1.0 2012-01-13 17:26:04 UTC 2015-07-21 07:01:24 UTC FDB029838 4'-Methylepicatechin A polyphenol metabolite detected in biological fluids [PhenolExplorer] 4'-Methyl-epicatechin 4'-Methylepicatechin 4'-O-Methyl-(-)-epicatechin 4'-O-Methylepicatechin C16H16O6 304.2946 304.094688244 (2R,3R)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol (2R,3R)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol COC1=CC=C(C=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C16H16O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1 ZHDMPVIDHWJGTN-CZUORRHYSA-N belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Catechins Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-O-methylated flavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Anisoles Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Oxacyclic compounds Phenoxy compounds Polyols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid 4p-methoxyflavonoid-skeleton 5-hydroxyflavonoid 7-hydroxyflavonoid Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechin Chromane Ether Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Polyol Secondary alcohol Solid logp 1.31 ALOGPS logs -2.97 ALOGPS solubility 3.29e-01 g/l ALOGPS logp 1.94 ChemAxon pka_strongest_acidic 9.27 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac (2R,3R)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol ChemAxon average_mass 304.2946 ChemAxon mono_mass 304.094688244 ChemAxon smiles COC1=CC=C(C=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 ChemAxon formula C16H16O6 ChemAxon inchi InChI=1S/C16H16O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1 ChemAxon inchikey ZHDMPVIDHWJGTN-CZUORRHYSA-N ChemAxon polar_surface_area 99.38 ChemAxon refractivity 78.48 ChemAxon polarizability 30.43 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16752 Specdb::CMs 41181 Specdb::CMs 145911 Specdb::MsMs 303001 Specdb::MsMs 303002 Specdb::MsMs 303003 Specdb::MsMs 345859 Specdb::MsMs 345860 Specdb::MsMs 345861 Specdb::MsMs 2754553 Specdb::MsMs 2754554 Specdb::MsMs 2754555 Specdb::MsMs 2951727 Specdb::MsMs 2951728 Specdb::MsMs 2951729 HMDB29179