1.0 2010-04-08 22:13:58 UTC 2019-11-26 03:16:46 UTC FDB018843 Epigallocatechin 3,3'-digallate Isolated from green tea (Thea sinensis). Epigallocatechin 3,3'-digallate is found in tea. (-)-Epigallocatechin 3,3'-di-gallate (-)-Epigallocatechin 3,3'-di-O-gallate 3,3'-Di-O-galloylepigallocatechin Epigallocatechin 3,3'-di-gallate Epigallocatechin 3,3'-di-O-gallate Epigallocatechin 3,3'-digallate C29H22O15 610.476 610.095870034 (2R,3R)-2-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)phenyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (2R,3R)-2-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)phenyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 89013-66-1 OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2)C(O)=C1 InChI=1S/C29H22O15/c30-13-7-15(31)14-9-23(44-29(41)12-4-18(34)25(38)19(35)5-12)27(42-21(14)8-13)10-1-20(36)26(39)22(6-10)43-28(40)11-2-16(32)24(37)17(33)3-11/h1-8,23,27,30-39H,9H2/t23-,27-/m1/s1 LGGSDHMXURUIDJ-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 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Benzoyl derivatives Carboxylic acid esters Catechols Depsides and depsidones Dicarboxylic acids and derivatives Epigallocatechins Galloyl esters Hydrocarbon derivatives Hydrolyzable tannins Organic oxides Oxacyclic compounds Phenol esters Phenoxy 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 5-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 Catechol Chromane Depside backbone Dicarboxylic acid or derivatives Epigallocatechin Ether Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydrolyzable tannin 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 Phenol ester Phenoxy compound Polyol Pyrogallol derivative Tannin Flavans, Flavanols and Leucoanthocyanidins logp 3.12 ALOGPS logs -4.15 ALOGPS solubility 4.30e-02 g/l ALOGPS logp 4.78 ChemAxon pka_strongest_acidic 7.76 ChemAxon pka_strongest_basic -4.7 ChemAxon iupac (2R,3R)-2-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)phenyl]-5,7-dihydroxy-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(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2)C(O)=C1 ChemAxon formula C29H22O15 ChemAxon inchi InChI=1S/C29H22O15/c30-13-7-15(31)14-9-23(44-29(41)12-4-18(34)25(38)19(35)5-12)27(42-21(14)8-13)10-1-20(36)26(39)22(6-10)43-28(40)11-2-16(32)24(37)17(33)3-11/h1-8,23,27,30-39H,9H2/t23-,27-/m1/s1 ChemAxon inchikey LGGSDHMXURUIDJ-YIXXDRMTSA-N ChemAxon polar_surface_area 264.13 ChemAxon refractivity 147.51 ChemAxon polarizability 57.75 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 13 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 77580 Specdb::MsMs 77581 Specdb::MsMs 77582 Specdb::MsMs 137745 Specdb::MsMs 137746 Specdb::MsMs 137747 Specdb::MsMs 2424673 Specdb::MsMs 2424674 Specdb::MsMs 2424675 Specdb::MsMs 2514823 Specdb::MsMs 2514824 Specdb::MsMs 2514825 Specdb::CMs 21571 Specdb::CMs 46349 Specdb::CMs 498289 Specdb::CMs 498290 Specdb::CMs 498291 Specdb::CMs 498292 Specdb::CMs 498293 Specdb::CMs 498294 Specdb::CMs 498295 Specdb::CMs 498296 Specdb::CMs 498297 Specdb::CMs 498298 Specdb::CMs 498299 Specdb::CMs 498300 Specdb::CMs 498301 Specdb::CMs 498302 Specdb::CMs 498303 Specdb::CMs 498304 Specdb::CMs 498305 Specdb::CMs 498306 Specdb::CMs 498307 Specdb::CMs 498308 Specdb::CMs 498309 Specdb::CMs 498310 Specdb::CMs 498311 HMDB39297 #<Reference:0x000055ce30254c08> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442