1.0 2010-04-08 22:07:33 UTC 2025-11-18 23:04:33 UTC FDB007307 Oxaluric acid Oxalureate, also known as monooxalylurea or oxaluric acid, is a member of the class of compounds known as N-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom. Oxalureate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Oxalureate can be found in cocoa bean, which makes oxalureate a potential biomarker for the consumption of this food product. Oxalureate may be a unique E.coli metabolite. C3H4N2O4 132.0749 132.017106626 2-hydroxy-2-[(C-hydroxycarbonimidoyl)imino]acetic acid oxalureate 585-05-7 OC(=N)N=C(O)C(O)=O InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9) UWBHMRBRLOJJAA-UHFFFAOYSA-N belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom. N-carbamoyl-alpha amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Carbonyl compounds Carboxylic acids Dicarboximides Hydrocarbon derivatives Monocarboxylic acids and derivatives N-acyl ureas Organic oxides Organonitrogen compounds Organopnictogen compounds Aliphatic acyclic compound Carbonic acid derivative Carbonyl group Carboxylic acid Dicarboximide Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl urea N-carbamoyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Urea Ureide 2-oxo monocarboxylic acid ureas logp -0.95 ALOGPS logs -1.89 ALOGPS solubility 1.71e+00 g/l ALOGPS logp -0.83 ChemAxon pka_strongest_acidic 2.67 ChemAxon pka_strongest_basic 2.25 ChemAxon iupac 2-hydroxy-2-[(C-hydroxycarbonimidoyl)imino]acetic acid ChemAxon average_mass 132.0749 ChemAxon mono_mass 132.017106626 ChemAxon smiles OC(=N)N=C(O)C(O)=O ChemAxon formula C3H4N2O4 ChemAxon inchi InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9) ChemAxon inchikey UWBHMRBRLOJJAA-UHFFFAOYSA-N ChemAxon polar_surface_area 113.97 ChemAxon refractivity 35.96 ChemAxon polarizability 10.18 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1083736 Specdb::NmrOneD 328792 Specdb::NmrOneD 328793 Specdb::NmrOneD 328794 Specdb::NmrOneD 328795 Specdb::NmrOneD 328796 Specdb::NmrOneD 328797 Specdb::NmrOneD 328798 Specdb::NmrOneD 328799 Specdb::NmrOneD 328800 Specdb::NmrOneD 328801 Specdb::MsMs 27776 Specdb::MsMs 27777 Specdb::MsMs 27778 Specdb::MsMs 34334 Specdb::MsMs 34335 Specdb::MsMs 34336 Specdb::MsMs 3603893 Specdb::MsMs 3603894 Specdb::MsMs 3603895 Specdb::MsMs 3603896 Specdb::MsMs 3603897 Specdb::MsMs 3603898 Cocoa bean Type 1 specific Theobroma cacao 3641