1.0 2010-04-08 22:10:33 UTC 2025-11-18 23:41:36 UTC FDB013136 2-O-Benzoyl-D-glucose Constituent of Vaccinium vitis-idaea (cowberry) and Vaccinium macrocarpon (cranberry). 2-O-Benzoyl-D-glucose is found in fruits. C13H16O7 284.2619 284.089602866 2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl benzoate 2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl benzoate 63029-01-6 OCC1OC(O)C(OC(=O)C2=CC=CC=C2)C(O)C1O InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(13(18)19-8)20-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2 RIDPBVGJGNVNFX-UHFFFAOYSA-N belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Hexoses Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds Benzoic acid esters Benzoyl derivatives Carboxylic acid esters Hemiacetals Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Alcohol Aromatic heteromonocyclic compound Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carboxylic acid derivative Carboxylic acid ester Hemiacetal Hexose monosaccharide Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organoheterocyclic compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol logp -0.77 ALOGPS logs -1.05 ALOGPS solubility 2.52e+01 g/l ALOGPS logp -0.44 ChemAxon pka_strongest_acidic 11.3 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl benzoate ChemAxon average_mass 284.2619 ChemAxon mono_mass 284.089602866 ChemAxon smiles OCC1OC(O)C(OC(=O)C2=CC=CC=C2)C(O)C1O ChemAxon formula C13H16O7 ChemAxon inchi InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(13(18)19-8)20-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2 ChemAxon inchikey RIDPBVGJGNVNFX-UHFFFAOYSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 65.75 ChemAxon polarizability 27.65 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 126918 Specdb::NmrOneD 126919 Specdb::NmrOneD 126920 Specdb::NmrOneD 126921 Specdb::NmrOneD 126922 Specdb::NmrOneD 126923 Specdb::NmrOneD 126924 Specdb::NmrOneD 126925 Specdb::NmrOneD 126926 Specdb::NmrOneD 126927 Specdb::NmrOneD 126928 Specdb::NmrOneD 126929 Specdb::NmrOneD 126930 Specdb::NmrOneD 126931 Specdb::NmrOneD 126932 Specdb::NmrOneD 126933 Specdb::NmrOneD 126934 Specdb::NmrOneD 126935 Specdb::NmrOneD 126936 Specdb::NmrOneD 126937 Specdb::MsMs 91770 Specdb::MsMs 91771 Specdb::MsMs 91772 Specdb::MsMs 155253 Specdb::MsMs 155254 Specdb::MsMs 155255 Specdb::MsMs 2424694 Specdb::MsMs 2424695 Specdb::MsMs 2424696 Specdb::MsMs 2514826 Specdb::MsMs 2514827 Specdb::MsMs 2514828 Specdb::CMs 25297 Specdb::CMs 43957 Specdb::CMs 137034 Specdb::CMs 144768 HMDB34618 #<Reference:0x000055ce32a96978> Fruits Unknown generic