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 23:31:40 UTC |
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Update Date | 2021-09-26 22:55:39 UTC |
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HMDB ID | HMDB0246510 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Methylhistamine |
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Description | 4-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. 4-methylhistamine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 4-methylhistamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methylhistamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-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/c1-5-6(2-3-7)9-4-8-5/h4H,2-3,7H2,1H3,(H,8,9) |
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Synonyms | Value | Source |
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5-Methylhistamine | ChEBI | 4-Methylhistamine dihydrochloride | MeSH | 4-Methylhistamine hydride | 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-(5-methyl-1H-imidazol-4-yl)ethan-1-amine |
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Traditional Name | 4-methylhistamine |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(CCN)N=CN1 |
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InChI Identifier | InChI=1S/C6H11N3/c1-5-6(2-3-7)9-4-8-5/h4H,2-3,7H2,1H3,(H,8,9) |
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InChI Key | UGYXPZQILZRKJJ-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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4-Methylhistamine,1TMS,isomer #1 | CC1=C(CCN[Si](C)(C)C)N=C[NH]1 | 1536.3 | Semi standard non polar | 33892256 | 4-Methylhistamine,1TMS,isomer #1 | CC1=C(CCN[Si](C)(C)C)N=C[NH]1 | 1555.6 | Standard non polar | 33892256 | 4-Methylhistamine,1TMS,isomer #1 | CC1=C(CCN[Si](C)(C)C)N=C[NH]1 | 1960.7 | Standard polar | 33892256 | 4-Methylhistamine,1TMS,isomer #2 | CC1=C(CCN)N=CN1[Si](C)(C)C | 1527.6 | Semi standard non polar | 33892256 | 4-Methylhistamine,1TMS,isomer #2 | CC1=C(CCN)N=CN1[Si](C)(C)C | 1492.0 | Standard non polar | 33892256 | 4-Methylhistamine,1TMS,isomer #2 | CC1=C(CCN)N=CN1[Si](C)(C)C | 2121.2 | Standard polar | 33892256 | 4-Methylhistamine,2TMS,isomer #1 | CC1=C(CCN[Si](C)(C)C)N=CN1[Si](C)(C)C | 1657.7 | Semi standard non polar | 33892256 | 4-Methylhistamine,2TMS,isomer #1 | CC1=C(CCN[Si](C)(C)C)N=CN1[Si](C)(C)C | 1672.6 | Standard non polar | 33892256 | 4-Methylhistamine,2TMS,isomer #1 | CC1=C(CCN[Si](C)(C)C)N=CN1[Si](C)(C)C | 1860.8 | Standard polar | 33892256 | 4-Methylhistamine,2TMS,isomer #2 | CC1=C(CCN([Si](C)(C)C)[Si](C)(C)C)N=C[NH]1 | 1798.1 | Semi standard non polar | 33892256 | 4-Methylhistamine,2TMS,isomer #2 | CC1=C(CCN([Si](C)(C)C)[Si](C)(C)C)N=C[NH]1 | 1754.0 | Standard non polar | 33892256 | 4-Methylhistamine,2TMS,isomer #2 | CC1=C(CCN([Si](C)(C)C)[Si](C)(C)C)N=C[NH]1 | 1928.3 | Standard polar | 33892256 | 4-Methylhistamine,3TMS,isomer #1 | CC1=C(CCN([Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C | 1920.8 | Semi standard non polar | 33892256 | 4-Methylhistamine,3TMS,isomer #1 | CC1=C(CCN([Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C | 1860.2 | Standard non polar | 33892256 | 4-Methylhistamine,3TMS,isomer #1 | CC1=C(CCN([Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C | 1850.4 | Standard polar | 33892256 | 4-Methylhistamine,1TBDMS,isomer #1 | CC1=C(CCN[Si](C)(C)C(C)(C)C)N=C[NH]1 | 1801.9 | Semi standard non polar | 33892256 | 4-Methylhistamine,1TBDMS,isomer #1 | CC1=C(CCN[Si](C)(C)C(C)(C)C)N=C[NH]1 | 1788.8 | Standard non polar | 33892256 | 4-Methylhistamine,1TBDMS,isomer #1 | CC1=C(CCN[Si](C)(C)C(C)(C)C)N=C[NH]1 | 2071.2 | Standard polar | 33892256 | 4-Methylhistamine,1TBDMS,isomer #2 | CC1=C(CCN)N=CN1[Si](C)(C)C(C)(C)C | 1774.5 | Semi standard non polar | 33892256 | 4-Methylhistamine,1TBDMS,isomer #2 | CC1=C(CCN)N=CN1[Si](C)(C)C(C)(C)C | 1683.0 | Standard non polar | 33892256 | 4-Methylhistamine,1TBDMS,isomer #2 | CC1=C(CCN)N=CN1[Si](C)(C)C(C)(C)C | 2180.0 | Standard polar | 33892256 | 4-Methylhistamine,2TBDMS,isomer #1 | CC1=C(CCN[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C | 2141.9 | Semi standard non polar | 33892256 | 4-Methylhistamine,2TBDMS,isomer #1 | CC1=C(CCN[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C | 2073.2 | Standard non polar | 33892256 | 4-Methylhistamine,2TBDMS,isomer #1 | CC1=C(CCN[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C | 2044.6 | Standard polar | 33892256 | 4-Methylhistamine,2TBDMS,isomer #2 | CC1=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1 | 2228.0 | Semi standard non polar | 33892256 | 4-Methylhistamine,2TBDMS,isomer #2 | CC1=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1 | 2171.6 | Standard non polar | 33892256 | 4-Methylhistamine,2TBDMS,isomer #2 | CC1=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1 | 2092.5 | Standard polar | 33892256 | 4-Methylhistamine,3TBDMS,isomer #1 | CC1=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C | 2546.5 | Semi standard non polar | 33892256 | 4-Methylhistamine,3TBDMS,isomer #1 | CC1=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C | 2453.9 | Standard non polar | 33892256 | 4-Methylhistamine,3TBDMS,isomer #1 | CC1=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C | 2158.1 | 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 - 4-Methylhistamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0032-9200000000-bc9882056b1d71bcffa5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-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 - 4-Methylhistamine 10V, Positive-QTOF | splash10-0a4i-1900000000-d7d5b56185b8e29b9ae4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylhistamine 20V, Positive-QTOF | splash10-0a4i-9600000000-f2203fdee1740d3dfdf5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylhistamine 40V, Positive-QTOF | splash10-053u-9000000000-c2f15f4413986661cc69 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylhistamine 10V, Negative-QTOF | splash10-001i-9200000000-c93d45eb9945e770c096 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylhistamine 20V, Negative-QTOF | splash10-00xr-9400000000-9025f6ff1a1ed56a4d04 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylhistamine 40V, Negative-QTOF | splash10-00kf-9000000000-822ca0512145b152290d | 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) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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