Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 08:28:01 UTC |
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Update Date | 2021-09-26 23:03:01 UTC |
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HMDB ID | HMDB0251161 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Dibenzepin |
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Description | Dibenzepin belongs to the class of organic compounds known as dibenzodiazepines. Dibenzodiazepines are compounds containing a dibenzodiazepine moiety, which consists of two benzene connected by diazepine ring. Due to this risk, TCAs are rarely selected as the first-line treatment for depression. Dibenzepin is a very strong basic compound (based on its pKa). Like other TCAs, dibenzepin may have potential use in the treatment of chronic neuropathic pain. Dibenzepin, sold under the brand name Noveril among others, is a tricyclic antidepressant (TCA) used widely throughout Europe for the treatment of depression. Dibenzepin is or was marketed mainly under the brand name Noveril. Dibenzepin was first introduced, in Switzerland and West Germany, in 1965. The drug has weak or negligible effects on serotonin and dopamine reuptake. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dibenzepin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dibenzepin 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 | CN(C)CCN1C2=CC=CC=C2N(C)C2=CC=CC=C2C1=O InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3 |
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Synonyms | Value | Source |
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Dibenzepin hydrochloride | MeSH | Noveril | MeSH |
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Chemical Formula | C18H21N3O |
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Average Molecular Weight | 295.386 |
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Monoisotopic Molecular Weight | 295.168462308 |
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IUPAC Name | 9-[2-(dimethylamino)ethyl]-2-methyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-10-one |
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Traditional Name | 9-[2-(dimethylamino)ethyl]-2-methyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-10-one |
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CAS Registry Number | Not Available |
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SMILES | CN(C)CCN1C2=CC=CC=C2N(C)C2=CC=CC=C2C1=O |
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InChI Identifier | InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3 |
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InChI Key | QPGGEKPRGVJKQB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dibenzodiazepines. Dibenzodiazepines are compounds containing a dibenzodiazepine moiety, which consists of two benzene connected by diazepine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodiazepines |
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Sub Class | Dibenzodiazepines |
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Direct Parent | Dibenzodiazepines |
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Alternative Parents | |
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Substituents | - Dibenzodiazepine
- Alkyldiarylamine
- 1,4-benzodiazepine
- Tertiary aliphatic/aromatic amine
- Para-diazepine
- Benzenoid
- Tertiary carboxylic acid amide
- Vinylogous amide
- Tertiary aliphatic amine
- Tertiary amine
- Lactam
- Carboxamide group
- Amino acid or derivatives
- Carboxylic acid derivative
- Azacycle
- Amine
- Organic oxide
- Organic nitrogen compound
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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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 - Dibenzepin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9360000000-66c102ea778ef57094cf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dibenzepin 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 - Dibenzepin 10V, Positive-QTOF | splash10-0002-2090000000-c6bc5044c7b5c3769590 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzepin 20V, Positive-QTOF | splash10-0fk9-6190000000-44be1c629fa25124c936 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzepin 40V, Positive-QTOF | splash10-05fr-9310000000-a58b34f7404e1d585576 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzepin 10V, Negative-QTOF | splash10-0006-0090000000-6cf308f58450e664603d | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzepin 20V, Negative-QTOF | splash10-0006-0090000000-e7abe38066423dda9753 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzepin 40V, Negative-QTOF | splash10-05fr-2290000000-75d9e7114da5a4960968 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzepin 10V, Positive-QTOF | splash10-0002-0090000000-dcb068b8737681ccfe43 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzepin 20V, Positive-QTOF | splash10-0f72-0090000000-27587fe94629729111a9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzepin 40V, Positive-QTOF | splash10-0ab9-1950000000-df4b0f3ea25f83f1ee8b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzepin 10V, Negative-QTOF | splash10-0006-0090000000-c25ab1e3a9732cad66b6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzepin 20V, Negative-QTOF | splash10-006x-0090000000-d4d2e23a9721aeafa741 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzepin 40V, Negative-QTOF | splash10-0ab9-0090000000-3c9a1a0e3f683d6c2d25 | 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 | DB13225 |
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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 | Dibenzepin |
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METLIN ID | Not Available |
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PubChem Compound | 9419 |
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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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