Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-28 20:13:26 UTC |
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Update Date | 2021-09-26 22:48:54 UTC |
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HMDB ID | HMDB0242251 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (+)-Epibatidine |
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Description | Epibatidine belongs to the class of organic compounds known as epibatidine analogues. Epibatidine analogues are compounds containing an epibatidine moiety, with a structure characterized by a 2-chloropyridine moiety connected to an 7-azabicyclo[2.2.1]heptane in exo position. Based on a literature review a significant number of articles have been published on Epibatidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+)-epibatidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+)-Epibatidine 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 | ClC1=CC=C(C=N1)C1CC2CCC1N2 InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2 |
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Synonyms | Not Available |
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Chemical Formula | C11H13ClN2 |
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Average Molecular Weight | 208.687 |
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Monoisotopic Molecular Weight | 208.076726133 |
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IUPAC Name | 2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane |
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Traditional Name | epibatidine |
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CAS Registry Number | Not Available |
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SMILES | ClC1=CC=C(C=N1)C1CC2CCC1N2 |
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InChI Identifier | InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2 |
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InChI Key | NLPRAJRHRHZCQQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as epibatidine analogues. Epibatidine analogues are compounds containing an epibatidine moiety, with a structure characterized by a 2-chloropyridine moiety connected to an 7-azabicyclo[2.2.1]Heptane in exo position. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Epibatidine analogues |
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Sub Class | Not Available |
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Direct Parent | Epibatidine analogues |
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Alternative Parents | |
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Substituents | - Epibatidine-skeleton
- Pyrrolidinylpyridine
- 2-halopyridine
- Aralkylamine
- Aryl chloride
- Aryl halide
- Pyridine
- Heteroaromatic compound
- Pyrrolidine
- Azacycle
- Secondary aliphatic amine
- Secondary amine
- Organoheterocyclic compound
- Amine
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(+)-Epibatidine,1TMS,isomer #1 | C[Si](C)(C)N1C2CCC1C(C1=CC=C(Cl)N=C1)C2 | 1847.1 | Semi standard non polar | 33892256 | (+)-Epibatidine,1TMS,isomer #1 | C[Si](C)(C)N1C2CCC1C(C1=CC=C(Cl)N=C1)C2 | 2012.6 | Standard non polar | 33892256 | (+)-Epibatidine,1TMS,isomer #1 | C[Si](C)(C)N1C2CCC1C(C1=CC=C(Cl)N=C1)C2 | 2436.9 | Standard polar | 33892256 | (+)-Epibatidine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C2CCC1C(C1=CC=C(Cl)N=C1)C2 | 2116.2 | Semi standard non polar | 33892256 | (+)-Epibatidine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C2CCC1C(C1=CC=C(Cl)N=C1)C2 | 2279.9 | Standard non polar | 33892256 | (+)-Epibatidine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C2CCC1C(C1=CC=C(Cl)N=C1)C2 | 2589.2 | 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 - (+)-Epibatidine GC-MS (Non-derivatized) - 70eV, Positive | splash10-017l-9800000000-f9be6efcb287e3c5e76d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+)-Epibatidine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+)-Epibatidine 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 - (+)-Epibatidine 10V, Positive-QTOF | splash10-0a4i-0190000000-046959b515e82db7e6fb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Epibatidine 20V, Positive-QTOF | splash10-0a4i-3390000000-8f766845caae11ffc884 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Epibatidine 40V, Positive-QTOF | splash10-0fsi-8900000000-8bd101dee7036183998d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Epibatidine 10V, Negative-QTOF | splash10-0a4i-0190000000-8d4deb0cede3f9c09d4f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Epibatidine 20V, Negative-QTOF | splash10-0a4i-0590000000-9918548508966d5ecabf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Epibatidine 40V, Negative-QTOF | splash10-05fu-2900000000-26082d9becf367cbadfd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Epibatidine 10V, Positive-QTOF | splash10-0a4i-0090000000-535cc7ec7e9fa7416616 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Epibatidine 20V, Positive-QTOF | splash10-0a4i-0090000000-535cc7ec7e9fa7416616 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Epibatidine 40V, Positive-QTOF | splash10-057l-0920000000-669298ad58e120ed70c3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Epibatidine 10V, Negative-QTOF | splash10-0a4i-0090000000-31fc562f3420cf79d8c8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Epibatidine 20V, Negative-QTOF | splash10-0a4i-1190000000-4c8b54092b4670dea254 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Epibatidine 40V, Negative-QTOF | splash10-001i-9200000000-bb84d221e09ef401c376 | 2021-10-12 | Wishart Lab | View Spectrum |
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