1.0 2010-04-08 22:06:50 UTC 2019-11-26 03:00:45 UTC FDB005768 Feruloylquinic acid Feruloylquinic acid is also known as feruloylquinate. Feruloylquinic acid is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Feruloylquinic acid can be found in barley and corn, which makes feruloylquinic acid a potential biomarker for the consumption of these food products. C17H20O9 368.338 368.110732224 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate COC1=CC(C=CC(=O)OC(=O)C2(O)CC(O)C(O)C(O)C2)=CC=C1O InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-16(23)17(24)7-11(19)15(22)12(20)8-17/h2-6,11-12,15,18-20,22,24H,7-8H2,1H3 MOKUYUICRPXHER-UHFFFAOYSA-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 Alkyl aryl ethers Anisoles Carbonyl compounds Carboxylic acid anhydrides Coumaric acids and derivatives Cyclohexanols Dicarboxylic acids and derivatives Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Organic oxides Phenoxy compounds Polyols Styrenes Tertiary alcohols 1-hydroxy-2-unsubstituted benzenoid Alkyl aryl ether Anisole Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid anhydride Carboxylic acid derivative Cinnamic acid or derivatives Coumaric acid or derivatives Cyclohexanol Dicarboxylic acid or derivatives Ether Hydrocarbon derivative Hydroxycinnamic acid or derivatives Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Phenol Phenol ether Phenoxy compound Polyol Quinic acid Secondary alcohol Styrene Tertiary alcohol logp 0.06 ALOGPS logs -2.08 ALOGPS solubility 3.09e+00 g/l ALOGPS logp -0.65 ChemAxon pka_strongest_acidic 9.86 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate ChemAxon average_mass 368.338 ChemAxon mono_mass 368.110732224 ChemAxon smiles COC1=CC(C=CC(=O)OC(=O)C2(O)CC(O)C(O)C(O)C2)=CC=C1O ChemAxon formula C17H20O9 ChemAxon inchi InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-16(23)17(24)7-11(19)15(22)12(20)8-17/h2-6,11-12,15,18-20,22,24H,7-8H2,1H3 ChemAxon inchikey MOKUYUICRPXHER-UHFFFAOYSA-N ChemAxon polar_surface_area 153.75 ChemAxon refractivity 88 ChemAxon polarizability 35.61 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 82344 Specdb::MsMs 82345 Specdb::MsMs 82346 Specdb::MsMs 143682 Specdb::MsMs 143683 Specdb::MsMs 143684 Specdb::MsMs 3602129 Specdb::MsMs 3602130 Specdb::MsMs 3602131 Specdb::MsMs 3602132 Specdb::MsMs 3602133 Specdb::MsMs 3602134 Barley Type 1 specific Hordeum vulgare 4513 Corn Type 1 specific Zea mays 4577