1.0 2010-04-08 22:13:37 UTC 2025-11-19 02:10:45 UTC FDB018297 Oolongtheanin Isolated from Camellia sinensis variety viridis (oolong tea). Oolongtheanin is found in tea. C36H28O17 732.5973 732.13264947 (2R,3R)-5,7-dihydroxy-2-{6,9,10-trihydroxy-5-oxo-3-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,9,11-tetraen-12-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (2R,3R)-5,7-dihydroxy-2-{6,9,10-trihydroxy-5-oxo-3-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,9,11-tetraen-12-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 116310-05-5 O[C@@H]1CC2=C(O[C@@H]1C1=CC(=O)C3(O)OC4=C(C13)C(=CC(O)=C4O)[C@H]1OC3=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O InChI=1S/C36H28O17/c37-12-3-18(39)14-7-23(44)32(50-24(14)5-12)17-10-27(45)36(49)29(17)28-16(8-22(43)31(47)34(28)53-36)33-26(9-15-19(40)4-13(38)6-25(15)51-33)52-35(48)11-1-20(41)30(46)21(42)2-11/h1-6,8,10,23,26,29,32-33,37-44,46-47,49H,7,9H2/t23-,26-,29?,32-,33-,36?/m1/s1 BEHKEBMWHIDHDT-ZTSGSCMSSA-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 Coumarans Epigallocatechins Furanoflavonoids and dihydrofuranoflavonoids Galloyl esters Hemiacetals Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Polyols Pyrogallols and derivatives Secondary alcohols 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 Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechin gallate Chromane Coumaran Epigallocatechin Ether Furanoflavonoid or dihydroflavonoid Gallic acid or derivatives Galloyl ester Hemiacetal Hydrocarbon derivative Hydroxyflavonoid Ketone 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 logp 2.81 ALOGPS logs -3.54 ALOGPS solubility 2.11e-01 g/l ALOGPS logp 3.44 ChemAxon pka_strongest_acidic 8.02 ChemAxon pka_strongest_basic -5.4 ChemAxon iupac (2R,3R)-5,7-dihydroxy-2-{6,9,10-trihydroxy-5-oxo-3-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,9,11-tetraen-12-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 732.5973 ChemAxon mono_mass 732.13264947 ChemAxon smiles O[C@@H]1CC2=C(O[C@@H]1C1=CC(=O)C3(O)OC4=C(C13)C(=CC(O)=C4O)[C@H]1OC3=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O ChemAxon formula C36H28O17 ChemAxon inchi InChI=1S/C36H28O17/c37-12-3-18(39)14-7-23(44)32(50-24(14)5-12)17-10-27(45)36(49)29(17)28-16(8-22(43)31(47)34(28)53-36)33-26(9-15-19(40)4-13(38)6-25(15)51-33)52-35(48)11-1-20(41)30(46)21(42)2-11/h1-6,8,10,23,26,29,32-33,37-44,46-47,49H,7,9H2/t23-,26-,29?,32-,33-,36?/m1/s1 ChemAxon inchikey BEHKEBMWHIDHDT-ZTSGSCMSSA-N ChemAxon polar_surface_area 293.59 ChemAxon refractivity 177.53 ChemAxon polarizability 68.96 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 16 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon HMDB38858 #<Reference:0x000055ce2d8e7e10> Black tea Type 1 0.2 0.2 0.2 mg/100 g Green tea Type 1 0.2 0.2 0.2 mg/100 g Herbal tea Type 1 0.2 0.2 0.2 mg/100 g Red tea Type 1 0.2 0.2 0.2 mg/100 g Tea Type 1 specific Camellia sinensis 4442 0.2 0.2 0.2 mg/100 g