1.0 2018-07-17 17:51:27 UTC 2020-03-13 17:37:00 UTC BMDB0062579 BMDB62579 Xestoaminol C Xestoaminol c belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Thus, xestoaminol c is considered to be a sphingoid base lipid molecule. Xestoaminol c is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. (2S, 3R)-2-Amino-3-tetradecanol (2S3R)-Xestoaminol C Xestoaminol C C14H31NO 229.408 229.240564622 (2S,3R)-2-aminotetradecan-3-ol xestoaminol C [H][C@@](C)(N)[C@]([H])(O)CCCCCCCCCCC InChI=1S/C14H31NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h13-14,16H,3-12,15H2,1-2H3/t13-,14+/m0/s1 WMUMHAZHWIUBPN-UONOGXRCSA-N belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols Hydrocarbon derivatives Monoalkylamines Organopnictogen compounds Secondary alcohols 1,2-aminoalcohol Alcohol Aliphatic acyclic compound Hydrocarbon derivative Organic oxygen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary alcohol Aliphatic acyclic compounds Sphingoid base analogs amino alcohol sphingoid logp 4.59 ALOGPS logs -4.51 ALOGPS logp 4.04 ChemAxon pka_strongest_acidic 14.62 ChemAxon pka_strongest_basic 9.83 ChemAxon iupac (2S,3R)-2-aminotetradecan-3-ol ChemAxon average_mass 229.408 ChemAxon mono_mass 229.240564622 ChemAxon smiles [H][C@@](C)(N)[C@]([H])(O)CCCCCCCCCCC ChemAxon formula C14H31NO ChemAxon inchi InChI=1S/C14H31NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h13-14,16H,3-12,15H2,1-2H3/t13-,14+/m0/s1 ChemAxon inchikey WMUMHAZHWIUBPN-UONOGXRCSA-N ChemAxon polar_surface_area 46.25 ChemAxon refractivity 70.98 ChemAxon polarizability 31.16 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 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::MsMs 1328263 Specdb::MsMs 1328264 Specdb::MsMs 1328265 Specdb::MsMs 1442593 Specdb::MsMs 1442594 Specdb::MsMs 1442595 Specdb::MsMs 3610756 Specdb::MsMs 3610757 Specdb::MsMs 3610758 Specdb::MsMs 3610759 Specdb::MsMs 3610760 Specdb::MsMs 3610761 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 FDB098403 23339950 14756407 73882 C00053899 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