1.0 2020-04-02 17:53:31 UTC 2020-04-02 17:53:33 UTC FDB097372 Theaflavin 3'-O-gallate C57H98O6 879.405 878.736340876 (3S)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (3S)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCC InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-32-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-31-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,29-30,33,35,41,44,54H,4-6,8-9,11-15,17-18,20-23,25,27-28,31-32,34,36-40,42-43,45-53H2,1-3H3/b10-7-,19-16-,26-24-,30-29-,35-33-,44-41-/t54-/m0/s1 RNYPYOLUVPCWFW-WXUCRGGPSA-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 Galloyl esters Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Polyols Pyrogallols and derivatives Secondary alcohols Tropolones Vinylogous acids 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 Alcohol 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 Ether Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydroxyflavonoid M-hydroxybenzoic acid ester Monocarboxylic acid or derivatives 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 Secondary alcohol Tropolone Tropone Vinylogous acid logp 3.03 ALOGPS logs -3.76 ALOGPS solubility 1.23e-01 g/l ALOGPS logp 4.41 ChemAxon pka_strongest_acidic 7.58 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac (3S)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 879.405 ChemAxon mono_mass 878.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCC ChemAxon formula C57H98O6 ChemAxon inchi InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-32-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-31-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,29-30,33,35,41,44,54H,4-6,8-9,11-15,17-18,20-23,25,27-28,31-32,34,36-40,42-43,45-53H2,1-3H3/b10-7-,19-16-,26-24-,30-29-,35-33-,44-41-/t54-/m0/s1 ChemAxon inchikey RNYPYOLUVPCWFW-WXUCRGGPSA-N ChemAxon polar_surface_area 284.36 ChemAxon refractivity 180.03 ChemAxon polarizability 69.24 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 240313 Specdb::MsMs 240314 Specdb::MsMs 240315 Specdb::MsMs 242368 Specdb::MsMs 242369 Specdb::MsMs 242370 Black tea Type 1 Milk (Cow) Type 2 specific 74.37 336.0 0.26 uM