1.0 2010-04-08 22:12:13 UTC 2019-11-26 03:12:43 UTC FDB016083 Methyl 3,4-dicaffeoylquinate Constituent of the peel of Citrus reticulata (mandarin). Methyl 3,4-dicaffeoylquinate is found in citrus. Methyl 3,4-di-O-caffeoylquinate Methyl 3,4-dicaffeoylquinate C27H28O12 544.504 544.15807636 methyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate methyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate 345642-66-2 COC(=O)C1(O)CC(O)C(OC(=O)\C=C/C2=CC(OC)=C(O)C=C2)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1 InChI=1S/C27H28O12/c1-36-21-12-16(4-8-18(21)29)6-10-24(33)39-25-20(31)13-27(35,26(34)37-2)14-22(25)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h3-12,20,22,25,28-31,35H,13-14H2,1-2H3/b9-5-,10-6- RTLCSWCXZWROFK-OZDSWYPASA-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 Alkyl aryl ethers Anisoles Carbonyl compounds Catechols Cinnamic acid esters Coumaric acids and derivatives Cyclohexanols Enoate esters Fatty acid esters Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Methyl esters Organic oxides Phenoxy compounds Styrenes Tertiary alcohols Tricarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole 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 Enoate ester Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxycinnamic acid or derivatives Methoxybenzene Methoxyphenol Methyl ester Monocyclic benzene moiety Organic oxide Phenol Phenol ether Phenoxy compound Quinic acid Secondary alcohol Styrene Tertiary alcohol Tricarboxylic acid or derivatives logp 2.35 ALOGPS logs -3.95 ALOGPS solubility 6.08e-02 g/l ALOGPS logp 2.45 ChemAxon pka_strongest_acidic 9.12 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac methyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate ChemAxon average_mass 544.504 ChemAxon mono_mass 544.15807636 ChemAxon smiles COC(=O)C1(O)CC(O)C(OC(=O)\C=C/C2=CC(OC)=C(O)C=C2)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1 ChemAxon formula C27H28O12 ChemAxon inchi InChI=1S/C27H28O12/c1-36-21-12-16(4-8-18(21)29)6-10-24(33)39-25-20(31)13-27(35,26(34)37-2)14-22(25)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h3-12,20,22,25,28-31,35H,13-14H2,1-2H3/b9-5-,10-6- ChemAxon inchikey RTLCSWCXZWROFK-OZDSWYPASA-N ChemAxon polar_surface_area 189.28 ChemAxon refractivity 136.02 ChemAxon polarizability 52.63 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17994 Specdb::CMs 45231 Specdb::CMs 281551 Specdb::CMs 288707 Specdb::CMs 288708 Specdb::CMs 288709 Specdb::CMs 288710 Specdb::CMs 288711 Specdb::CMs 288712 Specdb::CMs 288713 Specdb::CMs 288714 Specdb::CMs 288715 Specdb::CMs 288716 Specdb::CMs 288717 Specdb::CMs 288718 Specdb::CMs 288719 Specdb::CMs 288720 Specdb::CMs 288721 Specdb::CMs 288722 Specdb::CMs 288723 Specdb::CMs 288724 Specdb::CMs 288725 Specdb::CMs 288726 Specdb::CMs 288727 Specdb::CMs 288728 Specdb::MsMs 90300 Specdb::MsMs 90301 Specdb::MsMs 90302 Specdb::MsMs 153426 Specdb::MsMs 153427 Specdb::MsMs 153428 Specdb::MsMs 2442628 Specdb::MsMs 2442629 Specdb::MsMs 2442630 Specdb::MsMs 2519352 Specdb::MsMs 2519353 Specdb::MsMs 2519354 HMDB37093 #<Reference:0x000055ce2d048c78> Citrus Unknown generic