Record Information |
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Version |
1.0 |
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Update Date |
1/22/2018 12:54:54 PM |
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Metabolite ID | PAMDB110626 |
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Identification |
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Name: |
N-carbamoyl-L-aspartate |
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Description: | An N-carbamoyl-L-α-amino acid anion obtained by deprotonation of the carboxy groups of N-carbamoyl-L-aspartic acid. |
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Structure |
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Synonyms: | -
carbamyul-L-aspartate
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carbamyul-aspartate
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carbamoyl-aspartate
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carbamyl-aspartate
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carbamyl-L-aspartate
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Chemical Formula: |
C5H6N2O5
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Average Molecular Weight: |
174.11 |
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Monoisotopic Molecular
Weight: |
176.0433213777 |
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InChI Key: |
HLKXYZVTANABHZ-REOHCLBHSA-L |
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InChI: |
InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/t2-/m0/s1 |
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CAS
number: |
13184-27-5 |
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IUPAC Name: | N-carbamoyl-L-aspartate |
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Traditional IUPAC Name: |
carbamylaspartic acid |
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SMILES: | C(=O)([O-])CC(NC(N)=O)C([O-])=O |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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Kingdom |
Chemical entities |
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Super Class | Organic compounds |
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Class |
Organic acids and derivatives |
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Sub Class | Carboxylic acids and derivatives |
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Direct Parent |
Aspartic acid and derivatives |
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Alternative Parents |
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Substituents |
- Aspartic acid or derivatives
- Dicarboxylic acid or derivatives
- Fatty acid
- Isourea
- Carboximidamide
- Carboxylic acid
- Carboximidic acid derivative
- Organic oxide
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Imine
- Organopnictogen compound
- Organic oxygen compound
- Aliphatic acyclic compound
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Molecular Framework |
Aliphatic acyclic compounds |
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External Descriptors |
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Physical Properties |
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State: |
Solid |
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Charge: | -2 |
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Melting point: |
174 - 175 °C |
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Experimental Properties: |
Property | Value | Reference |
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Melting Point | 174 - 175 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 3.7 mg/mL | Not Available | LogP | Not Available | Not Available |
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Predicted Properties |
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Biological Properties |
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Cellular Locations: |
Not Available |
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Reactions: | |
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Pathways: |
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Spectra |
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Spectra: |
Spectrum Type | Description | Splash Key | |
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GC-MS | GC-MS Spectrum - GC-MS (4 TMS) | splash10-0f89-3940000000-f6b458a8d8c1bb66550a | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (3 TMS) | splash10-03di-1910000000-8a8dd39c35aa7c99f81a | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | Not Available |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-001i-2900000000-8579bc85efea27463b1a | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-00di-9000000000-bfd715a5dec069d32aea | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-00di-9000000000-17769f0943f627a57c64 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative | splash10-0059-0900000000-d1e136c596eda61fdad6 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative | splash10-001i-1900000000-d9c4b6edb79ec7db500c | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative | splash10-000i-9500000000-8a0f02bbd32fdd0af067 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative | splash10-000i-9100000000-c1e7be64cc9ef25c1291 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative | splash10-0006-9000000000-d90115a5ff29ff776135 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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2D NMR | [1H,13C] 2D NMR Spectrum | Not Available |
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References |
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References: |
- Mehboob S, Mulhearn DC, Truong K, Johnson ME, Santarsiero BD (2010)Structure of dihydroorotase from Bacillus anthracis at 2.6 Å resolution. Acta crystallographica. Section F, Structural biology and crystallization communications 66, Pubmed: 21045288
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Synthesis Reference: |
Not Available |
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Material Safety Data Sheet (MSDS) |
Download (PDF) |
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Links |
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External Links: |
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