1.0 2020-04-02 17:34:17 UTC 2025-11-19 03:07:39 UTC FDB097215 4,5-Dicaffeoylquinic acid C25H24O12 516.455 516.126776213 3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid 3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid O[C@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20+,23+,25+/m0/s1 UFCLZKMFXSILNL-CWIYAZRISA-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 Alpha hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Catechols Cinnamic acid esters Coumaric acids and derivatives Cyclohexanols Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Styrenes Tertiary alcohols Tricarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alpha,beta-unsaturated carboxylic ester Alpha-hydroxy acid 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 Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxy acid Hydroxycinnamic acid or derivatives Monocyclic benzene moiety Organic oxide Phenol Quinic acid Secondary alcohol Styrene Tertiary alcohol Tricarboxylic acid or derivatives logp 2.05 ALOGPS logs -3.62 ALOGPS solubility 1.25e-01 g/l ALOGPS logp 2.16 ChemAxon pka_strongest_acidic 3.31 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid ChemAxon average_mass 516.455 ChemAxon mono_mass 516.126776213 ChemAxon smiles O[C@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O ChemAxon formula C25H24O12 ChemAxon inchi InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20+,23+,25+/m0/s1 ChemAxon inchikey UFCLZKMFXSILNL-CWIYAZRISA-N ChemAxon polar_surface_area 211.28 ChemAxon refractivity 126.76 ChemAxon polarizability 49.01 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 239674 Specdb::MsMs 239675 Specdb::MsMs 239676 Specdb::MsMs 241729 Specdb::MsMs 241730 Specdb::MsMs 241731 Coffee Type 1 generic Coffea 13442 Globe artichoke Type 1 specific Cynara scolymus 59895 Milk (Cow) Type 2 specific 88.8225 252.0 0.29 uM