1.0 2020-03-10 17:02:16 UTC 2020-05-11 20:27:31 UTC BMDB0096165 BMDB96165 Phenylglucuronide (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-phenoxyoxane-2-carboxylate Phenylglucuronide C12H14O7 270.2354 270.073952802 (2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid (2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid O[C@@H]1[C@@H](O)C(OC2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12?/m0/s1 WVHAUDNUGBNUDZ-SDQGTYQYSA-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 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-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 ether Phenolic glycoside Phenoxy compound Polyol Pyran Secondary alcohol Aromatic heteromonocyclic compounds logp -0.78 ALOGPS logs -0.93 ALOGPS logp -0.28 ChemAxon pka_strongest_acidic 3.36 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid ChemAxon average_mass 270.2354 ChemAxon mono_mass 270.073952802 ChemAxon smiles O[C@@H]1[C@@H](O)C(OC2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O ChemAxon formula C12H14O7 ChemAxon inchi InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12?/m0/s1 ChemAxon inchikey WVHAUDNUGBNUDZ-SDQGTYQYSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 60.05 ChemAxon polarizability 25.18 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 4 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 36738 Specdb::CMs 47919 Specdb::CMs 136311 Specdb::CMs 144045 Specdb::MsMs 916264 Specdb::MsMs 916265 Specdb::MsMs 916266 Specdb::MsMs 964921 Specdb::MsMs 964922 Specdb::MsMs 964923 Specdb::MsMs 2791526 Specdb::MsMs 2791527 Specdb::MsMs 2791528 Specdb::MsMs 2916857 Specdb::MsMs 2916858 Specdb::MsMs 2916859 Specdb::NmrOneD 53002 Specdb::NmrOneD 53003 Specdb::NmrOneD 53004 Specdb::NmrOneD 53005 Specdb::NmrOneD 53006 Specdb::NmrOneD 53007 Specdb::NmrOneD 53008 Specdb::NmrOneD 53009 Specdb::NmrOneD 53010 Specdb::NmrOneD 53011 Specdb::NmrOneD 53012 Specdb::NmrOneD 53013 Specdb::NmrOneD 53014 Specdb::NmrOneD 53015 Specdb::NmrOneD 53016 Specdb::NmrOneD 53017 Specdb::NmrOneD 53018 Specdb::NmrOneD 53019 Specdb::NmrOneD 53020 Specdb::NmrOneD 53021 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 119239