1.0 2010-04-08 22:10:32 UTC 2019-11-26 03:07:58 UTC FDB013104 Butyl 3-O-caffeoylquinate Constituent of Spondias mombin (yellow mombin). Butyl 3-O-caffeoylquinate is found in fruits. Butyl 3-O-caffeoylquinate C20H26O9 410.415 410.15768243 butyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate butyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate 132741-56-1 CCCCOC(=O)C1(O)CC(O)C(O)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1 InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5- VNLREARKISTOAD-ALCCZGGFSA-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 Catechols Cinnamic 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 1-hydroxy-4-unsubstituted benzenoid Alpha,beta-unsaturated carboxylic ester Aromatic homomonocyclic compound Benzenoid Carbonyl group 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 Tertiary alcohol logp 1.00 ALOGPS logs -2.52 ALOGPS solubility 1.23e+00 g/l ALOGPS logp 1.2 ChemAxon pka_strongest_acidic 9.21 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac butyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate ChemAxon average_mass 410.415 ChemAxon mono_mass 410.15768243 ChemAxon smiles CCCCOC(=O)C1(O)CC(O)C(O)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1 ChemAxon formula C20H26O9 ChemAxon inchi InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5- ChemAxon inchikey VNLREARKISTOAD-ALCCZGGFSA-N ChemAxon polar_surface_area 153.75 ChemAxon refractivity 101.88 ChemAxon polarizability 41.21 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23474 Specdb::CMs 43943 Specdb::CMs 166829 Specdb::MsMs 93621 Specdb::MsMs 93622 Specdb::MsMs 93623 Specdb::MsMs 157422 Specdb::MsMs 157423 Specdb::MsMs 157424 Specdb::MsMs 2699198 Specdb::MsMs 2699199 Specdb::MsMs 2699200 Specdb::MsMs 3005676 Specdb::MsMs 3005677 Specdb::MsMs 3005678 HMDB34588 #<Reference:0x000055ce327ea800> Fruits Unknown generic