1.0 2020-03-10 17:03:02 UTC 2020-05-11 20:27:52 UTC BMDB0096212 BMDB96212 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide 5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-O-methyl-5'-O-glucuronide 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-O-methyl-5'-O-glucuronide (2R,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-{2-hydroxy-3-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylate C18H22O11 414.3607 414.116211546 (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-hydroxy-3-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-hydroxy-3-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid COC1=C(O)C(O[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)=CC(CC2CCC(=O)O2)=C1 InChI=1S/C18H22O11/c1-26-9-5-7(4-8-2-3-11(19)27-8)6-10(12(9)20)28-18-15(23)13(21)14(22)16(29-18)17(24)25/h5-6,8,13-16,18,20-23H,2-4H2,1H3,(H,24,25)/t8?,13-,14-,15+,16-,18+/m1/s1 KPVLDYMZFUPBJG-VHXBZSDJSA-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 Methoxyphenols 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 Methoxyphenol 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 -0.19 ALOGPS logs -1.88 ALOGPS logp -0.49 ChemAxon pka_strongest_acidic 2.93 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-hydroxy-3-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid ChemAxon average_mass 414.3607 ChemAxon mono_mass 414.116211546 ChemAxon smiles COC1=C(O)C(O[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)=CC(CC2CCC(=O)O2)=C1 ChemAxon formula C18H22O11 ChemAxon inchi InChI=1S/C18H22O11/c1-26-9-5-7(4-8-2-3-11(19)27-8)6-10(12(9)20)28-18-15(23)13(21)14(22)16(29-18)17(24)25/h5-6,8,13-16,18,20-23H,2-4H2,1H3,(H,24,25)/t8?,13-,14-,15+,16-,18+/m1/s1 ChemAxon inchikey KPVLDYMZFUPBJG-VHXBZSDJSA-N ChemAxon polar_surface_area 172.21 ChemAxon refractivity 91.78 ChemAxon polarizability 39.23 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 10 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::MsMs 918409 Specdb::MsMs 918410 Specdb::MsMs 918411 Specdb::MsMs 967654 Specdb::MsMs 967655 Specdb::MsMs 967656 Specdb::CMs 36952 Specdb::CMs 48014 Specdb::CMs 146223 Specdb::CMs 153549 Specdb::CMs 153551 Specdb::CMs 153554 Specdb::CMs 153556 Specdb::CMs 153558 Specdb::CMs 153559 Specdb::CMs 153561 Specdb::CMs 153563 Specdb::CMs 153565 Specdb::CMs 153568 Specdb::CMs 153570 Specdb::CMs 279933 Specdb::NmrOneD 55702 Specdb::NmrOneD 55703 Specdb::NmrOneD 55704 Specdb::NmrOneD 55705 Specdb::NmrOneD 55706 Specdb::NmrOneD 55707 Specdb::NmrOneD 55708 Specdb::NmrOneD 55709 Specdb::NmrOneD 55710 Specdb::NmrOneD 55711 Specdb::NmrOneD 55712 Specdb::NmrOneD 55713 Specdb::NmrOneD 55714 Specdb::NmrOneD 55715 Specdb::NmrOneD 55716 Specdb::NmrOneD 55717 Specdb::NmrOneD 55718 Specdb::NmrOneD 55719 Specdb::NmrOneD 55720 Specdb::NmrOneD 55721 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 124202099 89550