1.0 2020-04-02 17:37:30 UTC 2025-11-19 03:07:43 UTC FDB097252 Coumaroylquinic acid (p-) C16H18O8 338.312 338.10016754 (3S,5S)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid (3S,5S)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid O[C@H]1C[C@](O)(C[C@H](O)[C@H]1OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16-/m0/s1 XWRHBGVVCOSNKO-MDMPXHNCSA-N belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Quinic acids and derivatives Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alpha hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Cyclohexanols Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Polyols Styrenes Tertiary alcohols 1-hydroxy-2-unsubstituted benzenoid Alpha,beta-unsaturated carboxylic ester Alpha-hydroxy acid Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid ester Coumaric acid or derivatives Cyclohexanol Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxy acid Hydroxycinnamic acid or derivatives Monocyclic benzene moiety Organic oxide Phenol Polyol Quinic acid Secondary alcohol Styrene Tertiary alcohol logp 0.12 ALOGPS logs -1.98 ALOGPS solubility 3.54e+00 g/l ALOGPS logp 0.035 ChemAxon pka_strongest_acidic 3.4 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac (3S,5S)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid ChemAxon average_mass 338.312 ChemAxon mono_mass 338.10016754 ChemAxon smiles O[C@H]1C[C@](O)(C[C@H](O)[C@H]1OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O ChemAxon formula C16H18O8 ChemAxon inchi InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16-/m0/s1 ChemAxon inchikey XWRHBGVVCOSNKO-MDMPXHNCSA-N ChemAxon polar_surface_area 144.52 ChemAxon refractivity 81.25 ChemAxon polarizability 32.55 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5562 Specdb::MsMs 239668 Specdb::MsMs 239669 Specdb::MsMs 239670 Specdb::MsMs 241723 Specdb::MsMs 241724 Specdb::MsMs 241725 Apple Type 1 specific Malus pumila 283210 Apple cider Type 2 specific Fruit juice Type 2 specific Milk (Cow) Type 2 specific 199.885 450.0 0.54 uM