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 04:06:51 UTC |
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Update Date | 2021-09-26 23:00:35 UTC |
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HMDB ID | HMDB0249598 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Capsazepine |
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Description | capsazepine, also known as ST50826300, belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). Based on a literature review a significant number of articles have been published on capsazepine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Capsazepine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Capsazepine 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 | OC1=C(O)C=C2CN(CCCC2=C1)C(=S)NCCC1=CC=C(Cl)C=C1 InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25) |
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Synonyms | Value | Source |
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2-[2-(4-Chlorophenyl)ethylamino-thiocarbonyl]-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-2-benzazepine | ChEBI | Capsazepin | ChEBI | N-(2-[4-Chlorophenyl]ethyl)-1,3,4,5-tetrahydro-7,8-dihydroxy-2H-2-benzazepine-2-carbothioamide | ChEBI | N-[2-(4-Chlorophenyl)ethyl]-1,3,4,5-tetrahydro-7,8-dihydroxy-2H-2-benzazepine-2-carbothioamide | ChEBI | N-[2-(4-Chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carbothioamide | ChEBI | ST50826300 | ChEBI |
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Chemical Formula | C19H21ClN2O2S |
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Average Molecular Weight | 376.9 |
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Monoisotopic Molecular Weight | 376.1012268 |
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IUPAC Name | N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-2-benzazepine-2-carbothioamide |
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Traditional Name | capsazepine |
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CAS Registry Number | Not Available |
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SMILES | OC1=C(O)C=C2CN(CCCC2=C1)C(=S)NCCC1=CC=C(Cl)C=C1 |
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InChI Identifier | InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25) |
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InChI Key | DRCMAZOSEIMCHM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered 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 | Not Available |
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Direct Parent | Benzazepines |
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Alternative Parents | |
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Substituents | - Benzazepine
- 1-hydroxy-2-unsubstituted benzenoid
- Azepine
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Thiourea
- Azacycle
- Organochloride
- Organohalogen compound
- Organooxygen compound
- Organosulfur compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Capsazepine,3TMS,isomer #1 | C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)CN(C(=S)N(CCC1=CC=C(Cl)C=C1)[Si](C)(C)C)CCC2 | 3289.2 | Semi standard non polar | 33892256 | Capsazepine,3TMS,isomer #1 | C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)CN(C(=S)N(CCC1=CC=C(Cl)C=C1)[Si](C)(C)C)CCC2 | 3151.2 | Standard non polar | 33892256 | Capsazepine,3TMS,isomer #1 | C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)CN(C(=S)N(CCC1=CC=C(Cl)C=C1)[Si](C)(C)C)CCC2 | 3999.9 | Standard polar | 33892256 | Capsazepine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)CN(C(=S)N(CCC1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C)CCC2 | 3938.4 | Semi standard non polar | 33892256 | Capsazepine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)CN(C(=S)N(CCC1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C)CCC2 | 3734.6 | Standard non polar | 33892256 | Capsazepine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)CN(C(=S)N(CCC1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C)CCC2 | 4152.0 | 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 - Capsazepine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fe1-1930000000-1d53e6151e3b8af83e9d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsazepine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsazepine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsazepine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsazepine GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsazepine GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsazepine GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsazepine GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsazepine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsazepine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsazepine GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsazepine GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsazepine GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsazepine GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | 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 - Capsazepine 10V, Positive-QTOF | splash10-004i-0009000000-e0be853dbf2a747ecc7b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsazepine 20V, Positive-QTOF | splash10-004i-0839000000-889f01c8357eef012ab1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsazepine 40V, Positive-QTOF | splash10-0w99-0900000000-b6f9c6366d297edc77df | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsazepine 10V, Negative-QTOF | splash10-004i-0009000000-df6c62d3252dadc838a6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsazepine 20V, Negative-QTOF | splash10-004i-3908000000-9a798897824a9206cce0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsazepine 40V, Negative-QTOF | splash10-053r-9310000000-09804f903c8d36b35e61 | 2021-10-12 | Wishart Lab | View Spectrum |
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