Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:08:11 UTC |
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Update Date | 2021-09-26 22:54:57 UTC |
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HMDB ID | HMDB0246097 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3'-Hydroxyamobarbital |
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Description | 3'-Hydroxyamobarbital 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 3'-Hydroxyamobarbital. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3'-hydroxyamobarbital is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3'-Hydroxyamobarbital 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(CCC(C)(C)O)C(=O)NC(=O)NC1=O InChI=1S/C11H18N2O4/c1-4-11(6-5-10(2,3)17)7(14)12-9(16)13-8(11)15/h17H,4-6H2,1-3H3,(H2,12,13,14,15,16) |
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Synonyms | Value | Source |
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3'-Hydroxyamobarbital, (+)-isomer | HMDB | 3'-Hydroxyamobarbital, (-)-isomer | HMDB |
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Chemical Formula | C11H18N2O4 |
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Average Molecular Weight | 242.275 |
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Monoisotopic Molecular Weight | 242.126657068 |
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IUPAC Name | 5-ethyl-5-(3-hydroxy-3-methylbutyl)-1,3-diazinane-2,4,6-trione |
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Traditional Name | 5-ethyl-5-(3-hydroxy-3-methylbutyl)-1,3-diazinane-2,4,6-trione |
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CAS Registry Number | Not Available |
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SMILES | CCC1(CCC(C)(C)O)C(=O)NC(=O)NC1=O |
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InChI Identifier | InChI=1S/C11H18N2O4/c1-4-11(6-5-10(2,3)17)7(14)12-9(16)13-8(11)15/h17H,4-6H2,1-3H3,(H2,12,13,14,15,16) |
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InChI Key | PUVZPWLDMBLALZ-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
- Tertiary alcohol
- Urea
- Carbonic acid derivative
- Carboxylic acid derivative
- Azacycle
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- 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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Not Available | 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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3'-Hydroxyamobarbital,2TMS,isomer #1 | CCC1(CCC(C)(C)O[Si](C)(C)C)C(=O)NC(=O)N([Si](C)(C)C)C1=O | 1936.5 | Semi standard non polar | 33892256 | 3'-Hydroxyamobarbital,2TMS,isomer #1 | CCC1(CCC(C)(C)O[Si](C)(C)C)C(=O)NC(=O)N([Si](C)(C)C)C1=O | 2151.9 | Standard non polar | 33892256 | 3'-Hydroxyamobarbital,2TMS,isomer #1 | CCC1(CCC(C)(C)O[Si](C)(C)C)C(=O)NC(=O)N([Si](C)(C)C)C1=O | 2948.0 | Standard polar | 33892256 | 3'-Hydroxyamobarbital,2TMS,isomer #2 | CCC1(CCC(C)(C)O)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 1848.0 | Semi standard non polar | 33892256 | 3'-Hydroxyamobarbital,2TMS,isomer #2 | CCC1(CCC(C)(C)O)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 2064.0 | Standard non polar | 33892256 | 3'-Hydroxyamobarbital,2TMS,isomer #2 | CCC1(CCC(C)(C)O)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 2549.6 | Standard polar | 33892256 | 3'-Hydroxyamobarbital,3TMS,isomer #1 | CCC1(CCC(C)(C)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 1966.5 | Semi standard non polar | 33892256 | 3'-Hydroxyamobarbital,3TMS,isomer #1 | CCC1(CCC(C)(C)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 2194.9 | Standard non polar | 33892256 | 3'-Hydroxyamobarbital,3TMS,isomer #1 | CCC1(CCC(C)(C)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 2372.1 | Standard polar | 33892256 | 3'-Hydroxyamobarbital,2TBDMS,isomer #1 | CCC1(CCC(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2363.9 | Semi standard non polar | 33892256 | 3'-Hydroxyamobarbital,2TBDMS,isomer #1 | CCC1(CCC(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2582.4 | Standard non polar | 33892256 | 3'-Hydroxyamobarbital,2TBDMS,isomer #1 | CCC1(CCC(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2972.8 | Standard polar | 33892256 | 3'-Hydroxyamobarbital,2TBDMS,isomer #2 | CCC1(CCC(C)(C)O)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2266.0 | Semi standard non polar | 33892256 | 3'-Hydroxyamobarbital,2TBDMS,isomer #2 | CCC1(CCC(C)(C)O)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2503.1 | Standard non polar | 33892256 | 3'-Hydroxyamobarbital,2TBDMS,isomer #2 | CCC1(CCC(C)(C)O)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2654.3 | Standard polar | 33892256 | 3'-Hydroxyamobarbital,3TBDMS,isomer #1 | CCC1(CCC(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2564.5 | Semi standard non polar | 33892256 | 3'-Hydroxyamobarbital,3TBDMS,isomer #1 | CCC1(CCC(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2811.5 | Standard non polar | 33892256 | 3'-Hydroxyamobarbital,3TBDMS,isomer #1 | CCC1(CCC(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2603.3 | 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 - 3'-Hydroxyamobarbital GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9230000000-e9bb9394fffa808324a9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Hydroxyamobarbital GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Hydroxyamobarbital GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Hydroxyamobarbital GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Hydroxyamobarbital GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Hydroxyamobarbital GC-MS (TBDMS_1_2) - 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 - 3'-Hydroxyamobarbital 10V, Positive-QTOF | splash10-004i-0190000000-0ccf379b582522328010 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxyamobarbital 20V, Positive-QTOF | splash10-0a4i-2900000000-f61c4b24ddc10a46c985 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxyamobarbital 40V, Positive-QTOF | splash10-0pvj-7900000000-29b693f16f2e40d5277d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxyamobarbital 10V, Negative-QTOF | splash10-0006-0090000000-3d46d28f787bdf8a3801 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxyamobarbital 20V, Negative-QTOF | splash10-0006-9040000000-f3faf1224ff7c5e02c02 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxyamobarbital 40V, Negative-QTOF | splash10-0006-9410000000-8fb083153489258f5000 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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