1.0 2010-04-08 22:07:39 UTC 2025-11-18 23:05:01 UTC FDB007542 Benzyl alcohol beta-D-rutinoside Benzyl alcohol beta-d-rutinoside is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Benzyl alcohol beta-d-rutinoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Benzyl alcohol beta-d-rutinoside can be found in common grape, which makes benzyl alcohol beta-d-rutinoside a potential biomarker for the consumption of this food product. C19H28O10 416.4196 416.168247116 (2R,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol (2R,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C19H28O10/c1-9-12(20)14(22)16(24)18(28-9)27-8-11-13(21)15(23)17(25)19(29-11)26-7-10-5-3-2-4-6-10/h2-6,9,11-25H,7-8H2,1H3/t9-,11+,12-,13+,14+,15-,16+,17+,18+,19+/m0/s1 SMUMBCREXHTKFN-VZOUQOBNSA-N belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. O-glycosyl compounds Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds Acetals Benzene and substituted derivatives Disaccharides Hydrocarbon derivatives Oxacyclic compounds Oxanes Polyols Secondary alcohols Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Disaccharide Hydrocarbon derivative Monocyclic benzene moiety O-glycosyl compound Organoheterocyclic compound Oxacycle Oxane Polyol Secondary alcohol logp -0.95 ALOGPS logs -1.32 ALOGPS solubility 2.01e+01 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 11.92 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (2R,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol ChemAxon average_mass 416.4196 ChemAxon mono_mass 416.168247116 ChemAxon smiles C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ChemAxon formula C19H28O10 ChemAxon inchi InChI=1S/C19H28O10/c1-9-12(20)14(22)16(24)18(28-9)27-8-11-13(21)15(23)17(25)19(29-11)26-7-10-5-3-2-4-6-10/h2-6,9,11-25H,7-8H2,1H3/t9-,11+,12-,13+,14+,15-,16+,17+,18+,19+/m0/s1 ChemAxon inchikey SMUMBCREXHTKFN-VZOUQOBNSA-N ChemAxon polar_surface_area 158.3 ChemAxon refractivity 96.16 ChemAxon polarizability 40.9 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 45165 Specdb::MsMs 45166 Specdb::MsMs 45167 Specdb::MsMs 169275 Specdb::MsMs 169276 Specdb::MsMs 169277 Specdb::MsMs 3604121 Specdb::MsMs 3604122 Specdb::MsMs 3604123 Specdb::MsMs 3605428 Specdb::MsMs 3605429 Specdb::MsMs 3605430 Common grape Type 1 specific Vitis vinifera 29760