Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-06-18 17:39:47 UTC |
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Update Date | 2019-07-23 07:14:47 UTC |
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HMDB ID | HMDB0060653 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Hydroxycarbamazepine |
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Description | 3-Hydroxycarbamazepine, also known as 3OHCBZ, belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. In humans, 3-hydroxycarbamazepine is involved in the carbamazepine metabolism pathway. 3-Hydroxycarbamazepine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 3-Hydroxycarbamazepine. |
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Structure | NC(=O)N1C2=CC=CC=C2C=CC2=CC=C(O)C=C12 InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) |
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Synonyms | |
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Chemical Formula | C15H12N2O2 |
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Average Molecular Weight | 252.268 |
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Monoisotopic Molecular Weight | 252.089877638 |
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IUPAC Name | 5-hydroxy-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide |
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Traditional Name | 5-hydroxy-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | NC(=O)N1C2=CC=CC=C2C=CC2=CC=C(O)C=C12 |
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InChI Identifier | InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) |
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InChI Key | QQCFBZCATDIWTH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzazepines |
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Sub Class | Dibenzazepines |
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Direct Parent | Dibenzazepines |
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Alternative Parents | |
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Substituents | - Dibenzazepine
- 1-hydroxy-2-unsubstituted benzenoid
- Azepine
- Benzenoid
- Isourea
- Azacycle
- Carboximidic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Imine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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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3-Hydroxycarbamazepine,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=CC3=CC=CC=C3N(C(N)=O)C2=C1 | 2524.7 | Semi standard non polar | 33892256 | 3-Hydroxycarbamazepine,1TMS,isomer #2 | C[Si](C)(C)NC(=O)N1C2=CC=CC=C2C=CC2=CC=C(O)C=C21 | 2451.8 | Semi standard non polar | 33892256 | 3-Hydroxycarbamazepine,2TMS,isomer #1 | C[Si](C)(C)NC(=O)N1C2=CC=CC=C2C=CC2=CC=C(O[Si](C)(C)C)C=C21 | 2486.9 | Semi standard non polar | 33892256 | 3-Hydroxycarbamazepine,2TMS,isomer #1 | C[Si](C)(C)NC(=O)N1C2=CC=CC=C2C=CC2=CC=C(O[Si](C)(C)C)C=C21 | 2501.2 | Standard non polar | 33892256 | 3-Hydroxycarbamazepine,2TMS,isomer #1 | C[Si](C)(C)NC(=O)N1C2=CC=CC=C2C=CC2=CC=C(O[Si](C)(C)C)C=C21 | 3432.2 | Standard polar | 33892256 | 3-Hydroxycarbamazepine,2TMS,isomer #2 | C[Si](C)(C)N(C(=O)N1C2=CC=CC=C2C=CC2=CC=C(O)C=C21)[Si](C)(C)C | 2542.2 | Semi standard non polar | 33892256 | 3-Hydroxycarbamazepine,2TMS,isomer #2 | C[Si](C)(C)N(C(=O)N1C2=CC=CC=C2C=CC2=CC=C(O)C=C21)[Si](C)(C)C | 2730.5 | Standard non polar | 33892256 | 3-Hydroxycarbamazepine,2TMS,isomer #2 | C[Si](C)(C)N(C(=O)N1C2=CC=CC=C2C=CC2=CC=C(O)C=C21)[Si](C)(C)C | 3624.0 | Standard polar | 33892256 | 3-Hydroxycarbamazepine,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=CC3=CC=CC=C3N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=C1 | 2550.8 | Semi standard non polar | 33892256 | 3-Hydroxycarbamazepine,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=CC3=CC=CC=C3N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=C1 | 2762.1 | Standard non polar | 33892256 | 3-Hydroxycarbamazepine,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=CC3=CC=CC=C3N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=C1 | 3327.2 | Standard polar | 33892256 | 3-Hydroxycarbamazepine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC=CC=C3N(C(N)=O)C2=C1 | 2776.0 | Semi standard non polar | 33892256 | 3-Hydroxycarbamazepine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=O)N1C2=CC=CC=C2C=CC2=CC=C(O)C=C21 | 2670.2 | Semi standard non polar | 33892256 | 3-Hydroxycarbamazepine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)N1C2=CC=CC=C2C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C21 | 2907.2 | Semi standard non polar | 33892256 | 3-Hydroxycarbamazepine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)N1C2=CC=CC=C2C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C21 | 2887.7 | Standard non polar | 33892256 | 3-Hydroxycarbamazepine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)N1C2=CC=CC=C2C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C21 | 3588.8 | Standard polar | 33892256 | 3-Hydroxycarbamazepine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C(=O)N1C2=CC=CC=C2C=CC2=CC=C(O)C=C21)[Si](C)(C)C(C)(C)C | 2958.1 | Semi standard non polar | 33892256 | 3-Hydroxycarbamazepine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C(=O)N1C2=CC=CC=C2C=CC2=CC=C(O)C=C21)[Si](C)(C)C(C)(C)C | 3045.6 | Standard non polar | 33892256 | 3-Hydroxycarbamazepine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C(=O)N1C2=CC=CC=C2C=CC2=CC=C(O)C=C21)[Si](C)(C)C(C)(C)C | 3647.9 | Standard polar | 33892256 | 3-Hydroxycarbamazepine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC=CC=C3N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1 | 3188.6 | Semi standard non polar | 33892256 | 3-Hydroxycarbamazepine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC=CC=C3N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1 | 3289.1 | Standard non polar | 33892256 | 3-Hydroxycarbamazepine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC=CC=C3N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1 | 3541.1 | 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 - 3-Hydroxycarbamazepine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-1190000000-a63cd184d192b469a0bb | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxycarbamazepine GC-MS (1 TMS) - 70eV, Positive | splash10-05gi-4091000000-aa4e3a154aab49a9f90c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxycarbamazepine 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 - 3-Hydroxycarbamazepine 10V, Positive-QTOF | splash10-0udr-0090000000-01f6142623d495374520 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycarbamazepine 20V, Positive-QTOF | splash10-03dr-0090000000-83afddda616892de1708 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycarbamazepine 40V, Positive-QTOF | splash10-0a5c-0970000000-df18c252a4ebb6e19782 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycarbamazepine 10V, Negative-QTOF | splash10-0pbc-5090000000-b4cf89fc59b9af7e7aac | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycarbamazepine 20V, Negative-QTOF | splash10-0a4i-2090000000-14c0e5b2cb42384e554d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycarbamazepine 40V, Negative-QTOF | splash10-0006-9220000000-5bb7e2feabf45d211373 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycarbamazepine 10V, Positive-QTOF | splash10-0udi-0090000000-068391fc308918509fc3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycarbamazepine 20V, Positive-QTOF | splash10-08fr-0090000000-08755f0ae6819797e32e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycarbamazepine 40V, Positive-QTOF | splash10-0a4i-0790000000-41511f8d7b33a31c1ea9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycarbamazepine 10V, Negative-QTOF | splash10-0udi-0090000000-229652fa3e4351b39559 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycarbamazepine 20V, Negative-QTOF | splash10-0a4i-0090000000-9f12ac38c8faae87e87f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycarbamazepine 40V, Negative-QTOF | splash10-0a4i-0090000000-296de1c6f0c6cab3a7f1 | 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 | 119184 |
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KEGG Compound ID | C16602 |
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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 | 135290 |
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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 | Not Available |
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