1.0 2010-04-08 22:13:58 UTC 2025-11-19 02:15:15 UTC FDB018850 Epicatechin-(4beta->8)-epigallocatechin 3,3'-digallate Isolated from commercial oolong tea (Camellia sinensis variety viridis). Epicatechin-(4beta->8)-epigallocatechin 3,3'-digallate is found in tea. 3-O-Galloylepicatechin-(4beta->8)-epigallocatechin-3-O-gallate Epicatechin 3-O-gallate(4b->8)epigallocatechin-3-O-gallate Epicatechin-(4beta->8)-epigallocatechin 3,3'-digallate C44H34O21 898.7282 898.15925815 (2R,3R,4R)-4-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (2R,3R,4R)-4-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 126715-90-0 OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[C@@H]([C@@H](C3)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1 InChI=1S/C44H34O21/c45-18-10-23(49)33-31(11-18)62-40(14-1-2-20(46)22(48)3-14)42(65-44(61)17-8-29(55)38(59)30(56)9-17)35(33)34-24(50)13-21(47)19-12-32(63-43(60)16-6-27(53)37(58)28(54)7-16)39(64-41(19)34)15-4-25(51)36(57)26(52)5-15/h1-11,13,32,35,39-40,42,45-59H,12H2/t32-,35-,39-,40-,42-/m1/s1 FUNWNVWJOMCWIL-WZPNJOEPSA-N belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Xanthones Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzoyl derivatives C-glycosyl compounds Carboxylic acid esters Chromones Dialkyl ethers Galloyl esters Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Pyranones and derivatives Pyrogallols and derivatives Secondary alcohols Vinylogous acids m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl C-glycosyl compound Carboxylic acid derivative Carboxylic acid ester Chromone Dialkyl ether Ether Gallic acid or derivatives Galloyl ester Glycosyl compound Heteroaromatic compound Hydrocarbon derivative M-hydroxybenzoic acid ester Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Phenolic glycoside Polyol Pyran Pyranone Pyrogallol derivative Secondary alcohol Vinylogous acid Xanthone logp 3.75 ALOGPS logs -3.72 ALOGPS solubility 1.73e-01 g/l ALOGPS logp 5.98 ChemAxon pka_strongest_acidic 7.77 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac (2R,3R,4R)-4-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 898.7282 ChemAxon mono_mass 898.15925815 ChemAxon smiles OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[C@@H]([C@@H](C3)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1 ChemAxon formula C44H34O21 ChemAxon inchi InChI=1S/C44H34O21/c45-18-10-23(49)33-31(11-18)62-40(14-1-2-20(46)22(48)3-14)42(65-44(61)17-8-29(55)38(59)30(56)9-17)35(33)34-24(50)13-21(47)19-12-32(63-43(60)16-6-27(53)37(58)28(54)7-16)39(64-41(19)34)15-4-25(51)36(57)26(52)5-15/h1-11,13,32,35,39-40,42,45-59H,12H2/t32-,35-,39-,40-,42-/m1/s1 ChemAxon inchikey FUNWNVWJOMCWIL-WZPNJOEPSA-N ChemAxon polar_surface_area 374.51 ChemAxon refractivity 220.02 ChemAxon polarizability 84.07 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 19 ChemAxon donor_count 15 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 83862 Specdb::MsMs 83863 Specdb::MsMs 83864 Specdb::MsMs 145563 Specdb::MsMs 145564 Specdb::MsMs 145565 Specdb::MsMs 2738254 Specdb::MsMs 2738255 Specdb::MsMs 2738256 Specdb::MsMs 2970972 Specdb::MsMs 2970973 Specdb::MsMs 2970974 HMDB39304 #<Reference:0x000055ce32fdf5d8> Black tea Type 1 0.4 0.4 0.4 mg/100 g Green tea Type 1 0.4 0.4 0.4 mg/100 g Herbal tea Type 1 0.4 0.4 0.4 mg/100 g Red tea Type 1 0.4 0.4 0.4 mg/100 g Tea Type 1 specific Camellia sinensis 4442 0.4 0.4 0.4 mg/100 g