1.0 2010-04-08 22:14:00 UTC 2018-05-29 01:39:19 UTC FDB018898 1,3,4,5-Tetra-O-galloylquinic acid Tannin constituent isolated from commercial tannic acid 1,3,4,5-Tetra-O-galloylquinic acid 1,3,4,5-TetragGQA 1,3,4,5-Tetragqa C35H28O22 800.5836 800.10722258 1,3,4,5-tetrakis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid 1,3,4,5-tetrakis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid 123166-70-1 OC(=O)C1(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C1)OC(=O)C1=CC(O)=C(O)C(O)=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(48)54-23-9-35(34(52)53,57-33(51)14-7-21(42)28(47)22(43)8-14)10-24(55-31(49)12-3-17(38)26(45)18(39)4-12)29(23)56-32(50)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-47H,9-10H2,(H,52,53) JQVXKQDWMIXILH-UHFFFAOYSA-N belongs to the class of organic compounds known as o-galloylquinic acids and derivatives. O-galloylquinic acids and derivatives are compounds containing a galloic acid moiety, linked to one hydroxyl group of a quinic acid moiety. O-galloylquinic acids and derivatives Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzoyl derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Galloyl esters Hydrocarbon derivatives Organic oxides Pentacarboxylic acids and derivatives Polyols Pyrogallols and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-galloylquinic-acid Aromatic homomonocyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Gallic acid or derivatives Galloyl ester Hydrocarbon derivative M-hydroxybenzoic acid ester Monocyclic benzene moiety Organic oxide P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Pentacarboxylic acid or derivatives Phenol Polyol Pyrogallol derivative logp 2.78 ALOGPS logs -3.22 ALOGPS solubility 4.82e-01 g/l ALOGPS logp 3.64 ChemAxon pka_strongest_acidic 2.31 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 1,3,4,5-tetrakis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid ChemAxon average_mass 800.5836 ChemAxon mono_mass 800.10722258 ChemAxon smiles OC(=O)C1(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C1)OC(=O)C1=CC(O)=C(O)C(O)=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(48)54-23-9-35(34(52)53,57-33(51)14-7-21(42)28(47)22(43)8-14)10-24(55-31(49)12-3-17(38)26(45)18(39)4-12)29(23)56-32(50)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-47H,9-10H2,(H,52,53) ChemAxon inchikey JQVXKQDWMIXILH-UHFFFAOYSA-N ChemAxon polar_surface_area 385.26 ChemAxon refractivity 182.76 ChemAxon polarizability 73.41 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 18 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 787714 Specdb::CMs 787715 Specdb::CMs 787716 Specdb::CMs 787717 Specdb::CMs 787718 Specdb::CMs 787719 Specdb::CMs 787720 Specdb::MsMs 87327 Specdb::MsMs 87328 Specdb::MsMs 87329 Specdb::MsMs 149808 Specdb::MsMs 149809 Specdb::MsMs 149810 Specdb::MsMs 2331692 Specdb::MsMs 2331693 Specdb::MsMs 2331694 Specdb::MsMs 2630402 Specdb::MsMs 2630403 Specdb::MsMs 2630404 HMDB39343 #<Reference:0x000055ce30731f50>