1.0 2010-04-08 22:09:34 UTC 2025-11-18 23:26:13 UTC FDB011312 Epitheaflagallin 3-O-gallate Pigment from black tea. Epitheaflagallin 3-O-gallate is found in tea. Epitheaflagallin 3-O-gallate C27H20O13 552.4399 552.090390726 5,7-dihydroxy-2-{2,3,4,5-tetrahydroxy-6-oxo-6H-benzo[7]annulen-8-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 5,7-dihydroxy-2-{1,2,3,9-tetrahydroxy-8-oxobenzo[7]annulen-6-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 102067-92-5 OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(=O)C(O)=C2C(O)=C(O)C(O)=CC2=C1 InChI=1S/C27H20O13/c28-12-6-14(29)13-8-20(40-27(38)11-4-15(30)22(34)16(31)5-11)26(39-19(13)7-12)10-1-9-2-18(33)24(36)25(37)21(9)23(35)17(32)3-10/h1-7,20,26,28-31,33-34,36-37H,8H2,(H,32,35) CMGRMMSVGCHWOK-UHFFFAOYSA-N belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. Galloyl esters Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Benzoyl derivatives Carboxylic acid esters Cyclic ketones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Polyols Pyrogallols and derivatives Tropolones m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkyl aryl ether Aromatic heteropolycyclic compound Benzenetriol Benzoate ester Benzopyran Benzoyl Carboxylic acid derivative Carboxylic acid ester Chromane Cyclic ketone Ether Galloyl ester Hydrocarbon derivative M-hydroxybenzoic acid ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Polyol Pyrogallol derivative Tropolone Tropone logp 1.98 ALOGPS logs -3.83 ALOGPS solubility 8.10e-02 g/l ALOGPS melting_point Mp 218-220° logp 1.82 ChemAxon pka_strongest_acidic 7.55 ChemAxon pka_strongest_basic -3.8 ChemAxon iupac 5,7-dihydroxy-2-{2,3,4,5-tetrahydroxy-6-oxo-6H-benzo[7]annulen-8-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 552.4399 ChemAxon mono_mass 552.090390726 ChemAxon smiles OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(=O)C(O)=C2C(O)=C(O)C(O)=CC2=C1 ChemAxon formula C27H20O13 ChemAxon inchi InChI=1S/C27H20O13/c28-12-6-14(29)13-8-20(40-27(38)11-4-15(30)22(34)16(31)5-11)26(39-19(13)7-12)10-1-9-2-18(33)24(36)25(37)21(9)23(35)17(32)3-10/h1-7,20,26,28-31,33-34,36-37H,8H2,(H,32,35) ChemAxon inchikey CMGRMMSVGCHWOK-UHFFFAOYSA-N ChemAxon polar_surface_area 234.67 ChemAxon refractivity 140.98 ChemAxon polarizability 52.82 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 12 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13721 Specdb::CMs 43203 Specdb::CMs 281777 Specdb::CMs 334574 Specdb::CMs 334575 Specdb::CMs 334576 Specdb::CMs 334577 Specdb::CMs 334578 Specdb::CMs 334579 Specdb::CMs 334580 Specdb::CMs 334581 Specdb::CMs 334582 Specdb::CMs 334583 Specdb::CMs 334584 Specdb::CMs 334585 Specdb::CMs 334586 Specdb::CMs 334587 Specdb::CMs 334588 Specdb::CMs 334589 Specdb::CMs 334590 Specdb::CMs 334591 Specdb::CMs 334592 Specdb::CMs 334593 Specdb::CMs 334594 Specdb::CMs 334595 Specdb::MsMs 88968 Specdb::MsMs 88969 Specdb::MsMs 88970 Specdb::MsMs 151800 Specdb::MsMs 151801 Specdb::MsMs 151802 Specdb::MsMs 2786632 Specdb::MsMs 2786633 Specdb::MsMs 2786634 Specdb::MsMs 2918570 Specdb::MsMs 2918571 Specdb::MsMs 2918572 HMDB33288 #<Reference:0x00007f093c182c38> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442