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 21:09:15 UTC |
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Update Date | 2021-09-26 22:51:20 UTC |
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HMDB ID | HMDB0243944 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-Methylpiperidine |
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Description | 1-methylpiperidine belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. 1-methylpiperidine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N-methylpiperidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Methylpiperidine 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/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3 |
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Synonyms | Value | Source |
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1-Methyl-piperidine | ChEMBL | N-Methylpiperidine | MeSH | N-Methylpiperidine hydrochloride | MeSH |
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Chemical Formula | C6H13N |
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Average Molecular Weight | 99.177 |
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Monoisotopic Molecular Weight | 99.104799423 |
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IUPAC Name | 1-methylpiperidine |
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Traditional Name | N-methylpiperidine |
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CAS Registry Number | Not Available |
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SMILES | CN1CCCCC1 |
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InChI Identifier | InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3 |
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InChI Key | PAMIQIKDUOTOBW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Piperidines |
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Sub Class | Not Available |
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Direct Parent | Piperidines |
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Alternative Parents | |
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Substituents | - Piperidine
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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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Spectra |
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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-Methylpiperidine GC-MS (Non-derivatized) - 70eV, Positive | splash10-006t-9000000000-b00c4518168654acc960 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methylpiperidine 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 - N-Methylpiperidine 10V, Positive-QTOF | splash10-0udi-0900000000-ce32e2fba4e783e78430 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylpiperidine 20V, Positive-QTOF | splash10-0udi-3900000000-608a25ed30874f020bd1 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylpiperidine 40V, Positive-QTOF | splash10-001i-9000000000-d745e1f7b8f59de31ba4 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylpiperidine 10V, Negative-QTOF | splash10-0002-9000000000-0fd0f93c22e59fff966c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylpiperidine 20V, Negative-QTOF | splash10-0002-9000000000-3d975be4d7d072c2bafc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylpiperidine 40V, Negative-QTOF | splash10-067i-9000000000-3eadbeb008c7da7a2d4a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylpiperidine 10V, Positive-QTOF | splash10-0udi-0900000000-2cb596f269ee031d22f4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylpiperidine 20V, Positive-QTOF | splash10-0udi-3900000000-82f2408d3f8d60c04720 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylpiperidine 40V, Positive-QTOF | splash10-0002-9000000000-ca7e115e1d7a56085a46 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylpiperidine 10V, Negative-QTOF | splash10-0002-9000000000-9026c27716a040616792 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylpiperidine 20V, Negative-QTOF | splash10-0002-9000000000-9026c27716a040616792 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylpiperidine 40V, Negative-QTOF | splash10-0002-9000000000-8897d2c2d1dee8e1c338 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 12291 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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