1.0 2010-04-08 22:07:37 UTC 2025-11-18 23:04:49 UTC FDB007441 6-O-Benzoyl-alpha-D-glucose 6-o-benzoyl-alpha-d-glucose is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. 6-o-benzoyl-alpha-d-glucose is soluble (in water) and a very weakly acidic compound (based on its pKa). 6-o-benzoyl-alpha-d-glucose can be found in american cranberry, which makes 6-o-benzoyl-alpha-d-glucose a potential biomarker for the consumption of this food product. C13H16O7 284.264 284.089602855 (3,4,5,6-tetrahydroxyoxan-2-yl)methyl benzoate vacciniin OC1OC(COC(=O)C2=CC=CC=C2)C(O)C(O)C1O InChI=1S/C13H16O7/c14-9-8(20-13(18)11(16)10(9)15)6-19-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2 MRDRXKCKIMVUHN-UHFFFAOYSA-N belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Benzoic acid esters Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aromatic heteromonocyclic compounds Benzoyl derivatives Carboxylic acid esters Hemiacetals Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Alcohol Aromatic heteromonocyclic compound Benzoate ester Benzoyl Carboxylic acid derivative Carboxylic acid ester Hemiacetal Hydrocarbon derivative Monocarboxylic acid or derivatives Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Secondary alcohol logp -0.54 ALOGPS logs -1.10 ALOGPS solubility 2.26e+01 g/l ALOGPS logp -0.44 ChemAxon pka_strongest_acidic 11.3 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (3,4,5,6-tetrahydroxyoxan-2-yl)methyl benzoate ChemAxon average_mass 284.264 ChemAxon mono_mass 284.089602855 ChemAxon smiles OC1OC(COC(=O)C2=CC=CC=C2)C(O)C(O)C1O ChemAxon formula C13H16O7 ChemAxon inchi InChI=1S/C13H16O7/c14-9-8(20-13(18)11(16)10(9)15)6-19-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2 ChemAxon inchikey MRDRXKCKIMVUHN-UHFFFAOYSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 65.75 ChemAxon polarizability 27.51 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 86766 Specdb::MsMs 86767 Specdb::MsMs 86768 Specdb::MsMs 149133 Specdb::MsMs 149134 Specdb::MsMs 149135 Specdb::MsMs 3220954 Specdb::MsMs 3220955 Specdb::MsMs 3220956 Specdb::MsMs 3603989 Specdb::MsMs 3603990 Specdb::MsMs 3603991 American cranberry Type 1 specific Vaccinium macrocarpon 13750 1.7 1.7 1.7 mg/100 g