1.0 2020-03-10 17:02:38 UTC 2020-05-11 20:27:40 UTC BMDB0096188 BMDB96188 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-methyl-3'-O-glucuronide 5-(3',4'-Dihydroxyphenyl)-g-valerolactone-4'-O-methyl-3'-O-glucuronide 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone-4'-O-methyl-3'-O-glucuronide (2R,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-{2-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylate C18H22O10 398.3613 398.121296924 (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid COC1=C(O[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C(CC2CCC(=O)O2)C=C1 InChI=1S/C18H22O10/c1-25-10-4-2-8(6-9-3-5-12(19)26-9)7-11(10)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h2,4,7,9,13-16,18,20-22H,3,5-6H2,1H3,(H,23,24)/t9?,13-,14-,15+,16-,18+/m1/s1 VZGJAVFCUBLIJF-ZOQSEFCISA-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 Acetals Alkyl aryl ethers Anisoles Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Gamma butyrolactones Hydrocarbon derivatives Methoxybenzenes Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Pyrans Secondary alcohols Tetrahydrofurans 1-o-glucuronide Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Ether Gamma butyrolactone Glucuronic acid or derivatives Hydrocarbon derivative Hydroxy acid Lactone 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 Tetrahydrofuran Aromatic heteromonocyclic compounds logp -0.26 ALOGPS logs -2.00 ALOGPS logp -0.19 ChemAxon pka_strongest_acidic 3.22 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid ChemAxon average_mass 398.3613 ChemAxon mono_mass 398.121296924 ChemAxon smiles COC1=C(O[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C(CC2CCC(=O)O2)C=C1 ChemAxon formula C18H22O10 ChemAxon inchi InChI=1S/C18H22O10/c1-25-10-4-2-8(6-9-3-5-12(19)26-9)7-11(10)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h2,4,7,9,13-16,18,20-22H,3,5-6H2,1H3,(H,23,24)/t9?,13-,14-,15+,16-,18+/m1/s1 ChemAxon inchikey VZGJAVFCUBLIJF-ZOQSEFCISA-N ChemAxon polar_surface_area 151.98 ChemAxon refractivity 89.8 ChemAxon polarizability 38.05 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 9 ChemAxon donor_count 4 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 33234 Specdb::CMs 47984 Specdb::CMs 152653 Specdb::CMs 152655 Specdb::CMs 152658 Specdb::CMs 172814 Specdb::CMs 279874 Specdb::NmrOneD 55222 Specdb::NmrOneD 55223 Specdb::NmrOneD 55224 Specdb::NmrOneD 55225 Specdb::NmrOneD 55226 Specdb::NmrOneD 55227 Specdb::NmrOneD 55228 Specdb::NmrOneD 55229 Specdb::NmrOneD 55230 Specdb::NmrOneD 55231 Specdb::NmrOneD 55232 Specdb::NmrOneD 55233 Specdb::NmrOneD 55234 Specdb::NmrOneD 55235 Specdb::NmrOneD 55236 Specdb::NmrOneD 55237 Specdb::NmrOneD 55238 Specdb::NmrOneD 55239 Specdb::NmrOneD 55240 Specdb::NmrOneD 55241 Specdb::MsMs 881770 Specdb::MsMs 881771 Specdb::MsMs 881772 Specdb::MsMs 921943 Specdb::MsMs 921944 Specdb::MsMs 921945 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 124202064 88748