Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:49 UTC |
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Update Date | 2022-03-07 02:51:38 UTC |
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HMDB ID | HMDB0014457 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Pentobarbital |
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Description | Pentobarbital, also known as nembutal or pentobarbitone, belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Pentobarbital is a drug which is used for the short-term treatment of insomnia. Based on a literature review a significant number of articles have been published on Pentobarbital. |
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Structure | CCCC(C)C1(CC)C(=O)NC(=O)NC1=O InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) |
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Synonyms | Value | Source |
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5-Ethyl-5-(1-methyl-butyl)-pyrimidine-2,4,6-trione | ChEBI | 5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione | ChEBI | 5-Ethyl-5-(1-methylbutyl)barbituric acid | ChEBI | 5-Ethyl-5-(sec-pentyl)barbituric acid | ChEBI | Nembutal | ChEBI | Pentobarbitone | ChEBI | 5-Ethyl-5-(1-methylbutyl)barbitate | Generator | 5-Ethyl-5-(1-methylbutyl)barbitic acid | Generator | 5-Ethyl-5-(sec-pentyl)barbitate | Generator | 5-Ethyl-5-(sec-pentyl)barbitic acid | Generator | Pentabarbital | HMDB | Pentabarbitone | HMDB | Pentobarbiturate | HMDB | Pentobarbituric acid | HMDB | Sodium pentobarbital | HMDB | Etaminal | MeSH, HMDB | Ethaminal | MeSH, HMDB | Pentobarbital sodium | MeSH, HMDB | Sagatal | MeSH, HMDB | Diabutal | MeSH, HMDB | Pentobarbital, monosodium salt | MeSH, HMDB | Mebubarbital | MeSH, HMDB | Mebumal | MeSH, HMDB | Monosodium salt pentobarbital | MeSH, HMDB |
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Chemical Formula | C11H18N2O3 |
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Average Molecular Weight | 226.2722 |
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Monoisotopic Molecular Weight | 226.131742452 |
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IUPAC Name | 5-ethyl-5-(pentan-2-yl)-1,3-diazinane-2,4,6-trione |
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Traditional Name | pentobarbital |
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CAS Registry Number | 76-74-4 |
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SMILES | CCCC(C)C1(CC)C(=O)NC(=O)NC1=O |
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InChI Identifier | InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) |
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InChI Key | WEXRUCMBJFQVBZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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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 | Pyrimidones |
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Alternative Parents | |
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Substituents | - Pyrimidone
- Hydropyrimidine
- 2,5-dihydropyrimidine
- Carbonic acid derivative
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Azacycle
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | Solid |
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Experimental Molecular Properties | |
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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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Pentobarbital,1TMS,isomer #1 | CCCC(C)C1(CC)C(=O)NC(=O)N([Si](C)(C)C)C1=O | 1699.4 | Semi standard non polar | 33892256 | Pentobarbital,1TMS,isomer #1 | CCCC(C)C1(CC)C(=O)NC(=O)N([Si](C)(C)C)C1=O | 1879.2 | Standard non polar | 33892256 | Pentobarbital,1TMS,isomer #1 | CCCC(C)C1(CC)C(=O)NC(=O)N([Si](C)(C)C)C1=O | 2756.0 | Standard polar | 33892256 | Pentobarbital,2TMS,isomer #1 | CCCC(C)C1(CC)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 1686.4 | Semi standard non polar | 33892256 | Pentobarbital,2TMS,isomer #1 | CCCC(C)C1(CC)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 1921.9 | Standard non polar | 33892256 | Pentobarbital,2TMS,isomer #1 | CCCC(C)C1(CC)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 2286.6 | Standard polar | 33892256 | Pentobarbital,1TBDMS,isomer #1 | CCCC(C)C1(CC)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 1908.7 | Semi standard non polar | 33892256 | Pentobarbital,1TBDMS,isomer #1 | CCCC(C)C1(CC)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2107.2 | Standard non polar | 33892256 | Pentobarbital,1TBDMS,isomer #1 | CCCC(C)C1(CC)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2785.1 | Standard polar | 33892256 | Pentobarbital,2TBDMS,isomer #1 | CCCC(C)C1(CC)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2115.0 | Semi standard non polar | 33892256 | Pentobarbital,2TBDMS,isomer #1 | CCCC(C)C1(CC)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2357.2 | Standard non polar | 33892256 | Pentobarbital,2TBDMS,isomer #1 | CCCC(C)C1(CC)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2435.5 | 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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Experimental GC-MS | GC-MS Spectrum - Pentobarbital CI-B (Non-derivatized) | splash10-004i-0090000000-0f97406e79f836abc074 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Pentobarbital EI-B (Non-derivatized) | splash10-0a4l-5900000000-08245bcc95f52792c863 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Pentobarbital CI-B (Non-derivatized) | splash10-004i-0090000000-0f97406e79f836abc074 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Pentobarbital EI-B (Non-derivatized) | splash10-0a4l-5900000000-08245bcc95f52792c863 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pentobarbital GC-MS (Non-derivatized) - 70eV, Positive | splash10-01xy-9720000000-ebfd954ba228514ca347 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pentobarbital GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pentobarbital GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pentobarbital GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0a4l-6900000000-a65d8c67e006ad448814 | 2014-09-20 | Not Available | 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 - Pentobarbital 10V, Positive-QTOF | splash10-004i-1290000000-90bfbd79bea4fe2b007b | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentobarbital 20V, Positive-QTOF | splash10-0bti-1900000000-7e31dcdb272669c13101 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentobarbital 40V, Positive-QTOF | splash10-01bc-9100000000-c9fe8276b8137dc73d20 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentobarbital 10V, Negative-QTOF | splash10-004i-3980000000-84ea889a0fae4bed224b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentobarbital 20V, Negative-QTOF | splash10-0006-9500000000-c226fe2dfb4ee13e4ae8 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentobarbital 40V, Negative-QTOF | splash10-000x-9500000000-cd4190b9c110ee5e4428 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentobarbital 10V, Positive-QTOF | splash10-0a4i-0930000000-ce337224a05a5827ddf4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentobarbital 20V, Positive-QTOF | splash10-0a4i-1910000000-61c3bd30210f2bd15034 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentobarbital 40V, Positive-QTOF | splash10-0aos-6900000000-cd89b663334e7901acd1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentobarbital 10V, Negative-QTOF | splash10-004i-1390000000-b300ae41f3e7623fa882 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentobarbital 20V, Negative-QTOF | splash10-0006-9000000000-b2af88d76179b3402570 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentobarbital 40V, Negative-QTOF | splash10-0006-9300000000-99ecf1568fa04b732c33 | 2021-09-23 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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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 | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB00312 | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB00312 | | details |
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Abnormal Concentrations |
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| Not Available |
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Predicted Concentrations |
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Blood | 0.000 uM | Adult (>18 years old) | Both | Normal | Predicted based on drug qualities | Blood | 0.000 umol/mmol creatinine | Adult (>18 years old) | Both | Normal | Predicted based on drug qualities |
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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 | DB00312 |
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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 | 4575 |
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KEGG Compound ID | C07422 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Pentobarbital |
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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 | 7983 |
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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 | rw1621031 |
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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 | - Knodell RG, Spector MH, Brooks DA, Keller FX, Kyner WT: Alterations in pentobarbital pharmacokinetics in response to parenteral and enteral alimentation in the rat. Gastroenterology. 1980 Dec;79(6):1211-6. [PubMed:6777235 ]
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