1.0 2010-04-08 22:06:15 UTC 2025-11-18 22:56:23 UTC FDB004457 Degalloyl theasinensin F Degalloyl theasinensin f is a member of the class of compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety. Degalloyl theasinensin f is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Degalloyl theasinensin f can be found in tea, which makes degalloyl theasinensin f a potential biomarker for the consumption of this food product. C30H26O13 594.5196 594.137340918 (2R,3R)-2-(4,5-dihydroxy-2-{2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}phenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol (2R,3R)-2-(4,5-dihydroxy-2-{2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}phenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1C1=C(C=C(O)C(O)=C1O)[C@H]1OC3=C(C[C@H]1O)C(O)=CC(O)=C3)C=C(O)C=C2O InChI=1S/C30H26O13/c31-10-1-17(33)14-7-22(38)29(42-24(14)3-10)13-6-20(36)19(35)5-12(13)26-16(9-21(37)27(40)28(26)41)30-23(39)8-15-18(34)2-11(32)4-25(15)43-30/h1-6,9,22-23,29-41H,7-8H2/t22-,23-,29-,30-/m1/s1 KHLNJXULHHYAOM-IIJZBOQJSA-N belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety. Epigallocatechins 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 Biphenols Biphenyls and derivatives Catechols Hydrocarbon derivatives Oxacyclic compounds Polyols Pyrogallols and derivatives Secondary alcohols 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 Benzopyran Biphenol Biphenyl Catechol Chromane Epigallocatechin Ether Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Polyol Pyrogallol derivative Secondary alcohol logp 2.03 ALOGPS logs -3.67 ALOGPS solubility 1.28e-01 g/l ALOGPS logp 2.96 ChemAxon pka_strongest_acidic 8.43 ChemAxon pka_strongest_basic -5.4 ChemAxon iupac (2R,3R)-2-(4,5-dihydroxy-2-{2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}phenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol ChemAxon average_mass 594.5196 ChemAxon mono_mass 594.137340918 ChemAxon smiles O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1C1=C(C=C(O)C(O)=C1O)[C@H]1OC3=C(C[C@H]1O)C(O)=CC(O)=C3)C=C(O)C=C2O ChemAxon formula C30H26O13 ChemAxon inchi InChI=1S/C30H26O13/c31-10-1-17(33)14-7-22(38)29(42-24(14)3-10)13-6-20(36)19(35)5-12(13)26-16(9-21(37)27(40)28(26)41)30-23(39)8-15-18(34)2-11(32)4-25(15)43-30/h1-6,9,22-23,29-41H,7-8H2/t22-,23-,29-,30-/m1/s1 ChemAxon inchikey KHLNJXULHHYAOM-IIJZBOQJSA-N ChemAxon polar_surface_area 240.99 ChemAxon refractivity 149.06 ChemAxon polarizability 57.76 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 13 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 98976 Specdb::MsMs 98977 Specdb::MsMs 98978 Specdb::MsMs 164040 Specdb::MsMs 164041 Specdb::MsMs 164042 Specdb::MsMs 3600527 Specdb::MsMs 3600528 Specdb::MsMs 3600529 Specdb::MsMs 3600530 Specdb::MsMs 3600531 Specdb::MsMs 3600532 Black tea Type 1 0.15 0.15 0.15 mg/100 g Green tea Type 1 0.15 0.15 0.15 mg/100 g Herbal tea Type 1 0.15 0.15 0.15 mg/100 g Red tea Type 1 0.15 0.15 0.15 mg/100 g Tea Type 1 specific Camellia sinensis 4442 0.15 0.15 0.15 mg/100 g