Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:27:24 UTC |
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Update Date | 2021-09-26 22:51:56 UTC |
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HMDB ID | HMDB0244289 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Methyl-5-nitroimidazol-1-ylacetic acid |
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Description | 2-Methyl-5-nitroimidazol-1-ylacetic acid, also known as 1-acetic acid-2-methyl-5-nitroimidazole or 1-carboxymethylmetronidazole, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a small amount of articles have been published on 2-Methyl-5-nitroimidazol-1-ylacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methyl-5-nitroimidazol-1-ylacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methyl-5-nitroimidazol-1-ylacetic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC1=NC=C(N1CC(O)=O)[N+]([O-])=O InChI=1S/C6H7N3O4/c1-4-7-2-5(9(12)13)8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11) |
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Synonyms | Value | Source |
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2-Methyl-5-nitroimidazol-1-ylacetate | Generator | 1-Acetic acid-2-methyl-5-nitroimidazole | HMDB | 1-Carboxymethylmetronidazole | HMDB | Metronidazole-1-acetic acid | HMDB |
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Chemical Formula | C6H7N3O4 |
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Average Molecular Weight | 185.139 |
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Monoisotopic Molecular Weight | 185.043655717 |
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IUPAC Name | 2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetic acid |
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Traditional Name | (2-methyl-5-nitroimidazol-1-yl)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1=NC=C(N1CC(O)=O)[N+]([O-])=O |
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InChI Identifier | InChI=1S/C6H7N3O4/c1-4-7-2-5(9(12)13)8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11) |
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InChI Key | RVEGZXNRNWUYKI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. |
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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 | Alpha amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Alpha-amino acid or derivatives
- 1,2,5-trisubstituted-imidazole
- Imidazolyl carboxylic acid derivative
- Nitroimidazole
- Trisubstituted imidazole
- Nitroaromatic compound
- N-substituted imidazole
- Heteroaromatic compound
- Imidazole
- Azole
- Organic nitro compound
- C-nitro compound
- Carboxylic acid
- Azacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Organic oxoazanium
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic oxide
- Organopnictogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Organic zwitterion
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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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 IndicesUnderivatized |
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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 - 2-Methyl-5-nitroimidazol-1-ylacetic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f6x-9400000000-cd6572bca65aac02cfb0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-5-nitroimidazol-1-ylacetic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-5-nitroimidazol-1-ylacetic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-5-nitroimidazol-1-ylacetic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | 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, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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