1.0 2010-04-08 22:04:30 UTC 2019-11-26 02:54:37 UTC FDB000290 p-Coumaroyl glycolic acid P-coumaroyl glycolic acid is a member of the class of compounds known as coumaric acid esters. Coumaric acid esters are aromatic compounds containing an ester derivative of coumaric acid. P-coumaroyl glycolic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). P-coumaroyl glycolic acid can be found in lentils, which makes P-coumaroyl glycolic acid a potential biomarker for the consumption of this food product. C11H10O5 222.1941 222.05282343 2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}acetic acid {[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}acetic acid OC(=O)COC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C11H10O5/c12-9-4-1-8(2-5-9)3-6-11(15)16-7-10(13)14/h1-6,12H,7H2,(H,13,14)/b6-3+ RMPWEBYRPJQKNT-ZZXKWVIFSA-N belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Coumaric acid esters Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Carbonyl compounds Carboxylic acids Cinnamic acid esters Coumaric acids and derivatives Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Styrenes 1-hydroxy-2-unsubstituted benzenoid Alpha,beta-unsaturated carboxylic ester Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Coumaric acid ester Coumaric acid or derivatives Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Styrene logp 2.43 ALOGPS logs -2.78 ALOGPS solubility 3.71e-01 g/l ALOGPS logp 1.69 ChemAxon pka_strongest_acidic 3.52 ChemAxon pka_strongest_basic -6 ChemAxon iupac 2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}acetic acid ChemAxon average_mass 222.1941 ChemAxon mono_mass 222.05282343 ChemAxon smiles OC(=O)COC(=O)\C=C\C1=CC=C(O)C=C1 ChemAxon formula C11H10O5 ChemAxon inchi InChI=1S/C11H10O5/c12-9-4-1-8(2-5-9)3-6-11(15)16-7-10(13)14/h1-6,12H,7H2,(H,13,14)/b6-3+ ChemAxon inchikey RMPWEBYRPJQKNT-ZZXKWVIFSA-N ChemAxon polar_surface_area 83.83 ChemAxon refractivity 55.89 ChemAxon polarizability 21.58 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5708 Specdb::MsMs 44388 Specdb::MsMs 44389 Specdb::MsMs 44390 Specdb::MsMs 136830 Specdb::MsMs 136831 Specdb::MsMs 136832 Specdb::MsMs 3596971 Specdb::MsMs 3596972 Specdb::MsMs 3596973 Specdb::MsMs 3596974 Specdb::MsMs 3596975 Specdb::MsMs 3596976 Lentils Type 1 generic Lens culinaris 3864 0.241875 0.287999988 0.195750004 mg/100 g