1.0 2020-03-10 17:02:37 UTC 2020-05-11 20:27:40 UTC BMDB0096187 BMDB96187 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 5-(3',4'-Dihydroxyphenyl)-g-valerolactone-4'-O-glucuronide 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone-4'-O-glucuronide C17H20O10 384.3347 384.10564686 (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-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=C2)CCC(=O)O1 InChI=1S/C17H20O10/c18-9-6-7(5-8-2-4-11(19)25-8)1-3-10(9)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h1,3,6,8,12-15,17-18,20-22H,2,4-5H2,(H,23,24)/t8?,12-,13-,14+,15-,17+/m1/s1 OTBJYBQGMPICIK-GHPVWUPISA-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. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides 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 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 Secondary alcohol Tetrahydrofuran Aromatic heteromonocyclic compounds logp -0.22 ALOGPS logs -1.78 ALOGPS logp -0.33 ChemAxon pka_strongest_acidic 3.06 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid ChemAxon average_mass 384.3347 ChemAxon mono_mass 384.10564686 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=C2)CCC(=O)O1 ChemAxon formula C17H20O10 ChemAxon inchi InChI=1S/C17H20O10/c18-9-6-7(5-8-2-4-11(19)25-8)1-3-10(9)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h1,3,6,8,12-15,17-18,20-22H,2,4-5H2,(H,23,24)/t8?,12-,13-,14+,15-,17+/m1/s1 ChemAxon inchikey OTBJYBQGMPICIK-GHPVWUPISA-N ChemAxon polar_surface_area 162.98 ChemAxon refractivity 85.32 ChemAxon polarizability 36.3 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 33920 Specdb::CMs 47983 Specdb::CMs 146052 Specdb::MsMs 888469 Specdb::MsMs 888470 Specdb::MsMs 888471 Specdb::MsMs 930217 Specdb::MsMs 930218 Specdb::MsMs 930219 Specdb::NmrOneD 55202 Specdb::NmrOneD 55203 Specdb::NmrOneD 55204 Specdb::NmrOneD 55205 Specdb::NmrOneD 55206 Specdb::NmrOneD 55207 Specdb::NmrOneD 55208 Specdb::NmrOneD 55209 Specdb::NmrOneD 55210 Specdb::NmrOneD 55211 Specdb::NmrOneD 55212 Specdb::NmrOneD 55213 Specdb::NmrOneD 55214 Specdb::NmrOneD 55215 Specdb::NmrOneD 55216 Specdb::NmrOneD 55217 Specdb::NmrOneD 55218 Specdb::NmrOneD 55219 Specdb::NmrOneD 55220 Specdb::NmrOneD 55221 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB093654 124202077 88695