1.0 2019-10-15 23:06:23 UTC 2019-10-15 23:06:26 UTC FDB093689 Dihydroresveratrol 3-glucuronide C20H22O9 406.387 406.126382288 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}oxane-2-carboxylic acid [H][C@@]1(OC2=CC(CCC3=CC=C(O)C=C3)=CC(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C20H22O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)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 NXXGJRZWYCYPCB-HBWRTXEVSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phenolic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds Acetals Alkyl aryl ethers Anisoles Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hexoses Hydrocarbon derivatives Methoxybenzenes O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Phenylpropanoic acids Polyols Pyrans Secondary alcohols 1-o-glucuronide 3-phenylpropanoic-acid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Ether Glucuronic acid or derivatives Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Methoxybenzene Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Secondary alcohol logp 1.35 ALOGPS logs -2.59 ALOGPS solubility 1.04e+00 g/l ALOGPS logp 1.65 ChemAxon pka_strongest_acidic 3.17 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}oxane-2-carboxylic acid ChemAxon average_mass 406.387 ChemAxon mono_mass 406.126382288 ChemAxon smiles [H][C@@]1(OC2=CC(CCC3=CC=C(O)C=C3)=CC(O)=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/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)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 NXXGJRZWYCYPCB-HBWRTXEVSA-N ChemAxon polar_surface_area 156.91 ChemAxon refractivity 98.35 ChemAxon polarizability 40.32 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 133568 Specdb::CMs 141302 Specdb::MsMs 240766 Specdb::MsMs 240767 Specdb::MsMs 240768 Specdb::MsMs 242821 Specdb::MsMs 242822 Specdb::MsMs 242823 Specdb::MsMs 2296514 Specdb::MsMs 2296515 Specdb::MsMs 2296516 Specdb::MsMs 2641762 Specdb::MsMs 2641763 Specdb::MsMs 2641764 FOBI:030601