1.0 2019-10-15 22:54:59 UTC 2025-11-19 03:06:43 UTC FDB093658 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 4'-glucuronide C17H20O11 400.3341 400.100561482 (2S,3S,4S,5R,6S)-6-{2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6S)-6-{2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid [H]C1(CC2=CC(O)=C(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C(O)=C2)CCC(=O)O1 InChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(20)26-7)5-9(19)14(8)27-17-13(23)11(21)12(22)15(28-17)16(24)25/h4-5,7,11-13,15,17-19,21-23H,1-3H2,(H,24,25)/t7?,11-,12-,13+,15-,17+/m0/s1 ATYNVCXMADLPJQ-YSVLGHOVSA-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 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Alkyl glycosides Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Fatty acyl glycosides of mono- and disaccharides Gamma butyrolactones Hydrocarbon derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Pyrans Resorcinols Secondary alcohols Tetrahydrofurans 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 Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Gamma butyrolactone Glucuronic acid or derivatives Hydrocarbon derivative Hydroxy acid Lactone Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Resorcinol Secondary alcohol Tetrahydrofuran logp 0.06 ALOGPS logs -1.72 ALOGPS solubility 7.70e+00 g/l ALOGPS logp -0.64 ChemAxon pka_strongest_acidic 2.9 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-{2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 400.3341 ChemAxon mono_mass 400.100561482 ChemAxon smiles [H]C1(CC2=CC(O)=C(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C(O)=C2)CCC(=O)O1 ChemAxon formula C17H20O11 ChemAxon inchi InChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(20)26-7)5-9(19)14(8)27-17-13(23)11(21)12(22)15(28-17)16(24)25/h4-5,7,11-13,15,17-19,21-23H,1-3H2,(H,24,25)/t7?,11-,12-,13+,15-,17+/m0/s1 ChemAxon inchikey ATYNVCXMADLPJQ-YSVLGHOVSA-N ChemAxon polar_surface_area 183.21 ChemAxon refractivity 87.3 ChemAxon polarizability 37.1 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 37218 Specdb::CMs 47980 Specdb::CMs 149993 Specdb::CMs 152749 Specdb::CMs 279881 Specdb::MsMs 921115 Specdb::MsMs 921116 Specdb::MsMs 921117 Specdb::MsMs 970993 Specdb::MsMs 970994 Specdb::MsMs 970995 Specdb::NmrOneD 55142 Specdb::NmrOneD 55143 Specdb::NmrOneD 55144 Specdb::NmrOneD 55145 Specdb::NmrOneD 55146 Specdb::NmrOneD 55147 Specdb::NmrOneD 55148 Specdb::NmrOneD 55149 Specdb::NmrOneD 55150 Specdb::NmrOneD 55151 Specdb::NmrOneD 55152 Specdb::NmrOneD 55153 Specdb::NmrOneD 55154 Specdb::NmrOneD 55155 Specdb::NmrOneD 55156 Specdb::NmrOneD 55157 Specdb::NmrOneD 55158 Specdb::NmrOneD 55159 Specdb::NmrOneD 55160 Specdb::NmrOneD 55161 HMDB0059986 FOBI:030508