Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 22:39:13 UTC |
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Update Date | 2021-09-23 22:39:13 UTC |
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HMDB ID | HMDB0303019 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Oxaluric acid |
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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. |
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Structure | InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9) |
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Synonyms | Value | Source |
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Monooxalylurea | ChEBI | Onooxalylurea | ChEBI | Oxal | ChEBI | Oxalurate | ChEBI | Ureido(oxo)acetic acid | ChEBI | Oxaluric acid | Kegg | N-Carbamoyl-2-oxoglycine | Kegg | Ureido(oxo)acetate | Generator | Oxalate | Generator | Oxalic acid | Generator | Oxalureic acid | Generator | Oxalureate | ChEBI | Carbamoyloxamic acid | MeSH |
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Chemical Formula | C3H4N2O4 |
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Average Molecular Weight | 132.0749 |
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Monoisotopic Molecular Weight | 132.017106626 |
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IUPAC Name | 2-hydroxy-2-[(C-hydroxycarbonimidoyl)imino]acetic acid |
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Traditional Name | oxalureate |
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CAS Registry Number | Not Available |
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SMILES | OC(=N)N=C(O)C(O)=O |
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InChI Identifier | InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9) |
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InChI Key | UWBHMRBRLOJJAA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | 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. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | N-carbamoyl-alpha amino acids |
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Alternative Parents | |
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Substituents | - N-carbamoyl-alpha-amino acid
- N-acyl urea
- Ureide
- Dicarboximide
- Urea
- Carbonic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Oxaluric acid,4TMS,isomer #1 | C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1587.0 | Semi standard non polar | 33892256 | Oxaluric acid,4TMS,isomer #1 | C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1560.5 | Standard non polar | 33892256 | Oxaluric acid,4TMS,isomer #1 | C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2075.9 | Standard polar | 33892256 | Oxaluric acid,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C(N=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2344.3 | Semi standard non polar | 33892256 | Oxaluric acid,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C(N=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2208.0 | Standard non polar | 33892256 | Oxaluric acid,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C(N=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2420.1 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Oxaluric acid GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2022-08-08 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxaluric acid 10V, Positive-QTOF | splash10-001l-6900000000-89b582944cfa9e667b3e | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxaluric acid 20V, Positive-QTOF | splash10-0006-9200000000-79e0dd9893858427f593 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxaluric acid 40V, Positive-QTOF | splash10-0006-9000000000-f8ad208f216969821a11 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxaluric acid 10V, Negative-QTOF | splash10-0016-9200000000-0d17e2737fb242f68e5d | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxaluric acid 20V, Negative-QTOF | splash10-000i-9100000000-2977dfd713e2fe23805f | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxaluric acid 40V, Negative-QTOF | splash10-0006-9000000000-359df73a651849f4c789 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxaluric acid 10V, Positive-QTOF | splash10-000x-9600000000-2b45bd093a0b05976381 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxaluric acid 20V, Positive-QTOF | splash10-0006-9000000000-3ad51a133db8e28f97c6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxaluric acid 40V, Positive-QTOF | splash10-0006-9000000000-ed34202536dafd502fa1 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxaluric acid 10V, Negative-QTOF | splash10-000f-9000000000-f42c28ea78c3f31ed79d | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxaluric acid 20V, Negative-QTOF | splash10-0006-9000000000-fe12a3892eeab52d5665 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxaluric acid 40V, Negative-QTOF | splash10-0006-9000000000-70ff4ec4b719b2aa2329 | 2021-10-21 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum |
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