Record Information |
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Version | 2.0 |
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Created at | 2020-11-23 19:42:17 UTC |
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Updated at | 2021-08-19 23:59:29 UTC |
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NP-MRD ID | NP0002863 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | N-Acetyl-histidine |
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Provided By | BMRB |
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Description | N-Acetylhistidine, also known as N-alpha-L-histidine or N-hydroxy-aabp, belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Acetylhistidine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. N-Acetyl-histidine is found in Apis cerana and Trypanosoma brucei. N-Acetyl-histidine was first documented in 1966 (PMID: 5949241). Based on a literature review very few articles have been published on N-Acetylhistidine (PMID: 7357028). |
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Structure | CC(=O)N[C@@H](CC1=CNC=N1)C(O)=O InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 |
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Synonyms | Value | Source |
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N-Acetyl histidine | ChEBI | N-alpha-L-Histidine | ChEBI | N-Hydroxy-aabp | ChEBI | N-a-L-Histidine | Generator | N-Α-L-histidine | Generator | N-Acetylhistidine, (DL)-isomer | HMDB | N-Acetylhistidine monohydrate | HMDB | (2S)-2-Acetamido-3-(1H-imidazol-5-yl)propanoic acid | HMDB | (2S)-2-Acetamido-3-(1H-imidazol-5-yl)propionic acid | HMDB | (S)-2-Acetamido-3-(1H-imidazol-4-yl)propanoicacid | HMDB | N-Acetyl-L-histidine | HMDB | N-alpha-Acetyl-L-histidine | HMDB | N-Α-acetyl-L-histidine | HMDB | N2-Acetylhistidine | HMDB | Nalpha-acetyl-L-histidine | HMDB | Nalpha-acetylhistidine | HMDB | Nα-acetyl-L-histidine | HMDB | Nα-acetylhistidine | HMDB | alpha-N-Acetyl-L-histidine | HMDB | Α-N-acetyl-L-histidine | HMDB | N-Acetylhistidine | ChEBI |
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Chemical Formula | C8H11N3O3 |
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Average Mass | 197.1940 Da |
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Monoisotopic Mass | 197.08004 Da |
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IUPAC Name | (2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoic acid |
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Traditional Name | (2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)N[C@@H](CC1=CNC=N1)C(O)=O |
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InChI Identifier | InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 |
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InChI Key | KBOJOGQFRVVWBH-ZETCQYMHSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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 | 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 | Histidine and derivatives |
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Alternative Parents | |
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Substituents | - Histidine or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Imidazolyl carboxylic acid derivative
- Azole
- Imidazole
- Heteroaromatic compound
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Not Available |
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Experimental Properties | |
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Predicted Properties | |
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