NO6P ChemAxon inchi InChI=1S/C42H82NO6P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-37-46-40-42(41-49-50(44,45)48-39-36-43(3,4)5)47-38-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h16,18,34-35,37-38,42H,6-15,17,19-33,36,39-41H2,1-5H3/b18-16-,37-34-,38-35-/t42-/m1/s1 ChemAxon inchikey XLEOVOQTBCNRSS-JLFFLFAUSA-N ChemAxon polar_surface_area 77.05 ChemAxon refractivity 226.86 ChemAxon polarizability 91.09 ChemAxon rotatable_bond_count 39 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 1303342 Specdb::MsMs 1303343 Specdb::MsMs 1303344 Specdb::MsMs 1417906 Specdb::MsMs 1417907 Specdb::MsMs 1417908 Specdb::MsMs 2845604 Specdb::MsMs 2845605 Specdb::MsMs 2845606 Specdb::MsMs 2862993 Specdb::MsMs 2862994 Specdb::MsMs 2862995 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 74854277 131801669 FDB098861 170466