1.0 2019-10-15 23:06:43 UTC 2019-10-15 23:06:44 UTC FDB093691 Dihydroresveratrol 4'-glucuronide C20H22O9 406.387 406.126382288 (2S,3S,4S,5R,6S)-6-{4-[2-(3,5-dihydroxyphenyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6S)-6-{4-[2-(3,5-dihydroxyphenyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid [H][C@@]1(OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C20H22O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-9,15-18,20-25H,1-2H2,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1 MATKIWLWARSJPU-HBWRTXEVSA-N belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Stilbene glycosides Organic compounds Phenylpropanoids and polyketides Stilbenes Stilbene glycosides Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Alkyl glycosides Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Fatty acyl glycosides of mono- and disaccharides Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Pyrans Resorcinols Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide Acetal Alcohol Alkyl glycoside Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glucuronic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Resorcinol Secondary alcohol Stilbene glycoside logp 1.36 ALOGPS logs -2.66 ALOGPS solubility 8.93e-01 g/l ALOGPS logp 1.65 ChemAxon pka_strongest_acidic 3.29 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-{4-[2-(3,5-dihydroxyphenyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 406.387 ChemAxon mono_mass 406.126382288 ChemAxon smiles [H][C@@]1(OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C20H22O9 ChemAxon inchi InChI=1S/C20H22O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-9,15-18,20-25H,1-2H2,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1 ChemAxon inchikey MATKIWLWARSJPU-HBWRTXEVSA-N ChemAxon polar_surface_area 156.91 ChemAxon refractivity 98.35 ChemAxon polarizability 40.61 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 136505 Specdb::CMs 144239 Specdb::MsMs 2320292 Specdb::MsMs 2320293 Specdb::MsMs 2320294 Specdb::MsMs 2618708 Specdb::MsMs 2618709 Specdb::MsMs 2618710 FOBI:030602