1.0 2010-04-08 22:06:04 UTC 2025-11-18 22:54:53 UTC FDB004053 Trihydroxystearic acid Trihydroxystearic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Trihydroxystearic acid can be found in peanut, which makes trihydroxystearic acid a potential biomarker for the consumption of this food product. C18H36O5 332.481 332.256274259 2,2,3-trihydroxyoctadecanoic acid 2,2,3-trihydroxyoctadecanoic acid CCCCCCCCCCCCCCCC(O)C(O)(O)C(O)=O InChI=1S/C18H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(22,23)17(20)21/h16,19,22-23H,2-15H2,1H3,(H,20,21) UFNQGWYXYWLWMU-UHFFFAOYSA-N belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Long-chain fatty acids Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Aliphatic acyclic compounds Alpha hydroxy acids and derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carbonyl hydrates Carboxylic acids Hydrocarbon derivatives Hydroxy fatty acids Monocarboxylic acids and derivatives Monosaccharides Organic oxides Polyols Secondary alcohols Alcohol Aliphatic acyclic compound Alpha-hydroxy acid Beta-hydroxy acid Carbonyl group Carbonyl hydrate Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Hydroxy acid Hydroxy fatty acid Long-chain fatty acid Monocarboxylic acid or derivatives Monosaccharide Organic oxide Organic oxygen compound Organooxygen compound Polyol Secondary alcohol logp 4.52 ALOGPS logs -4.27 ALOGPS solubility 1.78e-02 g/l ALOGPS logp 5.16 ChemAxon pka_strongest_acidic 3.35 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2,2,3-trihydroxyoctadecanoic acid ChemAxon average_mass 332.481 ChemAxon mono_mass 332.256274259 ChemAxon smiles CCCCCCCCCCCCCCCC(O)C(O)(O)C(O)=O ChemAxon formula C18H36O5 ChemAxon inchi InChI=1S/C18H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(22,23)17(20)21/h16,19,22-23H,2-15H2,1H3,(H,20,21) ChemAxon inchikey UFNQGWYXYWLWMU-UHFFFAOYSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 90.68 ChemAxon polarizability 40.77 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 73200 Specdb::MsMs 73201 Specdb::MsMs 73202 Specdb::MsMs 132309 Specdb::MsMs 132310 Specdb::MsMs 132311 Specdb::MsMs 3599843 Specdb::MsMs 3599844 Specdb::MsMs 3599845 Specdb::MsMs 3601103 Specdb::MsMs 3601104 Specdb::MsMs 3601105 Peanut Type 1 specific Arachis hypogaea 3818