1.0 2010-04-08 22:13:21 UTC 2025-11-19 02:05:25 UTC FDB017864 Vacciniin Vacciniin, also known as 6-O-benzoyl-D-glucopyranoside, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Vacciniin is soluble (in water) and a very weakly acidic compound (based on its pKa). Vacciniin can be found in american cranberry, which makes vacciniin a potential biomarker for the consumption of this food product. Glucose 6-benzoate, 9CI Vacciniin C13H16O7 284.264 284.089602855 [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzoate [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzoate 50-99-7 [H][C@@]1(O)O[C@]([H])(COC(=O)C2=CC=CC=C2)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O 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/t8-,9-,10+,11-,13-/m1/s1 MRDRXKCKIMVUHN-BZNQNGANSA-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 [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzoate ChemAxon average_mass 284.264 ChemAxon mono_mass 284.089602855 ChemAxon smiles [H][C@@]1(O)O[C@]([H])(COC(=O)C2=CC=CC=C2)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O 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/t8-,9-,10+,11-,13-/m1/s1 ChemAxon inchikey MRDRXKCKIMVUHN-BZNQNGANSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 65.75 ChemAxon polarizability 27.26 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 103029 Specdb::MsMs 103030 Specdb::MsMs 103031 Specdb::MsMs 168957 Specdb::MsMs 168958 Specdb::MsMs 168959 Specdb::MsMs 3606269 Specdb::MsMs 3606270 Specdb::MsMs 3606271 Specdb::MsMs 3607573 Specdb::MsMs 3607574 Specdb::MsMs 3607575 American cranberry Type 1 specific Vaccinium macrocarpon 13750 1.8 1.8 1.8 mg/100 g