1.0 2010-04-08 22:06:18 UTC 2025-11-18 22:56:50 UTC FDB004585 Theaflavin monogallate Theaflavin monogallate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Theaflavin monogallate can be found in tea, which makes theaflavin monogallate a potential biomarker for the consumption of this food product. C36H28O16 716.604 716.137734822 3,4-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-6-yl 3,4,5-trihydroxybenzoate 3,4-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-6-yl 3,4,5-trihydroxybenzoate [H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O)C2=C1C=C(C=C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C2=O)[C@@]1([H])OC2=CC(O)=CC(O)=C2C[C@@]1([H])O InChI=1S/C36H28O16/c37-14-5-20(39)18-10-25(44)34(50-27(18)7-14)12-1-16-17(35-26(45)11-19-21(40)6-15(38)8-28(19)51-35)9-24(43)32(47)30(16)33(48)29(4-12)52-36(49)13-2-22(41)31(46)23(42)3-13/h1-9,25-26,34-35,37-47H,10-11H2/t25-,26-,34-,35-/m1/s1 OGJAEMWMWKYTFR-CJSXLACTSA-N belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Catechins Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Benzoyl derivatives Carboxylic acid esters Galloyl esters Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Polyols Pyrogallols and derivatives Secondary alcohols Tropones Vinylogous acids m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 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 Chromane 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 ester Phenol Polyol Pyrogallol derivative Secondary alcohol Tropone Vinylogous acid logp 3.03 ALOGPS logs -3.73 ALOGPS solubility 1.32e-01 g/l ALOGPS logp 3.88 ChemAxon pka_strongest_acidic 7.41 ChemAxon pka_strongest_basic -5.4 ChemAxon iupac 3,4-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-6-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 716.604 ChemAxon mono_mass 716.137734822 ChemAxon smiles [H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O)C2=C1C=C(C=C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C2=O)[C@@]1([H])OC2=CC(O)=CC(O)=C2C[C@@]1([H])O ChemAxon formula C36H28O16 ChemAxon inchi InChI=1S/C36H28O16/c37-14-5-20(39)18-10-25(44)34(50-27(18)7-14)12-1-16-17(35-26(45)11-19-21(40)6-15(38)8-28(19)51-35)9-24(43)32(47)30(16)33(48)29(4-12)52-36(49)13-2-22(41)31(46)23(42)3-13/h1-9,25-26,34-35,37-47H,10-11H2/t25-,26-,34-,35-/m1/s1 ChemAxon inchikey OGJAEMWMWKYTFR-CJSXLACTSA-N ChemAxon polar_surface_area 284.36 ChemAxon refractivity 180.03 ChemAxon polarizability 70.39 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 66639 Specdb::MsMs 66640 Specdb::MsMs 66641 Specdb::MsMs 124251 Specdb::MsMs 124252 Specdb::MsMs 124253 Specdb::MsMs 3600656 Specdb::MsMs 3600657 Specdb::MsMs 3600658 Specdb::MsMs 3600659 Specdb::MsMs 3600660 Specdb::MsMs 3600661 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442