1.0 2016-09-30 22:37:22 UTC 2020-04-22 15:05:34 UTC BMDB0000840 BMDB00840 Salicyluric acid Salicylurate, also known as salicyloylglycine or O-hydroxyhippate, belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. Salicylurate exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Salicylurate exists in all eukaryotes, ranging from yeast to humans. N-(2-Hydroxybenzoyl)-glycine N-Salicyloylglycine O-Hydroxyhippuric acid Salicyloylglycine Salicylurate O-Hydroxyhippate O-Hydroxyhippic acid Salicylate Salicylic acid ((2-Hydroxybenzoyl)amino)acetic acid (2-Hydroxybenzoyl)glycine 2-Hydroxybenzoylaminoacetate 2-Hydroxybenzoylaminoacetic acid 2-Hydroxybenzoylglycine 2-Hydroxyhippurate 2-Hydroxyhippuric acid N-O-Hydroxybenzoylglycine O-Hydroxy-hippurate O-Hydroxy-hippuric acid O-Hydroxyhippurate Ortho-hydroxyhippurate Ortho-hydroxyhippuric acid Salicylglycine [(2-Hydroxybenzoyl)amino]acetate [(2-Hydroxybenzoyl)amino]acetic acid Salicylurate, monosodium salt N-(O-Hydroxybenzoyl)glycine 2-[(2-Hydroxybenzoyl)amino]acetic acid 2'-Hydroxyhippuric acid C9H9NO4 195.1721 195.053157781 2-[(2-hydroxyphenyl)formamido]acetic acid salicyluric acid 487-54-7 OC(=O)CNC(=O)C1=C(O)C=CC=C1 InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) ONJSZLXSECQROL-UHFFFAOYSA-N belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hippuric acids 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzoyl derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organonitrogen compounds Organopnictogen compounds Salicylamides Secondary carboxylic acid amides Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alpha-amino acid or derivatives Aromatic homomonocyclic compound Benzoyl Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Hippuric acid Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Salicylamide Salicylic acid or derivatives Secondary carboxylic acid amide Vinylogous acid Aromatic homomonocyclic compounds N-acyl-amino acid N-acylglycine Solid melting_point 168 °C logp 0.95 HANSCH,C ET AL. (1995) logp 0.51 ALOGPS logs -1.68 ALOGPS logp 0.87 ChemAxon pka_strongest_acidic 3.27 ChemAxon pka_strongest_basic -1.9 ChemAxon iupac 2-[(2-hydroxyphenyl)formamido]acetic acid ChemAxon average_mass 195.1721 ChemAxon mono_mass 195.053157781 ChemAxon smiles OC(=O)CNC(=O)C1=C(O)C=CC=C1 ChemAxon formula C9H9NO4 ChemAxon inchi InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) ChemAxon inchikey ONJSZLXSECQROL-UHFFFAOYSA-N ChemAxon polar_surface_area 86.63 ChemAxon refractivity 48.1 ChemAxon polarizability 18.4 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 899 Specdb::MsIr 900 Specdb::MsIr 901 Specdb::NmrOneD 1562 Specdb::MsMs 1184 Specdb::MsMs 1185 Specdb::MsMs 1186 Specdb::MsMs 4710 Specdb::MsMs 4711 Specdb::MsMs 4712 Specdb::MsMs 4713 Specdb::MsMs 4714 Specdb::MsMs 179112 Specdb::MsMs 179113 Specdb::MsMs 179114 Specdb::MsMs 181437 Specdb::MsMs 181438 Specdb::MsMs 181439 Specdb::MsMs 437826 Specdb::MsMs 437827 Specdb::MsMs 437828 Specdb::MsMs 437829 Specdb::MsMs 437830 Specdb::MsMs 438669 Specdb::MsMs 2236282 Specdb::MsMs 2237086 Specdb::MsMs 2239223 Specdb::MsMs 2240355 Specdb::MsMs 2241330 Specdb::NmrTwoD 1504 Specdb::CMs 1677 Specdb::CMs 1773 Specdb::CMs 2926 Specdb::CMs 31243 Specdb::CMs 31244 Specdb::CMs 32055 Specdb::CMs 32056 Specdb::CMs 37795 Specdb::CMs 174819 Specdb::CMs 1079237 Specdb::CMs 1079239 Specdb::CMs 1079241 Specdb::CMs 1079242 Specdb::CMs 1079244 Specdb::CMs 1079245 Specdb::CMs 1079247 Specdb::CMs 1079249 Specdb::CMs 1079251 Specdb::CMs 1079253 Specdb::CMs 1079254 Milk Commercial whole milk with 3.25% fat Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. 28306241 Milk Commercial whole milk with 3.25% fat Mung D, Li L: Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk. Anal Chim Acta. 2018 Feb 25;1001:78-85. doi: 10.1016/j.aca.2017.11.019. Epub 2017 Nov 14. 29291809 Milk Detected but not quantified in conventional whole milk Kurt J. Boudonck, Matthew W. Mitchell, Jacob Wulff and John A. Ryals. Characterization of the biochemical variability of bovine milk using metabolomics. Metabolomics (2009) 5:375?386 Milk Kurt J. Boudonck, Matthew W. Mitchell, Jacob Wulff, John A. Ryals. Characterization of the biochemical variability of bovine milk using metabolomics. Metabolomics (2009) 5:375-386 doi: 10.1007/s11306-009-0160-8 Milk Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. 23438684 9835 FDB010505 10253 C07588 9008 Salicyluric_acid 617 Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. 23438684 Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. 28306241 Mung D, Li L: Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk. Anal Chim Acta. 2018 Feb 25;1001:78-85. doi: 10.1016/j.aca.2017.11.019. Epub 2017 Nov 14. 29291809 Kurt J. Boudonck, Matthew W. Mitchell, Jacob Wulff and John A. Ryals. Characterization of the biochemical variability of bovine milk using metabolomics. Metabolomics (2009) 5:375?386 Kurt J. Boudonck, Matthew W. Mitchell, Jacob Wulff, John A. Ryals. Characterization of the biochemical variability of bovine milk using metabolomics. Metabolomics (2009) 5:375-386 doi: 10.1007/s11306-009-0160-8