1.0 2010-04-08 22:14:07 UTC 2019-11-26 03:17:02 UTC FDB019065 Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate Constituent of green tea, Camellia sinensis. Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate is found in tea. Epiafzelechin-(4b->6)-epicatechin 3,3'-bis(3,4,5-trihydroxybenzoic acid) Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate C44H34O19 866.7294 866.169428906 5,7-dihydroxy-2-[4-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)phenyl]-6-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 5,7-dihydroxy-2-[4-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)phenyl]-6-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 252185-32-3 OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C=C2)C=C1O)C1=CC=C(O)C=C1 InChI=1S/C44H34O19/c45-20-4-1-16(2-5-20)42-40(57)36(34-24(48)12-21(46)13-32(34)61-42)35-25(49)15-30-22(37(35)54)14-33(63-44(59)19-9-28(52)39(56)29(53)10-19)41(60-30)17-3-6-23(47)31(11-17)62-43(58)18-7-26(50)38(55)27(51)8-18/h1-13,15,33,36,40-42,45-57H,14H2 IZXCBTVNQUYTED-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. Fatty acyl thioesters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Aliphatic acyclic compounds Carbonyl compounds Carbothioic S-esters Carboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Sulfenyl compounds Thioesters Aliphatic acyclic compound Carbonyl group Carbothioic s-ester Carboxylic acid derivative Fatty acyl thioester Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfenyl compound Thiocarboxylic acid ester Thiocarboxylic acid or derivatives logp 4.06 ALOGPS logs -4.27 ALOGPS solubility 4.63e-02 g/l ALOGPS logp 6.71 ChemAxon pka_strongest_acidic 7.77 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 5,7-dihydroxy-2-[4-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)phenyl]-6-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 866.7294 ChemAxon mono_mass 866.169428906 ChemAxon smiles OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C=C2)C=C1O)C1=CC=C(O)C=C1 ChemAxon formula C44H34O19 ChemAxon inchi InChI=1S/C44H34O19/c45-20-4-1-16(2-5-20)42-40(57)36(34-24(48)12-21(46)13-32(34)61-42)35-25(49)15-30-22(37(35)54)14-33(63-44(59)19-9-28(52)39(56)29(53)10-19)41(60-30)17-3-6-23(47)31(11-17)62-43(58)18-7-26(50)38(55)27(51)8-18/h1-13,15,33,36,40-42,45-57H,14H2 ChemAxon inchikey IZXCBTVNQUYTED-UHFFFAOYSA-N ChemAxon polar_surface_area 334.05 ChemAxon refractivity 216.06 ChemAxon polarizability 84.9 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 17 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 45882 Specdb::MsMs 45883 Specdb::MsMs 45884 Specdb::MsMs 140490 Specdb::MsMs 140491 Specdb::MsMs 140492 Specdb::MsMs 2307972 Specdb::MsMs 2307973 Specdb::MsMs 2307974 Specdb::MsMs 2655032 Specdb::MsMs 2655033 Specdb::MsMs 2655034 HMDB39462 #<Reference:0x000055ce31a5a370> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442