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 07:43:57 UTC |
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Update Date | 2021-09-26 23:02:13 UTC |
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HMDB ID | HMDB0250637 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Cyclobarbital |
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Description | Cyclobarbital belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups. Based on a literature review very few articles have been published on Cyclobarbital. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclobarbital is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclobarbital 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 | CCC1(C(=O)NC(=O)NC1=O)C1=CCCCC1 InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17) |
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Synonyms | Value | Source |
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Ciclobarbital | Kegg | Cyclobarbitone | MeSH | Hexemal | MeSH | Tetrahydrophenobarbital | MeSH |
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Chemical Formula | C12H16N2O3 |
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Average Molecular Weight | 236.271 |
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Monoisotopic Molecular Weight | 236.116092383 |
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IUPAC Name | 5-(cyclohex-1-en-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione |
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Traditional Name | cyclobarbital |
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CAS Registry Number | Not Available |
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SMILES | CCC1(C(=O)NC(=O)NC1=O)C1=CCCCC1 |
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InChI Identifier | InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17) |
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InChI Key | WTYGAUXICFETTC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazines |
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Sub Class | Pyrimidines and pyrimidine derivatives |
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Direct Parent | Barbituric acid derivatives |
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Alternative Parents | |
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Substituents | - Barbiturate
- N-acyl urea
- Ureide
- 1,3-diazinane
- Dicarboximide
- Urea
- Carbonic acid derivative
- Carboxylic acid derivative
- Azacycle
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Cyclobarbital,1TMS,isomer #1 | CCC1(C2=CCCCC2)C(=O)NC(=O)N([Si](C)(C)C)C1=O | 2012.9 | Semi standard non polar | 33892256 | Cyclobarbital,1TMS,isomer #1 | CCC1(C2=CCCCC2)C(=O)NC(=O)N([Si](C)(C)C)C1=O | 2047.2 | Standard non polar | 33892256 | Cyclobarbital,1TMS,isomer #1 | CCC1(C2=CCCCC2)C(=O)NC(=O)N([Si](C)(C)C)C1=O | 3035.5 | Standard polar | 33892256 | Cyclobarbital,2TMS,isomer #1 | CCC1(C2=CCCCC2)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 1943.1 | Semi standard non polar | 33892256 | Cyclobarbital,2TMS,isomer #1 | CCC1(C2=CCCCC2)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 2088.7 | Standard non polar | 33892256 | Cyclobarbital,2TMS,isomer #1 | CCC1(C2=CCCCC2)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 2633.3 | Standard polar | 33892256 | Cyclobarbital,1TBDMS,isomer #1 | CCC1(C2=CCCCC2)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2215.4 | Semi standard non polar | 33892256 | Cyclobarbital,1TBDMS,isomer #1 | CCC1(C2=CCCCC2)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2261.8 | Standard non polar | 33892256 | Cyclobarbital,1TBDMS,isomer #1 | CCC1(C2=CCCCC2)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 3134.8 | Standard polar | 33892256 | Cyclobarbital,2TBDMS,isomer #1 | CCC1(C2=CCCCC2)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2372.0 | Semi standard non polar | 33892256 | Cyclobarbital,2TBDMS,isomer #1 | CCC1(C2=CCCCC2)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2519.9 | Standard non polar | 33892256 | Cyclobarbital,2TBDMS,isomer #1 | CCC1(C2=CCCCC2)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2760.1 | 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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Experimental GC-MS | GC-MS Spectrum - Cyclobarbital EI-B (Non-derivatized) | splash10-0a4l-9430000000-06804ad81698d15c83f7 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Cyclobarbital CI-B (Non-derivatized) | splash10-000i-0090000000-87df9a30ad5b44b2d266 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Cyclobarbital EI-B (Non-derivatized) | splash10-0a4i-9370000000-8824ae0212f57694f101 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyclobarbital GC-MS (Non-derivatized) - 70eV, Positive | splash10-05dm-7930000000-1cf6c3f579174f02c85a | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyclobarbital 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 - Cyclobarbital 10V, Positive-QTOF | splash10-000i-1290000000-3ab12728c4de643a554b | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclobarbital 20V, Positive-QTOF | splash10-01b9-2910000000-016f7df36969da993c97 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclobarbital 40V, Positive-QTOF | splash10-0fsi-9100000000-2c9fb840d8cdbc722bf3 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclobarbital 10V, Negative-QTOF | splash10-0006-9870000000-857a940196d7f65bdb6f | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclobarbital 20V, Negative-QTOF | splash10-0006-9610000000-3f468fb3ecbf144926c2 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclobarbital 40V, Negative-QTOF | splash10-000x-9500000000-cdd4dbf74c7f173f272e | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclobarbital 10V, Positive-QTOF | splash10-000i-0190000000-9c9499f2eb1486157464 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclobarbital 20V, Positive-QTOF | splash10-00di-3910000000-d4fec72944aa8ddb463e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclobarbital 40V, Positive-QTOF | splash10-000x-9600000000-ee5c26ed603ca7dfa221 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclobarbital 10V, Negative-QTOF | splash10-01ox-9820000000-5c2c5c23eabb4f44f679 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclobarbital 20V, Negative-QTOF | splash10-0006-9100000000-10dfdadb8f3ba3c7acbe | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclobarbital 40V, Negative-QTOF | splash10-0006-9300000000-5ea6f78d14db374af805 | 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 | DB13737 |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | C00048168 |
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Chemspider ID | 5632 |
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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 | Cyclobarbital |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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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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