1.0 2020-04-02 17:33:25 UTC 2025-11-19 03:07:38 UTC FDB097205 1-Caffeoylquinic acid C16H18O9 354.311 354.09508216 1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid 1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid O[C@@H]1C[C@@](C[C@@H](O)[C@H]1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14-,16-/m1/s1 GWTUHAXUUFROTF-QHEBTOHLSA-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 1-hydroxy-4-unsubstituted benzenoids Carbonyl compounds Carboxylic acids Catechols Cinnamic acid esters Coumaric acids and derivatives Cyclohexanols Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Polyols Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alpha,beta-unsaturated carboxylic ester Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Cyclohexanol Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxycinnamic acid or derivatives Monocyclic benzene moiety Organic oxide Phenol Polyol Quinic acid Secondary alcohol Styrene logp 0.18 ALOGPS logs -2.02 ALOGPS solubility 3.38e+00 g/l ALOGPS logp -0.27 ChemAxon pka_strongest_acidic 3.21 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid ChemAxon average_mass 354.311 ChemAxon mono_mass 354.09508216 ChemAxon smiles O[C@@H]1C[C@@](C[C@@H](O)[C@H]1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O ChemAxon formula C16H18O9 ChemAxon inchi InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14-,16-/m1/s1 ChemAxon inchikey GWTUHAXUUFROTF-QHEBTOHLSA-N ChemAxon polar_surface_area 164.75 ChemAxon refractivity 83.23 ChemAxon polarizability 33.26 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5941 Specdb::MsMs 241255 Specdb::MsMs 241256 Specdb::MsMs 241257 Specdb::MsMs 243310 Specdb::MsMs 243311 Specdb::MsMs 243312 Milk (Cow) Type 2 specific 88.8225 252.0 0.29 uM Sweet cherry Type 1 specific Prunus avium 42229