1.0 2010-04-08 22:13:15 UTC 2019-11-26 03:15:05 UTC FDB017704 Epigallocatechin 3,5-digallate Isolated from tea (Thea sinensis). Epigallocatechin 3,5-digallate is found in tea. (-)-Epigallocatechin 3,5-di-gallate 3,5-Di-O-galloylepigallocatechin Epigallocatechin 3,5-di-gallate Epigallocatechin 3,5-di-O-gallate Epigallocatechin 3,5-digallate C29H22O15 610.476 610.095870034 (2R,3R)-7-hydroxy-5-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (2R,3R)-7-hydroxy-5-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 37484-73-4 OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1 InChI=1S/C29H22O15/c30-13-7-21-14(22(8-13)43-28(40)11-3-17(33)25(38)18(34)4-11)9-23(27(42-21)10-1-15(31)24(37)16(32)2-10)44-29(41)12-5-19(35)26(39)20(36)6-12/h1-8,23,27,30-39H,9H2/t23-,27-/m1/s1 RKUDRJTZBDEGNP-YIXXDRMTSA-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 7-hydroxyflavonoids Alkyl aryl ethers Benzoyl derivatives Carboxylic acid esters Dicarboxylic acids and derivatives Epigallocatechins Galloyl esters Hydrocarbon derivatives Organic oxides Oxacyclic compounds Polyols Pyrogallols and derivatives 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 7-hydroxyflavonoid Alkyl aryl ether Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carboxylic acid derivative Carboxylic acid ester Catechin gallate Chromane Dicarboxylic acid or derivatives Epigallocatechin Ether Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydroxyflavonoid M-hydroxybenzoic acid ester 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 Flavans, Flavanols and Leucoanthocyanidins logp 3.12 ALOGPS logs -4.16 ALOGPS solubility 4.25e-02 g/l ALOGPS logp 4.13 ChemAxon pka_strongest_acidic 7.75 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac (2R,3R)-7-hydroxy-5-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 610.476 ChemAxon mono_mass 610.095870034 ChemAxon smiles OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1 ChemAxon formula C29H22O15 ChemAxon inchi InChI=1S/C29H22O15/c30-13-7-21-14(22(8-13)43-28(40)11-3-17(33)25(38)18(34)4-11)9-23(27(42-21)10-1-15(31)24(37)16(32)2-10)44-29(41)12-5-19(35)26(39)20(36)6-12/h1-8,23,27,30-39H,9H2/t23-,27-/m1/s1 ChemAxon inchikey RKUDRJTZBDEGNP-YIXXDRMTSA-N ChemAxon polar_surface_area 264.13 ChemAxon refractivity 147.51 ChemAxon polarizability 57.37 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 13 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 59811 Specdb::MsMs 59812 Specdb::MsMs 59813 Specdb::MsMs 116025 Specdb::MsMs 116026 Specdb::MsMs 116027 Specdb::MsMs 2460841 Specdb::MsMs 2460842 Specdb::MsMs 2460843 Specdb::MsMs 2478599 Specdb::MsMs 2478600 Specdb::MsMs 2478601 Specdb::CMs 15163 Specdb::CMs 45785 Specdb::CMs 498092 Specdb::CMs 498093 Specdb::CMs 498094 Specdb::CMs 498095 Specdb::CMs 498096 Specdb::CMs 498097 Specdb::CMs 498098 Specdb::CMs 498099 Specdb::CMs 498100 Specdb::CMs 498101 Specdb::CMs 498102 Specdb::CMs 498103 Specdb::CMs 498104 Specdb::CMs 498105 Specdb::CMs 498106 Specdb::CMs 498107 Specdb::CMs 498108 Specdb::CMs 498109 Specdb::CMs 498110 Specdb::CMs 498111 Specdb::CMs 498112 Specdb::CMs 498113 Specdb::CMs 498114 HMDB38364 #<Reference:0x000055ce323eb7e0> Black tea Type 1 1.0 1.0 1.0 mg/100 g Green tea Type 1 1.0 1.0 1.0 mg/100 g Herbal tea Type 1 1.0 1.0 1.0 mg/100 g Red tea Type 1 1.0 1.0 1.0 mg/100 g Tea Type 1 specific Camellia sinensis 4442 1.0 1.0 1.0 mg/100 g