1.0 2018-07-17 17:20:12 UTC 2020-04-22 15:51:37 UTC BMDB0062219 BMDB62219 Capryloylcholine Capryloylcholine belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH. Capryloylcholine is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). C13H28NO2 230.3669 230.212004145 trimethyl[2-(octanoyloxy)ethyl]azanium trimethyl[2-(octanoyloxy)ethyl]azanium CCCCCCCC(=O)OCC[N+](C)(C)C InChI=1S/C13H28NO2/c1-5-6-7-8-9-10-13(15)16-12-11-14(2,3)4/h5-12H2,1-4H3/q+1 AKYPZHWYYXDGEW-UHFFFAOYSA-N belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH. Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Acyl cholines Amines Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic cations Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Acyl choline Aliphatic acyclic compound Amine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives Organic cation Organic oxide Organic oxygen compound Organic salt Organooxygen compound Organopnictogen compound Tetraalkylammonium salt Aliphatic acyclic compounds Solid logp -1.15 ALOGPS logs -5.78 ALOGPS logp -1.3 ChemAxon pka_strongest_basic -7 ChemAxon iupac trimethyl[2-(octanoyloxy)ethyl]azanium ChemAxon average_mass 230.3669 ChemAxon mono_mass 230.212004145 ChemAxon smiles CCCCCCCC(=O)OCC[N+](C)(C)C ChemAxon formula C13H28NO2 ChemAxon inchi InChI=1S/C13H28NO2/c1-5-6-7-8-9-10-13(15)16-12-11-14(2,3)4/h5-12H2,1-4H3/q+1 ChemAxon inchikey AKYPZHWYYXDGEW-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 78.98 ChemAxon polarizability 29.08 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 1 ChemAxon formal_charge 1 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 171655 Specdb::NmrOneD 99318 Specdb::NmrOneD 99319 Specdb::NmrOneD 99320 Specdb::NmrOneD 99321 Specdb::NmrOneD 99322 Specdb::NmrOneD 99323 Specdb::NmrOneD 99324 Specdb::NmrOneD 99325 Specdb::NmrOneD 99326 Specdb::NmrOneD 99327 Specdb::NmrOneD 99328 Specdb::NmrOneD 99329 Specdb::NmrOneD 99330 Specdb::NmrOneD 99331 Specdb::NmrOneD 99332 Specdb::NmrOneD 99333 Specdb::NmrOneD 99334 Specdb::NmrOneD 99335 Specdb::NmrOneD 99336 Specdb::NmrOneD 99337 Milk Raw milk, by UPLC-Q-TOF MS E Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601 FDB029344 14582881 22155836 166482 Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601