1.0 2010-04-08 22:14:28 UTC 2019-11-26 03:17:42 UTC FDB019622 3-O-Caffeoyl-1-O-methylquinic acid Constituent of Phyllostachys edulis (moso bamboo). 3-O-Caffeoyl-1-O-methylquinic acid is found in green vegetables. 3-O-Caffeoyl-1-O-methylquinic acid C17H20O9 368.3353 368.110732238 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxy-1-methoxycyclohexane-1-carboxylic acid 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxy-1-methoxycyclohexane-1-carboxylic acid COC1(CC(O)C(O)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C17H20O9/c1-25-17(16(23)24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22H,7-8H2,1H3,(H,23,24)/b5-3- NRRBIAVXVIGMKC-HYXAFXHYSA-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 1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Carbonyl compounds Carboxylic acids Catechols Cinnamic acid esters Coumaric acids and derivatives Cyclohexanols Dialkyl ethers Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Styrenes 1,2-diol 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 Dialkyl ether Dicarboxylic acid or derivatives Enoate ester Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxycinnamic acid or derivatives Monocyclic benzene moiety Organic oxide Phenol Quinic acid Secondary alcohol Styrene logp 0.85 ALOGPS logs -2.23 ALOGPS solubility 2.17e+00 g/l ALOGPS melting_point Mp 202-203° logp 0.37 ChemAxon pka_strongest_acidic 3.41 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxy-1-methoxycyclohexane-1-carboxylic acid ChemAxon average_mass 368.3353 ChemAxon mono_mass 368.110732238 ChemAxon smiles COC1(CC(O)C(O)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(O)=O ChemAxon formula C17H20O9 ChemAxon inchi InChI=1S/C17H20O9/c1-25-17(16(23)24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22H,7-8H2,1H3,(H,23,24)/b5-3- ChemAxon inchikey NRRBIAVXVIGMKC-HYXAFXHYSA-N ChemAxon polar_surface_area 153.75 ChemAxon refractivity 87.99 ChemAxon polarizability 35.41 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15108 Specdb::CMs 46659 Specdb::CMs 168959 Specdb::MsMs 83910 Specdb::MsMs 83911 Specdb::MsMs 83912 Specdb::MsMs 145620 Specdb::MsMs 145621 Specdb::MsMs 145622 Specdb::MsMs 2840820 Specdb::MsMs 2840821 Specdb::MsMs 2840822 Specdb::MsMs 2865003 Specdb::MsMs 2865004 Specdb::MsMs 2865005 HMDB39959 #<Reference:0x000055ce30578678> Green vegetables Unknown generic