Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-04 19:02:50 UTC |
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Update Date | 2019-07-23 07:15:12 UTC |
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HMDB ID | HMDB0060840 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-Desmethyldoxepin |
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Description | N-Desmethyldoxepin is a metabolite of doxepin. Doxepin is a psychotropic agent with tricyclic antidepressant and anxiolytic properties, known under many brand-names such as Aponal, the original preparation by Boehringer-Mannheim, now part of the Roche group; Adapine, Doxal, Deptran, Sinquan and Sinequan. As doxepin hydrochloride, it is the active ingredient in cream-based preparations (Zonalon and Xepin) for the treatment of dermatological itch. (Wikipedia ) |
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Structure | CNCC\C=C1\C2=C(COC3=C1C=CC=C3)C=CC=C2 InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10- |
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Synonyms | Value | Source |
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(Z)-N-Desmethyldoxepin | ChEBI | cis-Desmethyldoxepin | ChEBI | cis-N-Desmethyldoxepin | ChEBI | Demethyldoxepin | HMDB | Desmethyldoxepin, (e)-isomer | HMDB | Nordoxepin | HMDB | Desmethyldoxepin | HMDB | Desmethyldoxepin hydrochloride | HMDB | Desmethyldoxepin, (Z)-isomer | HMDB |
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Chemical Formula | C18H19NO |
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Average Molecular Weight | 265.3496 |
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Monoisotopic Molecular Weight | 265.146664235 |
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IUPAC Name | methyl({3-[(2Z)-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine |
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Traditional Name | methyl({3-[(2Z)-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine |
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CAS Registry Number | 58534-46-6 |
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SMILES | CNCC\C=C1\C2=C(COC3=C1C=CC=C3)C=CC=C2 |
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InChI Identifier | InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10- |
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InChI Key | HVKCEFHNSNZIHO-YBEGLDIGSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzoxepines |
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Sub Class | Dibenzoxepines |
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Direct Parent | Dibenzoxepines |
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Alternative Parents | |
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Substituents | - Dibenzoxepine
- Alkyl aryl ether
- Benzenoid
- Oxacycle
- Secondary amine
- Ether
- Secondary aliphatic amine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Amine
- 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 | |
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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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N-Desmethyldoxepin,1TMS,isomer #1 | CN(CC/C=C1/C2=CC=CC=C2COC2=CC=CC=C12)[Si](C)(C)C | 2514.3 | Semi standard non polar | 33892256 | N-Desmethyldoxepin,1TMS,isomer #1 | CN(CC/C=C1/C2=CC=CC=C2COC2=CC=CC=C12)[Si](C)(C)C | 2442.6 | Standard non polar | 33892256 | N-Desmethyldoxepin,1TMS,isomer #1 | CN(CC/C=C1/C2=CC=CC=C2COC2=CC=CC=C12)[Si](C)(C)C | 3125.4 | Standard polar | 33892256 | N-Desmethyldoxepin,1TBDMS,isomer #1 | CN(CC/C=C1/C2=CC=CC=C2COC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2726.6 | Semi standard non polar | 33892256 | N-Desmethyldoxepin,1TBDMS,isomer #1 | CN(CC/C=C1/C2=CC=CC=C2COC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2688.6 | Standard non polar | 33892256 | N-Desmethyldoxepin,1TBDMS,isomer #1 | CN(CC/C=C1/C2=CC=CC=C2COC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3223.2 | 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 - N-Desmethyldoxepin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9140000000-c82077a7c3bebcc3a7e0 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Desmethyldoxepin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Desmethyldoxepin 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-Desmethyldoxepin 10V, Positive-QTOF | splash10-014r-0090000000-640c381a8a220acdd6a1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyldoxepin 20V, Positive-QTOF | splash10-00kr-3190000000-3445698d3595ed148808 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyldoxepin 40V, Positive-QTOF | splash10-0f6x-9640000000-6a82b8594aa1a9414304 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyldoxepin 10V, Negative-QTOF | splash10-03di-0090000000-681052c04b852a0c46fd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyldoxepin 20V, Negative-QTOF | splash10-03di-1090000000-c550628b634c6901a259 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyldoxepin 40V, Negative-QTOF | splash10-053u-6190000000-5edfe7c7acd231e3e5e2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyldoxepin 10V, Positive-QTOF | splash10-014i-0090000000-2553ba0c11b34cc0d04f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyldoxepin 20V, Positive-QTOF | splash10-000i-0090000000-2e7069eda57ac81a98ea | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyldoxepin 40V, Positive-QTOF | splash10-0a4u-1790000000-7dec2de1219ffc1c73d1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyldoxepin 10V, Negative-QTOF | splash10-03di-0090000000-1f4e1c77bccde6d52d61 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyldoxepin 20V, Negative-QTOF | splash10-03di-0090000000-cb241f7ffb9f6ff94715 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyldoxepin 40V, Negative-QTOF | splash10-014l-0390000000-030b383262d83abcb536 | 2021-10-12 | Wishart Lab | View Spectrum |
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