1.0 2010-04-08 22:13:21 UTC 2025-11-19 02:05:26 UTC FDB017865 D-Vacciniin Isolated from Vaccinium species (red whortleberries and cranberries). D-Vacciniin is found in fruits. 6-O-Benzoyl-D-glucose D-Glucose 6-benzoate C13H16O7 284.2619 284.089602866 [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzoate [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzoate 14200-76-1 O[C@H]1O[C@H](COC(=O)C2=CC=CC=C2)[C@@H](O)[C@H](O)[C@H]1O 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-HMUNZLOLSA-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 2.25e+01 g/l ALOGPS melting_point Mp 104-106° logp -0.44 ChemAxon pka_strongest_acidic 11.3 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzoate ChemAxon average_mass 284.2619 ChemAxon mono_mass 284.089602866 ChemAxon smiles O[C@H]1O[C@H](COC(=O)C2=CC=CC=C2)[C@@H](O)[C@H](O)[C@H]1O 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-HMUNZLOLSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 65.75 ChemAxon polarizability 27.35 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 50520 Specdb::MsMs 50521 Specdb::MsMs 50522 Specdb::MsMs 143928 Specdb::MsMs 143929 Specdb::MsMs 143930 Specdb::MsMs 2826457 Specdb::MsMs 2826458 Specdb::MsMs 2826459 Specdb::MsMs 2855659 Specdb::MsMs 2855660 Specdb::MsMs 2855661 Specdb::CMs 10916 Specdb::CMs 45858 Specdb::CMs 171991 Specdb::NmrOneD 27022 Specdb::NmrOneD 27023 Specdb::NmrOneD 27024 Specdb::NmrOneD 27025 Specdb::NmrOneD 27026 Specdb::NmrOneD 27027 Specdb::NmrOneD 27028 Specdb::NmrOneD 27029 Specdb::NmrOneD 27030 Specdb::NmrOneD 27031 Specdb::NmrOneD 27032 Specdb::NmrOneD 27033 Specdb::NmrOneD 27034 Specdb::NmrOneD 27035 Specdb::NmrOneD 27036 Specdb::NmrOneD 27037 Specdb::NmrOneD 27038 Specdb::NmrOneD 27039 Specdb::NmrOneD 27040 Specdb::NmrOneD 27041 HMDB38492 #<Reference:0x000055ce325ab440> Fruits Unknown generic