Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-30 00:07:46 UTC |
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Update Date | 2021-09-26 22:48:56 UTC |
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HMDB ID | HMDB0242342 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol |
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Description | 1,13-dimethyl-10-[(oxolan-2-yl)methyl]-10-azatricyclo[7.3.1.0²,⁷]trideca-2(7),3,5-trien-4-ol belongs to the class of organic compounds known as 2,6-dimethyl-3-benzazocines. These are aromatic compounds containing a 6,7-benzomorphan skeleton, which is substituted by methyl group at the 2- and 6-positions. Based on a literature review very few articles have been published on 1,13-dimethyl-10-[(oxolan-2-yl)methyl]-10-azatricyclo[7.3.1.0²,⁷]trideca-2(7),3,5-trien-4-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,9r,13r)-1,13-dimethyl-10-[[(2r)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol 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 | CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CC1CCCO1 InChI=1S/C19H27NO2/c1-13-18-10-14-5-6-15(21)11-17(14)19(13,2)7-8-20(18)12-16-4-3-9-22-16/h5-6,11,13,16,18,21H,3-4,7-10,12H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H27NO2 |
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Average Molecular Weight | 301.43 |
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Monoisotopic Molecular Weight | 301.204179113 |
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IUPAC Name | 1,13-dimethyl-10-[(oxolan-2-yl)methyl]-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol |
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Traditional Name | 1,13-dimethyl-10-(oxolan-2-ylmethyl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol |
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CAS Registry Number | Not Available |
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SMILES | CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CC1CCCO1 |
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InChI Identifier | InChI=1S/C19H27NO2/c1-13-18-10-14-5-6-15(21)11-17(14)19(13,2)7-8-20(18)12-16-4-3-9-22-16/h5-6,11,13,16,18,21H,3-4,7-10,12H2,1-2H3 |
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InChI Key | NLKLXMMOJZHSCB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2,6-dimethyl-3-benzazocines. These are aromatic compounds containing a 6,7-benzomorphan skeleton, which is substituted by methyl group at the 2- and 6-positions. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | 6,7-benzomorphans |
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Sub Class | 2,6-dimethyl-3-benzazocines |
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Direct Parent | 2,6-dimethyl-3-benzazocines |
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Alternative Parents | |
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Substituents | - 2,6-dimethyl-3-benzazocine
- 4-hydroxy-6,7-benzomorphan
- Benzazocine
- Tetralin
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Piperidine
- Benzenoid
- Oxolane
- Tertiary aliphatic amine
- Tertiary amine
- Organoheterocyclic compound
- Oxacycle
- Ether
- Dialkyl ether
- Azacycle
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Organooxygen compound
- Organonitrogen 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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(1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol,1TMS,isomer #1 | CC1C2CC3=CC=C(O[Si](C)(C)C)C=C3C1(C)CCN2CC1CCCO1 | 2557.8 | Semi standard non polar | 33892256 | (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol,1TMS,isomer #1 | CC1C2CC3=CC=C(O[Si](C)(C)C)C=C3C1(C)CCN2CC1CCCO1 | 2496.7 | Standard non polar | 33892256 | (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol,1TMS,isomer #1 | CC1C2CC3=CC=C(O[Si](C)(C)C)C=C3C1(C)CCN2CC1CCCO1 | 2890.5 | Standard polar | 33892256 | (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol,1TBDMS,isomer #1 | CC1C2CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3C1(C)CCN2CC1CCCO1 | 2824.6 | Semi standard non polar | 33892256 | (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol,1TBDMS,isomer #1 | CC1C2CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3C1(C)CCN2CC1CCCO1 | 2760.9 | Standard non polar | 33892256 | (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol,1TBDMS,isomer #1 | CC1C2CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3C1(C)CCN2CC1CCCO1 | 3030.2 | 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 - (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ei-4290000000-9ab12bdee3ac2ad96225 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol 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 - (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol 10V, Positive-QTOF | splash10-0udi-1009000000-fb3ab40209d0a8805e62 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol 20V, Positive-QTOF | splash10-0udi-1019000000-aa56ee0bca8162ee7ae7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol 40V, Positive-QTOF | splash10-052r-9410000000-4cd53d28bcd0669559c0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol 10V, Negative-QTOF | splash10-0udi-0009000000-c13846c7924bed294683 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol 20V, Negative-QTOF | splash10-0udi-3049000000-c99cdc36aae2f400348a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol 40V, Negative-QTOF | splash10-014i-5190000000-e6b8484bfc896af7323a | 2021-10-12 | Wishart Lab | View Spectrum |
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