1.0 2010-04-08 22:14:00 UTC 2018-05-29 01:39:20 UTC FDB018901 4-O-Digalloyl-3,5-di-O-galloylquinic acid Isolated from commercial tannic acid 3,5-Di-galloyl-4-O-digalloylquinic acid 3,5-Di-O-galloyl-4-O-digalloylquinic acid 3,5-G-4-diGQA 3,5,4,4-Tetragqa 4-O-Digalloyl-3,5-di-O-galloylquinic acid C35H28O22 800.5836 800.10722258 (3R,5R)-4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-3,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid (3R,5R)-4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-3,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid 123134-19-0 OC(=O)C1(O)C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)[C@@H](C1)OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(47)54-23-9-35(53,34(51)52)10-24(55-31(48)12-3-17(38)26(45)18(39)4-12)29(23)57-33(50)14-7-21(42)28(22(43)8-14)56-32(49)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29?,35?/m1/s1 IUPQNOUMMBZOED-JHZIIMIVSA-N belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Depsides and depsidones Organic compounds Phenylpropanoids and polyketides Depsides and depsidones Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alpha hydroxy acids and derivatives Benzoyl derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Cyclohexanols Galloyl esters Hydrocarbon derivatives Organic oxides Pentacarboxylic acids and derivatives Phenol esters Phenoxy compounds Polyols Pyrogallols and derivatives Quinic acids and derivatives Resorcinols Tertiary alcohols m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Alpha-hydroxy acid Aromatic homomonocyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclitol or derivatives Cyclohexanol Depside backbone Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydroxy acid M-hydroxybenzoic acid ester Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Pentacarboxylic acid or derivatives Phenol Phenol ester Phenoxy compound Polyol Pyrogallol derivative Quinic acid Resorcinol Tertiary alcohol logp 2.64 ALOGPS logs -3.44 ALOGPS solubility 2.93e-01 g/l ALOGPS logp 4.41 ChemAxon pka_strongest_acidic 2.36 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (3R,5R)-4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-3,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid ChemAxon average_mass 800.5836 ChemAxon mono_mass 800.10722258 ChemAxon smiles OC(=O)C1(O)C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)[C@@H](C1)OC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C35H28O22 ChemAxon inchi InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(47)54-23-9-35(53,34(51)52)10-24(55-31(48)12-3-17(38)26(45)18(39)4-12)29(23)57-33(50)14-7-21(42)28(22(43)8-14)56-32(49)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29?,35?/m1/s1 ChemAxon inchikey IUPQNOUMMBZOED-JHZIIMIVSA-N ChemAxon polar_surface_area 385.26 ChemAxon refractivity 182.76 ChemAxon polarizability 72.18 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 18 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 787739 Specdb::CMs 787740 Specdb::CMs 787741 Specdb::CMs 787742 Specdb::CMs 787743 Specdb::CMs 787744 Specdb::CMs 787745 Specdb::MsMs 70425 Specdb::MsMs 70426 Specdb::MsMs 70427 Specdb::MsMs 128928 Specdb::MsMs 128929 Specdb::MsMs 128930 Specdb::MsMs 2370797 Specdb::MsMs 2370798 Specdb::MsMs 2370799 Specdb::MsMs 2568697 Specdb::MsMs 2568698 Specdb::MsMs 2568699 HMDB39346 #<Reference:0x000055ce3286a1e0>