1.0 2016-10-03 18:04:10 UTC 2020-05-11 20:24:49 UTC BMDB0010313 BMDB10313 1-Salicylate glucuronide 1-Salicylic acid glucuronide Salicylphenolic glucuronide Phenolic sa glucuronide Salicyl phenolic glucuronide C13H14O9 314.2449 314.063782046 (2S,3S,4S,5R,6S)-6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 1-salicylate glucuronide 7695-70-7 O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(O)=O)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1 JSCWDKKMLIQCMR-CDHFTJPESA-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 Benzoic acids Benzoyl derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hexoses Hydrocarbon derivatives 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 Benzoic acid Benzoic acid or derivatives Benzoyl Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Glucuronic acid or derivatives Hexose monosaccharide Hydrocarbon derivative Hydroxy acid 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 benzoic acids beta-D-glucosiduronic acid Solid logp -0.46 ALOGPS logs -1.24 ALOGPS logp -0.62 ChemAxon pka_strongest_acidic 2.9 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 314.2449 ChemAxon mono_mass 314.063782046 ChemAxon smiles O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(O)=O)O[C@@H]([C@H]1O)C(O)=O ChemAxon formula C13H14O9 ChemAxon inchi InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1 ChemAxon inchikey JSCWDKKMLIQCMR-CDHFTJPESA-N ChemAxon polar_surface_area 153.75 ChemAxon refractivity 67.31 ChemAxon polarizability 28.06 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -2 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::MsMs 85620 Specdb::MsMs 85621 Specdb::MsMs 85622 Specdb::MsMs 147753 Specdb::MsMs 147754 Specdb::MsMs 147755 Specdb::MsMs 2359092 Specdb::MsMs 2359093 Specdb::MsMs 2359094 Specdb::MsMs 2603864 Specdb::MsMs 2603865 Specdb::MsMs 2603866 Specdb::CMs 22131 Specdb::CMs 39438 Specdb::CMs 147099 Specdb::NmrOneD 150620 Specdb::NmrOneD 150621 Specdb::NmrOneD 150622 Specdb::NmrOneD 150623 Specdb::NmrOneD 150624 Specdb::NmrOneD 150625 Specdb::NmrOneD 150626 Specdb::NmrOneD 150627 Specdb::NmrOneD 150628 Specdb::NmrOneD 150629 Specdb::NmrOneD 150630 Specdb::NmrOneD 150631 Specdb::NmrOneD 150632 Specdb::NmrOneD 150633 Specdb::NmrOneD 150634 Specdb::NmrOneD 150635 Specdb::NmrOneD 150636 Specdb::NmrOneD 150637 Specdb::NmrOneD 150638 Specdb::NmrOneD 150639 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 2341148 FDB027465 3084023 73961 Beta-D-Glucuronides