1.0 2010-04-08 22:13:15 UTC 2019-11-26 03:15:04 UTC FDB017703 Epigallocatechin 3-(3-methylgallate) Isolated from green tea (Thea sinensis) and oolong tea (Camellia sinensis). Epigallocatechin 3-(3-methylgallate) is found in tea. (-)-Epigallocatechin 3-(3-methyl-gallate) 3-O-(3-O-Methylgalloyl)epigallocatechin Epigallocatechin 3-(3-methyl-gallate) Epigallocatechin 3-(3-methylgallate) Epigallocatechin 3-(3-O-methyl-gallate) Epigallocatechin 3-O-(3-O-methylgallate) C23H20O11 472.3983 472.100561482 (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4-dihydroxy-5-methoxybenzoate (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4-dihydroxy-5-methoxybenzoate 83104-87-4 COC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O InChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1 WVRDOLPMKOCJRJ-DENIHFKCSA-N belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Catechin gallates Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Anisoles Benzoyl derivatives Carboxylic acid esters Catechols Epigallocatechins Gallic acid and derivatives Hydrocarbon derivatives Hydrolyzable tannins M-methoxybenzoic acids and derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Phenoxy compounds Polyols Pyrogallols and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carboxylic acid derivative Carboxylic acid ester Catechin gallate Catechol Chromane Dihydroxybenzoic acid Epigallocatechin Ether Gallic acid or derivatives Hydrocarbon derivative Hydrolyzable tannin Hydroxyflavonoid M-hydroxybenzoic acid ester M-methoxybenzoic acid or derivatives Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Phenol ether Phenoxy compound Polyol Pyrogallol derivative Tannin Flavans, Flavanols and Leucoanthocyanidins logp 2.66 ALOGPS logs -3.97 ALOGPS solubility 5.08e-02 g/l ALOGPS logp 3.22 ChemAxon pka_strongest_acidic 8.48 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4-dihydroxy-5-methoxybenzoate ChemAxon average_mass 472.3983 ChemAxon mono_mass 472.100561482 ChemAxon smiles COC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O ChemAxon formula C23H20O11 ChemAxon inchi InChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1 ChemAxon inchikey WVRDOLPMKOCJRJ-DENIHFKCSA-N ChemAxon polar_surface_area 186.37 ChemAxon refractivity 116.23 ChemAxon polarizability 45.05 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16810 Specdb::CMs 45784 Specdb::CMs 149815 Specdb::MsMs 89385 Specdb::MsMs 89386 Specdb::MsMs 89387 Specdb::MsMs 152307 Specdb::MsMs 152308 Specdb::MsMs 152309 Specdb::MsMs 2467700 Specdb::MsMs 2467701 Specdb::MsMs 2467702 Specdb::MsMs 2498822 Specdb::MsMs 2498823 Specdb::MsMs 2498824 HMDB38363 #<Reference:0x000055ce32120f88> Black tea Type 1 19.7 19.7 19.7 mg/100 g Green tea Type 1 19.7 19.7 19.7 mg/100 g Herbal tea Type 1 19.7 19.7 19.7 mg/100 g Red tea Type 1 19.7 19.7 19.7 mg/100 g Tea Type 1 specific Camellia sinensis 4442 19.7 19.7 19.7 mg/100 g