1.0 2010-04-08 22:12:50 UTC 2019-11-26 03:14:11 UTC FDB017085 Theaflavin 3-gallate Constituent of black tea and commercial oolong tea. Theaflavin 3-gallate is found in tea, german camomile, and peppermint. Theaflavin 3-gallate Theaflavin 3-O-gallate Theaflavin gallate Theaflavin monogallate a C36H28O16 716.5979 716.137734848 5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 5,7-dihydroxy-2-[1,2,8-trihydroxy-9-oxo-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulen-6-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 30462-34-1 OC1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)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) KMJPKUVSXFVQGZ-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Flavonoid C-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles C-glycosyl compounds Carbonyl compounds Catechols Chromones Cinnamic acid esters Coumaric acids and derivatives Dialkyl ethers Disaccharides Enoate esters Fatty acid esters Flavones Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Styrenes Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Chromone Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Dialkyl ether Disaccharide Enoate ester Ether Fatty acid ester Fatty acyl Flavone Flavonoid c-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Styrene Vinylogous acid logp 3.02 ALOGPS logs -3.77 ALOGPS solubility 1.21e-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-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-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(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O ChemAxon formula C36H28O16 ChemAxon inchi InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)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 KMJPKUVSXFVQGZ-UHFFFAOYSA-N ChemAxon polar_surface_area 284.36 ChemAxon refractivity 180.03 ChemAxon polarizability 68.93 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 758821 Specdb::CMs 758822 Specdb::CMs 758823 Specdb::CMs 758824 Specdb::CMs 758825 Specdb::CMs 758826 Specdb::CMs 758827 Specdb::CMs 758828 Specdb::CMs 758829 Specdb::CMs 758830 Specdb::CMs 758831 Specdb::CMs 758832 Specdb::CMs 758833 Specdb::CMs 758834 Specdb::CMs 758835 Specdb::CMs 758836 Specdb::CMs 758837 Specdb::CMs 758838 Specdb::CMs 758839 Specdb::CMs 758840 Specdb::CMs 758841 Specdb::CMs 758842 Specdb::CMs 758843 Specdb::CMs 758844 Specdb::CMs 758845 Specdb::MsMs 96909 Specdb::MsMs 96910 Specdb::MsMs 96911 Specdb::MsMs 161514 Specdb::MsMs 161515 Specdb::MsMs 161516 Specdb::MsMs 2786974 Specdb::MsMs 2786975 Specdb::MsMs 2786976 Specdb::MsMs 2918990 Specdb::MsMs 2918991 Specdb::MsMs 2918992 HMDB32905 #<Reference:0x000055ce324bb968> Black tea Type 1 0.790085 1.580169694 0.0 mg/100 g German camomile Type 1 specific Matricaria recutita 127986 0.0 0.0 0.0 mg/100 g Green tea Type 1 0.790085 1.580169694 0.0 mg/100 g Herbal tea Type 1 Peppermint Type 1 specific Mentha X piperita 34256 0.0 0.0 0.0 mg/100 g Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442 0.790085 1.580169694 0.0 mg/100 g