1.0 2010-04-08 22:13:53 UTC 2025-11-19 02:13:43 UTC FDB018712 Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside Isolated from Sanguisorba officinalis (burnet bloodwort). Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside is found in tea and herbs and spices. Methyl 2,3,6-tri-O-galloyl-b-D-glucopyranoside C28H26O18 650.4952 650.111914028 [3-hydroxy-6-methoxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate [3-hydroxy-6-methoxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C28H26O18/c1-42-28-24(46-27(41)11-6-16(33)21(37)17(34)7-11)23(45-26(40)10-4-14(31)20(36)15(32)5-10)22(38)18(44-28)8-43-25(39)9-2-12(29)19(35)13(30)3-9/h2-7,18,22-24,28-38H,8H2,1H3 ITRFLIAWJCCQTF-UHFFFAOYSA-N belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. Galloyl esters Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzoyl derivatives Carboxylic acid esters Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrogallols and derivatives Secondary alcohols Tricarboxylic acids and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Benzenetriol Benzoate ester Benzoyl Carboxylic acid derivative Carboxylic acid ester Galloyl ester Glycosyl compound Hydrocarbon derivative M-hydroxybenzoic acid ester Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Polyol Pyrogallol derivative Secondary alcohol Tricarboxylic acid or derivatives logp 2.37 ALOGPS logs -2.88 ALOGPS solubility 8.51e-01 g/l ALOGPS logp 2.46 ChemAxon pka_strongest_acidic 7.63 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac [3-hydroxy-6-methoxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate ChemAxon average_mass 650.4952 ChemAxon mono_mass 650.111914028 ChemAxon smiles COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C28H26O18 ChemAxon inchi InChI=1S/C28H26O18/c1-42-28-24(46-27(41)11-6-16(33)21(37)17(34)7-11)23(45-26(40)10-4-14(31)20(36)15(32)5-10)22(38)18(44-28)8-43-25(39)9-2-12(29)19(35)13(30)3-9/h2-7,18,22-24,28-38H,8H2,1H3 ChemAxon inchikey ITRFLIAWJCCQTF-UHFFFAOYSA-N ChemAxon polar_surface_area 299.66 ChemAxon refractivity 147.97 ChemAxon polarizability 61.13 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13242 Specdb::CMs 643029 Specdb::CMs 643030 Specdb::CMs 643031 Specdb::CMs 643032 Specdb::CMs 643033 Specdb::CMs 643034 Specdb::CMs 643035 Specdb::CMs 643036 Specdb::CMs 643037 Specdb::CMs 643038 Specdb::CMs 643039 Specdb::CMs 643040 Specdb::CMs 643041 Specdb::CMs 643042 Specdb::CMs 643043 Specdb::CMs 643044 Specdb::CMs 643045 Specdb::CMs 643046 Specdb::CMs 643047 Specdb::CMs 643048 Specdb::CMs 643049 Specdb::CMs 643050 Specdb::CMs 643051 Specdb::CMs 643052 Specdb::MsMs 6743 Specdb::MsMs 6744 Specdb::MsMs 6745 Specdb::MsMs 13415 Specdb::MsMs 13416 Specdb::MsMs 13417 Specdb::MsMs 2779615 Specdb::MsMs 2779616 Specdb::MsMs 2779617 Specdb::MsMs 2903205 Specdb::MsMs 2903206 Specdb::MsMs 2903207 HMDB39184 #<Reference:0x000055ce332ba618> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442