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 19:01:15 UTC |
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Update Date | 2019-07-23 07:15:09 UTC |
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HMDB ID | HMDB0060816 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Didesmethyl doxepin |
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Description | Didesmethyl doxepin 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 | NCC\C=C1/C2=CC=CC=C2COC2=CC=CC=C12 InChI=1S/C17H17NO/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17/h1-4,6-10H,5,11-12,18H2/b15-9+ |
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Synonyms | Not Available |
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Chemical Formula | C17H17NO |
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Average Molecular Weight | 251.323 |
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Monoisotopic Molecular Weight | 251.131014171 |
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IUPAC Name | 3-[(2E)-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene]propan-1-amine |
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Traditional Name | 3-[(2E)-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene]propan-1-amine |
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CAS Registry Number | Not Available |
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SMILES | NCC\C=C1/C2=CC=CC=C2COC2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C17H17NO/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17/h1-4,6-10H,5,11-12,18H2/b15-9+ |
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InChI Key | HLUSHBJOSPBFOC-OQLLNIDSSA-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
- Ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- 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 | | Show more...
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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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Didesmethyl doxepin,1TMS,isomer #1 | C[Si](C)(C)NCC/C=C1\C2=CC=CC=C2COC2=CC=CC=C12 | 2434.3 | Semi standard non polar | 33892256 | Didesmethyl doxepin,1TMS,isomer #1 | C[Si](C)(C)NCC/C=C1\C2=CC=CC=C2COC2=CC=CC=C12 | 2349.8 | Standard non polar | 33892256 | Didesmethyl doxepin,1TMS,isomer #1 | C[Si](C)(C)NCC/C=C1\C2=CC=CC=C2COC2=CC=CC=C12 | 3160.9 | Standard polar | 33892256 | Didesmethyl doxepin,2TMS,isomer #1 | C[Si](C)(C)N(CC/C=C1\C2=CC=CC=C2COC2=CC=CC=C12)[Si](C)(C)C | 2596.1 | Semi standard non polar | 33892256 | Didesmethyl doxepin,2TMS,isomer #1 | C[Si](C)(C)N(CC/C=C1\C2=CC=CC=C2COC2=CC=CC=C12)[Si](C)(C)C | 2614.0 | Standard non polar | 33892256 | Didesmethyl doxepin,2TMS,isomer #1 | C[Si](C)(C)N(CC/C=C1\C2=CC=CC=C2COC2=CC=CC=C12)[Si](C)(C)C | 3072.6 | Standard polar | 33892256 | Didesmethyl doxepin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC/C=C1\C2=CC=CC=C2COC2=CC=CC=C12 | 2680.1 | Semi standard non polar | 33892256 | Didesmethyl doxepin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC/C=C1\C2=CC=CC=C2COC2=CC=CC=C12 | 2593.4 | Standard non polar | 33892256 | Didesmethyl doxepin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC/C=C1\C2=CC=CC=C2COC2=CC=CC=C12 | 3250.8 | Standard polar | 33892256 | Didesmethyl doxepin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC/C=C1\C2=CC=CC=C2COC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3037.9 | Semi standard non polar | 33892256 | Didesmethyl doxepin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC/C=C1\C2=CC=CC=C2COC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3047.9 | Standard non polar | 33892256 | Didesmethyl doxepin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC/C=C1\C2=CC=CC=C2COC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3161.5 | Standard polar | 33892256 |
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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 - Didesmethyl doxepin GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9140000000-088e0f3b42ecf25284af | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Didesmethyl doxepin 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 - Didesmethyl doxepin 10V, Positive-QTOF | splash10-0udr-0090000000-916aa87da718f45f3f91 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didesmethyl doxepin 20V, Positive-QTOF | splash10-0f79-2190000000-f942851436fa34cf75c4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didesmethyl doxepin 40V, Positive-QTOF | splash10-0uds-9440000000-223e97323fbbe8243272 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didesmethyl doxepin 10V, Negative-QTOF | splash10-0udi-0090000000-2622e26b07c5ce77b561 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didesmethyl doxepin 20V, Negative-QTOF | splash10-0udi-0090000000-13cd55c6970dd9ecf72a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didesmethyl doxepin 40V, Negative-QTOF | splash10-00dl-3390000000-495b6b6ef6addb7ca63c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didesmethyl doxepin 10V, Positive-QTOF | splash10-0udi-0090000000-335c62a40b6e5335725c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didesmethyl doxepin 20V, Positive-QTOF | splash10-0f79-0090000000-646ac4bfc61446e1c367 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didesmethyl doxepin 40V, Positive-QTOF | splash10-052f-4950000000-3f024f73d2d9700a1471 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didesmethyl doxepin 10V, Negative-QTOF | splash10-0udi-0090000000-44e638bd89380084eeb3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didesmethyl doxepin 20V, Negative-QTOF | splash10-0f6t-0970000000-59e077d6d85fc6738a44 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didesmethyl doxepin 40V, Negative-QTOF | splash10-0006-2590000000-e6d509b640fb0d6b3e5f | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Cytoplasm
- Membrane (predicted from logP)
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Biospecimen Locations | |
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Tissue Locations | |
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Pathways | |
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Normal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Normal | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | 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 | 4939599 |
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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 | 6434755 |
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PDB ID | Not Available |
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ChEBI ID | 192203 |
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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 | Not Available |
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