Oxaluric acid
PubChem CID: 456
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| Compound Synonyms | Oxaluric acid, 585-05-7, 3-Oxaluric acid, oxalureate, Monooxalylurea, 2-(carbamoylamino)-2-oxoacetic acid, ureido(oxo)acetic acid, Acetic acid, [(aminocarbonyl)amino]oxo-, Acetic acid, ((aminocarbonyl)amino)oxo-, Carbamoyloxamic acid, Carbamoyloxalamidsaeure, onooxalylurea, Oxalursaure, 2-oxo-2-ureidoacetic acid, carbamoylamino(oxo)acetic acid, SCHEMBL899896, (carbamoylamino)(oxo)acetic acid, CHEBI:16582, DTXSID00207214, UWBHMRBRLOJJAA-UHFFFAOYSA-N, AKOS006273229, [(Aminocarbonyl)amino](oxo)acetic acid #, C00802, Q27101984, UGC |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 9.0 |
| Description | 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 163.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(carbamoylamino)-2-oxoacetic acid |
| Nih Violation | True |
| Class | Carboxylic acids and derivatives |
| Xlogp | -0.7 |
| Superclass | Organic acids and derivatives |
| Is Pains | False |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C3H4N2O4 |
| Inchi Key | UWBHMRBRLOJJAA-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | Monooxalylurea, Onooxalylurea, Oxal, Oxalurate, Ureido(oxo)acetic acid, Oxaluric acid, N-Carbamoyl-2-oxoglycine, Ureido(oxo)acetate, Oxalate, Oxalic acid, Oxalureic acid, Oxalureate, Carbamoyloxamic acid |
| Compound Name | Oxaluric acid |
| Kingdom | Organic compounds |
| Exact Mass | 132.017 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 132.017 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 132.08 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9) |
| Smiles | C(=O)(C(=O)O)NC(=O)N |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | N-carbamoyl-alpha amino acids |
- 1. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all