Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 14:45:12 UTC |
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Update Date | 2021-09-26 23:09:46 UTC |
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HMDB ID | HMDB0255176 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-Methyl-L-histidine |
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Description | 3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid 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. Based on a literature review very few articles have been published on 3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-methyl-l-histidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Methyl-L-histidine 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 | InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12) |
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Synonyms | Value | Source |
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3-(1H-Imidazol-5-yl)-2-(methylamino)propanoate | Generator |
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Chemical Formula | C7H11N3O2 |
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Average Molecular Weight | 169.184 |
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Monoisotopic Molecular Weight | 169.085126606 |
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IUPAC Name | 3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid |
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Traditional Name | 3-(3H-imidazol-4-yl)-2-(methylamino)propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CNC(CC1=CN=CN1)C(O)=O |
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InChI Identifier | InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12) |
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InChI Key | CYZKJBZEIFWZSR-UHFFFAOYSA-N |
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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
- Alpha-amino acid
- Imidazolyl carboxylic acid derivative
- Aralkylamine
- Azole
- Imidazole
- Heteroaromatic compound
- Amino acid
- Carboxylic acid
- Secondary aliphatic amine
- Monocarboxylic acid or derivatives
- Secondary amine
- Organoheterocyclic compound
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Amine
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-Methyl-L-histidine,2TMS,isomer #1 | CN(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 1825.9 | Semi standard non polar | 33892256 | N-Methyl-L-histidine,2TMS,isomer #1 | CN(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 1834.4 | Standard non polar | 33892256 | N-Methyl-L-histidine,2TMS,isomer #1 | CN(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2190.6 | Standard polar | 33892256 | N-Methyl-L-histidine,2TMS,isomer #2 | CNC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1812.5 | Semi standard non polar | 33892256 | N-Methyl-L-histidine,2TMS,isomer #2 | CNC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1722.8 | Standard non polar | 33892256 | N-Methyl-L-histidine,2TMS,isomer #2 | CNC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2186.0 | Standard polar | 33892256 | N-Methyl-L-histidine,2TMS,isomer #3 | CN(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C | 1945.2 | Semi standard non polar | 33892256 | N-Methyl-L-histidine,2TMS,isomer #3 | CN(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C | 1864.2 | Standard non polar | 33892256 | N-Methyl-L-histidine,2TMS,isomer #3 | CN(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C | 2329.3 | Standard polar | 33892256 | N-Methyl-L-histidine,3TMS,isomer #1 | CN(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 1945.2 | Semi standard non polar | 33892256 | N-Methyl-L-histidine,3TMS,isomer #1 | CN(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 1884.5 | Standard non polar | 33892256 | N-Methyl-L-histidine,3TMS,isomer #1 | CN(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2098.2 | Standard polar | 33892256 | N-Methyl-L-histidine,2TBDMS,isomer #1 | CN(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2280.6 | Semi standard non polar | 33892256 | N-Methyl-L-histidine,2TBDMS,isomer #1 | CN(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2303.3 | Standard non polar | 33892256 | N-Methyl-L-histidine,2TBDMS,isomer #1 | CN(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2407.3 | Standard polar | 33892256 | N-Methyl-L-histidine,2TBDMS,isomer #2 | CNC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2275.8 | Semi standard non polar | 33892256 | N-Methyl-L-histidine,2TBDMS,isomer #2 | CNC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2180.9 | Standard non polar | 33892256 | N-Methyl-L-histidine,2TBDMS,isomer #2 | CNC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2353.0 | Standard polar | 33892256 | N-Methyl-L-histidine,2TBDMS,isomer #3 | CN(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C | 2426.0 | Semi standard non polar | 33892256 | N-Methyl-L-histidine,2TBDMS,isomer #3 | CN(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C | 2302.5 | Standard non polar | 33892256 | N-Methyl-L-histidine,2TBDMS,isomer #3 | CN(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C | 2490.1 | Standard polar | 33892256 | N-Methyl-L-histidine,3TBDMS,isomer #1 | CN(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2638.1 | Semi standard non polar | 33892256 | N-Methyl-L-histidine,3TBDMS,isomer #1 | CN(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2541.5 | Standard non polar | 33892256 | N-Methyl-L-histidine,3TBDMS,isomer #1 | CN(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2418.4 | 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 - N-Methyl-L-histidine GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9500000000-c978dcf58089ab0d751d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methyl-L-histidine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methyl-L-histidine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methyl-L-histidine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methyl-L-histidine GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methyl-L-histidine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methyl-L-histidine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methyl-L-histidine GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | 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) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
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