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 22:19:19 UTC |
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Update Date | 2021-09-26 22:53:34 UTC |
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HMDB ID | HMDB0245231 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Methylhistamine |
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Description | 2-methylhistamine belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group. 2-methylhistamine 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. Based on a literature review a significant number of articles have been published on 2-methylhistamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methylhistamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methylhistamine 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/C6H11N3/c1-5-8-4-6(9-5)2-3-7/h4H,2-3,7H2,1H3,(H,8,9) |
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Synonyms | Value | Source |
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2-Methylhistamine dihydrochloride | MeSH |
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Chemical Formula | C6H11N3 |
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Average Molecular Weight | 125.175 |
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Monoisotopic Molecular Weight | 125.095297366 |
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IUPAC Name | 2-(2-methyl-1H-imidazol-5-yl)ethan-1-amine |
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Traditional Name | 2-(2-methyl-3H-imidazol-4-yl)ethanamine |
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CAS Registry Number | Not Available |
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SMILES | CC1=NC=C(CCN)N1 |
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InChI Identifier | InChI=1S/C6H11N3/c1-5-8-4-6(9-5)2-3-7/h4H,2-3,7H2,1H3,(H,8,9) |
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InChI Key | XDKYTXBAVJELDQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Amines |
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Direct Parent | 2-arylethylamines |
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Alternative Parents | |
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Substituents | - 2-arylethylamine
- Aralkylamine
- Heteroaromatic compound
- Imidazole
- Azole
- Azacycle
- Organoheterocyclic compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary aliphatic amine
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-Methylhistamine,1TMS,isomer #1 | CC1=NC=C(CCN[Si](C)(C)C)[NH]1 | 1508.6 | Semi standard non polar | 33892256 | 2-Methylhistamine,1TMS,isomer #1 | CC1=NC=C(CCN[Si](C)(C)C)[NH]1 | 1486.6 | Standard non polar | 33892256 | 2-Methylhistamine,1TMS,isomer #1 | CC1=NC=C(CCN[Si](C)(C)C)[NH]1 | 1926.4 | Standard polar | 33892256 | 2-Methylhistamine,1TMS,isomer #2 | CC1=NC=C(CCN)N1[Si](C)(C)C | 1510.0 | Semi standard non polar | 33892256 | 2-Methylhistamine,1TMS,isomer #2 | CC1=NC=C(CCN)N1[Si](C)(C)C | 1470.7 | Standard non polar | 33892256 | 2-Methylhistamine,1TMS,isomer #2 | CC1=NC=C(CCN)N1[Si](C)(C)C | 2085.9 | Standard polar | 33892256 | 2-Methylhistamine,2TMS,isomer #1 | CC1=NC=C(CCN([Si](C)(C)C)[Si](C)(C)C)[NH]1 | 1757.2 | Semi standard non polar | 33892256 | 2-Methylhistamine,2TMS,isomer #1 | CC1=NC=C(CCN([Si](C)(C)C)[Si](C)(C)C)[NH]1 | 1724.1 | Standard non polar | 33892256 | 2-Methylhistamine,2TMS,isomer #1 | CC1=NC=C(CCN([Si](C)(C)C)[Si](C)(C)C)[NH]1 | 1898.5 | Standard polar | 33892256 | 2-Methylhistamine,2TMS,isomer #2 | CC1=NC=C(CCN[Si](C)(C)C)N1[Si](C)(C)C | 1650.6 | Semi standard non polar | 33892256 | 2-Methylhistamine,2TMS,isomer #2 | CC1=NC=C(CCN[Si](C)(C)C)N1[Si](C)(C)C | 1639.8 | Standard non polar | 33892256 | 2-Methylhistamine,2TMS,isomer #2 | CC1=NC=C(CCN[Si](C)(C)C)N1[Si](C)(C)C | 1778.5 | Standard polar | 33892256 | 2-Methylhistamine,3TMS,isomer #1 | CC1=NC=C(CCN([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C | 1893.8 | Semi standard non polar | 33892256 | 2-Methylhistamine,3TMS,isomer #1 | CC1=NC=C(CCN([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C | 1822.1 | Standard non polar | 33892256 | 2-Methylhistamine,3TMS,isomer #1 | CC1=NC=C(CCN([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C | 1768.9 | Standard polar | 33892256 | 2-Methylhistamine,1TBDMS,isomer #1 | CC1=NC=C(CCN[Si](C)(C)C(C)(C)C)[NH]1 | 1759.6 | Semi standard non polar | 33892256 | 2-Methylhistamine,1TBDMS,isomer #1 | CC1=NC=C(CCN[Si](C)(C)C(C)(C)C)[NH]1 | 1730.2 | Standard non polar | 33892256 | 2-Methylhistamine,1TBDMS,isomer #1 | CC1=NC=C(CCN[Si](C)(C)C(C)(C)C)[NH]1 | 2043.8 | Standard polar | 33892256 | 2-Methylhistamine,1TBDMS,isomer #2 | CC1=NC=C(CCN)N1[Si](C)(C)C(C)(C)C | 1778.3 | Semi standard non polar | 33892256 | 2-Methylhistamine,1TBDMS,isomer #2 | CC1=NC=C(CCN)N1[Si](C)(C)C(C)(C)C | 1696.0 | Standard non polar | 33892256 | 2-Methylhistamine,1TBDMS,isomer #2 | CC1=NC=C(CCN)N1[Si](C)(C)C(C)(C)C | 2123.5 | Standard polar | 33892256 | 2-Methylhistamine,2TBDMS,isomer #1 | CC1=NC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]1 | 2134.7 | Semi standard non polar | 33892256 | 2-Methylhistamine,2TBDMS,isomer #1 | CC1=NC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]1 | 2152.8 | Standard non polar | 33892256 | 2-Methylhistamine,2TBDMS,isomer #1 | CC1=NC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]1 | 2072.0 | Standard polar | 33892256 | 2-Methylhistamine,2TBDMS,isomer #2 | CC1=NC=C(CCN[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C | 2139.2 | Semi standard non polar | 33892256 | 2-Methylhistamine,2TBDMS,isomer #2 | CC1=NC=C(CCN[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C | 2089.9 | Standard non polar | 33892256 | 2-Methylhistamine,2TBDMS,isomer #2 | CC1=NC=C(CCN[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C | 1987.3 | Standard polar | 33892256 | 2-Methylhistamine,3TBDMS,isomer #1 | CC1=NC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C | 2527.1 | Semi standard non polar | 33892256 | 2-Methylhistamine,3TBDMS,isomer #1 | CC1=NC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C | 2447.2 | Standard non polar | 33892256 | 2-Methylhistamine,3TBDMS,isomer #1 | CC1=NC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C | 2102.1 | 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 - 2-Methylhistamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0032-9200000000-e38211a652c817f72c50 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methylhistamine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - 2-Methylhistamine 10V, Positive-QTOF | splash10-056r-0900000000-1f050c57e531de4ffb17 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylhistamine 20V, Positive-QTOF | splash10-0a59-9600000000-81b7193503cd754c1726 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylhistamine 40V, Positive-QTOF | splash10-0pvl-9000000000-76b4d3b7d33739a2c038 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylhistamine 10V, Negative-QTOF | splash10-0089-9800000000-78dc24a76d39cf81c61a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylhistamine 20V, Negative-QTOF | splash10-00xu-9300000000-a10dad1bc00009fc628a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylhistamine 40V, Negative-QTOF | splash10-0006-9000000000-77cdbd6b765da1760281 | 2021-10-12 | 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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