1.0 2020-03-10 17:02:45 UTC 2020-05-11 20:27:44 UTC BMDB0096195 BMDB96195 Diphenol glucuronide (2R,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylate C12H14O8 286.2348 286.068867424 (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylic acid (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylic acid O[C@H]1[C@H](O)[C@@H](OC2=CC=CC=C2O)O[C@H]([C@@H]1O)C(O)=O InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m1/s1 ICPYZFZFSLTYID-GPTQDWHKSA-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 Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Pyrans Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Glucuronic acid or derivatives Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives 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 Aromatic heteromonocyclic compounds logp -0.64 ALOGPS logs -0.95 ALOGPS logp -0.58 ChemAxon pka_strongest_acidic 3.15 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylic acid ChemAxon average_mass 286.2348 ChemAxon mono_mass 286.068867424 ChemAxon smiles O[C@H]1[C@H](O)[C@@H](OC2=CC=CC=C2O)O[C@H]([C@@H]1O)C(O)=O ChemAxon formula C12H14O8 ChemAxon inchi InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m1/s1 ChemAxon inchikey ICPYZFZFSLTYID-GPTQDWHKSA-N ChemAxon polar_surface_area 136.68 ChemAxon refractivity 62.03 ChemAxon polarizability 25.93 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 36748 Specdb::CMs 47989 Specdb::CMs 136704 Specdb::CMs 144438 Specdb::MsMs 916366 Specdb::MsMs 916367 Specdb::MsMs 916368 Specdb::MsMs 965038 Specdb::MsMs 965039 Specdb::MsMs 965040 Specdb::MsMs 3224173 Specdb::MsMs 3224174 Specdb::MsMs 3224175 Specdb::MsMs 3224176 Specdb::MsMs 3224177 Specdb::MsMs 3224178 Specdb::NmrOneD 55302 Specdb::NmrOneD 55303 Specdb::NmrOneD 55304 Specdb::NmrOneD 55305 Specdb::NmrOneD 55306 Specdb::NmrOneD 55307 Specdb::NmrOneD 55308 Specdb::NmrOneD 55309 Specdb::NmrOneD 55310 Specdb::NmrOneD 55311 Specdb::NmrOneD 55312 Specdb::NmrOneD 55313 Specdb::NmrOneD 55314 Specdb::NmrOneD 55315 Specdb::NmrOneD 55316 Specdb::NmrOneD 55317 Specdb::NmrOneD 55318 Specdb::NmrOneD 55319 Specdb::NmrOneD 55320 Specdb::NmrOneD 55321 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 88743 124202060