1.0 2010-04-08 22:09:34 UTC 2025-11-18 23:26:12 UTC FDB011310 Theaflagallin Red pigment from black tea (Camellia sinensis variety assamica). Theaflagallin is found in tea. C20H16O9 400.3356 400.07943211 2,3,4,5-tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-6H-benzo[7]annulen-6-one 2,3,4,5-tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulen-6-one 102208-15-1 OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(=O)C(O)=C2C(O)=C(O)C(O)=CC2=C1 InChI=1S/C20H16O9/c21-9-4-11(22)10-6-14(25)20(29-15(10)5-9)8-1-7-2-13(24)18(27)19(28)16(7)17(26)12(23)3-8/h1-5,14,20-22,24-25,27-28H,6H2,(H,23,26) KOXRJHMEFYNYME-UHFFFAOYSA-N belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. 1-benzopyrans Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Cyclic ketones Organic oxides Oxacyclic compounds Polyols Secondary alcohols Tropolones 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Cyclic ketone Ether Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Polyol Secondary alcohol Tropolone Tropone logp 0.24 ALOGPS logs -3.21 ALOGPS solubility 2.47e-01 g/l ALOGPS melting_point Mp 203-204° logp 0.24 ChemAxon pka_strongest_acidic 7.82 ChemAxon pka_strongest_basic 3.05 ChemAxon iupac 2,3,4,5-tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-6H-benzo[7]annulen-6-one ChemAxon average_mass 400.3356 ChemAxon mono_mass 400.07943211 ChemAxon smiles OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(=O)C(O)=C2C(O)=C(O)C(O)=CC2=C1 ChemAxon formula C20H16O9 ChemAxon inchi InChI=1S/C20H16O9/c21-9-4-11(22)10-6-14(25)20(29-15(10)5-9)8-1-7-2-13(24)18(27)19(28)16(7)17(26)12(23)3-8/h1-5,14,20-22,24-25,27-28H,6H2,(H,23,26) ChemAxon inchikey KOXRJHMEFYNYME-UHFFFAOYSA-N ChemAxon polar_surface_area 167.91 ChemAxon refractivity 105.21 ChemAxon polarizability 38.59 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 9 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16025 Specdb::CMs 43202 Specdb::CMs 130978 Specdb::CMs 138712 Specdb::MsMs 9317 Specdb::MsMs 9318 Specdb::MsMs 9319 Specdb::MsMs 15989 Specdb::MsMs 15990 Specdb::MsMs 15991 Specdb::MsMs 2671230 Specdb::MsMs 2671231 Specdb::MsMs 2671232 Specdb::MsMs 3011052 Specdb::MsMs 3011053 Specdb::MsMs 3011054 HMDB0033287 Black tea Type 1 0.35 0.35 0.35 mg/100 g Green tea Type 1 0.35 0.35 0.35 mg/100 g Herbal tea Type 1 0.35 0.35 0.35 mg/100 g Red tea Type 1 0.35 0.35 0.35 mg/100 g Tea Type 1 specific Camellia sinensis 4442 0.35 0.35 0.35 mg/100 g