1.0 2010-04-08 22:15:00 UTC 2019-11-26 03:18:52 UTC FDB020401 Epitheaflavic acid 3'-gallate Isolated from black tea Camellia sinensis. Epitheaflavic acid 3'-gallate is found in tea. Epitheaflavic acid 3'-gallate C28H20O14 580.45 580.085305348 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylic acid 4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-1,2,8-trihydroxy-9-oxobenzo[7]annulene-6-carboxylic acid 34218-97-8 OC(=O)C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1 InChI=1S/C28H20O14/c29-11-5-15(30)14-8-21(42-28(40)10-3-16(31)23(35)17(32)4-10)26(41-20(14)6-11)13-7-19(34)25(37)22-12(13)1-9(27(38)39)2-18(33)24(22)36/h1-7,21,26,29-32,34-35,37H,8H2,(H,33,36)(H,38,39) RQTWDINIJYBFNS-UHFFFAOYSA-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 Benzoyl derivatives Carboxylic acid esters Carboxylic acids Cyclic ketones Dicarboxylic acids and derivatives Galloyl esters 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 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alkyl aryl ether Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechin gallate Chromane Cyclic ketone Dicarboxylic acid or derivatives Ether Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydroxyflavonoid M-hydroxybenzoic acid ester Monocyclic benzene moiety 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 2.61 ALOGPS logs -3.76 ALOGPS solubility 9.98e-02 g/l ALOGPS logp 3.69 ChemAxon pka_strongest_acidic 2.96 ChemAxon pka_strongest_basic -3.8 ChemAxon iupac 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylic acid ChemAxon average_mass 580.45 ChemAxon mono_mass 580.085305348 ChemAxon smiles OC(=O)C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1 ChemAxon formula C28H20O14 ChemAxon inchi InChI=1S/C28H20O14/c29-11-5-15(30)14-8-21(42-28(40)10-3-16(31)23(35)17(32)4-10)26(41-20(14)6-11)13-7-19(34)25(37)22-12(13)1-9(27(38)39)2-18(33)24(22)36/h1-7,21,26,29-32,34-35,37H,8H2,(H,33,36)(H,38,39) ChemAxon inchikey RQTWDINIJYBFNS-UHFFFAOYSA-N ChemAxon polar_surface_area 251.74 ChemAxon refractivity 142.81 ChemAxon polarizability 54.76 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 13 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16594 Specdb::CMs 46860 Specdb::CMs 282536 Specdb::CMs 392982 Specdb::CMs 392983 Specdb::CMs 392984 Specdb::CMs 392985 Specdb::CMs 392986 Specdb::CMs 392987 Specdb::CMs 392988 Specdb::CMs 392989 Specdb::CMs 392990 Specdb::CMs 392991 Specdb::CMs 392992 Specdb::CMs 392993 Specdb::CMs 392994 Specdb::CMs 392995 Specdb::CMs 392996 Specdb::CMs 392997 Specdb::CMs 392998 Specdb::CMs 392999 Specdb::CMs 393000 Specdb::CMs 393001 Specdb::CMs 393002 Specdb::CMs 393003 Specdb::MsMs 302659 Specdb::MsMs 302660 Specdb::MsMs 302661 Specdb::MsMs 345439 Specdb::MsMs 345440 Specdb::MsMs 345441 Specdb::MsMs 2297710 Specdb::MsMs 2297711 Specdb::MsMs 2297712 Specdb::MsMs 2638066 Specdb::MsMs 2638067 Specdb::MsMs 2638068 HMDB40610 #<Reference:0x000055ce326a3848> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442