1.0 2010-04-08 22:09:21 UTC 2019-11-26 03:04:14 UTC FDB010887 Isotheaflavin 3'-gallate Constituent of black tea. Isotheaflavin 3'-gallate is found in tea. Isotheaflavin 3'-gallate C36H28O16 716.5979 716.137734848 5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulen-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate OC1CC2=C(O)C=C(O)C=C2OC1C1=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/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47) GPLOTACQBREROW-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 Cyclic ketones Galloyl esters Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Polyols Pyrogallols and derivatives Secondary alcohols 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 Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carboxylic acid derivative Carboxylic acid ester Catechin gallate Chromane Cyclic ketone Ether Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydroxyflavonoid M-hydroxybenzoic acid ester 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 Polyol Pyrogallol derivative Secondary alcohol Tropolone Tropone logp 3.03 ALOGPS logs -3.76 ALOGPS solubility 1.23e-01 g/l ALOGPS logp 4.41 ChemAxon pka_strongest_acidic 7.72 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 716.5979 ChemAxon mono_mass 716.137734848 ChemAxon smiles OC1CC2=C(O)C=C(O)C=C2OC1C1=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 C36H28O16 ChemAxon inchi InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47) ChemAxon inchikey GPLOTACQBREROW-UHFFFAOYSA-N ChemAxon polar_surface_area 284.36 ChemAxon refractivity 180.03 ChemAxon polarizability 69.85 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 102627 Specdb::MsMs 102628 Specdb::MsMs 102629 Specdb::MsMs 168486 Specdb::MsMs 168487 Specdb::MsMs 168488 Specdb::MsMs 2294958 Specdb::MsMs 2294959 Specdb::MsMs 2294960 Specdb::MsMs 2640331 Specdb::MsMs 2640332 Specdb::MsMs 2640333 Specdb::CMs 758755 Specdb::CMs 758756 Specdb::CMs 758757 Specdb::CMs 758758 Specdb::CMs 758759 Specdb::CMs 758760 Specdb::CMs 758761 Specdb::CMs 758762 Specdb::CMs 758763 Specdb::CMs 758764 Specdb::CMs 758765 Specdb::CMs 758766 Specdb::CMs 758767 Specdb::CMs 758768 Specdb::CMs 758769 Specdb::CMs 758770 Specdb::CMs 758771 Specdb::CMs 758772 Specdb::CMs 758773 Specdb::CMs 758774 Specdb::CMs 758775 Specdb::CMs 758776 Specdb::CMs 758777 Specdb::CMs 758778 Specdb::CMs 758779 HMDB32904 #<Reference:0x000055ce324dc410> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442