Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-22 19:52:34 UTC |
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Update Date | 2021-09-14 15:47:16 UTC |
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HMDB ID | HMDB0061174 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | p-Hydroxyl-ethotoin |
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Description | p-Hydroxyl-ethotoin is a metabolite of ethotoin. Ethotoin (marketed as Peganone by Ovation) is an anticonvulsant drug used in the treatment of epilepsy. It is a hydantoin, similar to phenytoin. Ethotoin lacks phenytoin's side effects of gingival hyperplasia and hirsutism, however it is less effective. This, combined with the need for frequent dosing has limited its usefulness. Ethotoin is no longer widely used. (Wikipedia) |
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Structure | CCN1C(=O)NC(C1=O)C1=CC=C(O)C=C1 InChI=1S/C11H12N2O3/c1-2-13-10(15)9(12-11(13)16)7-3-5-8(14)6-4-7/h3-6,9,14H,2H2,1H3,(H,12,16) |
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Synonyms | Not Available |
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Chemical Formula | C11H12N2O3 |
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Average Molecular Weight | 220.2246 |
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Monoisotopic Molecular Weight | 220.08479226 |
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IUPAC Name | 3-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione |
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Traditional Name | 3-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione |
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CAS Registry Number | Not Available |
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SMILES | CCN1C(=O)NC(C1=O)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C11H12N2O3/c1-2-13-10(15)9(12-11(13)16)7-3-5-8(14)6-4-7/h3-6,9,14H,2H2,1H3,(H,12,16) |
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InChI Key | UUBDNHDPPHJUHB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azolidines |
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Sub Class | Imidazolidines |
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Direct Parent | Phenylhydantoins |
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Alternative Parents | |
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Substituents | - 5-phenylhydantoin
- Phenylimidazolidine
- Alpha-amino acid or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- N-acyl urea
- Phenol
- Ureide
- Monocyclic benzene moiety
- Benzenoid
- Dicarboximide
- Carbonic acid derivative
- Urea
- Azacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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 | |
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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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p-Hydroxyl-ethotoin,1TMS,isomer #1 | CCN1C(=O)NC(C2=CC=C(O[Si](C)(C)C)C=C2)C1=O | 2317.2 | Semi standard non polar | 33892256 | p-Hydroxyl-ethotoin,1TMS,isomer #2 | CCN1C(=O)C(C2=CC=C(O)C=C2)N([Si](C)(C)C)C1=O | 2081.4 | Semi standard non polar | 33892256 | p-Hydroxyl-ethotoin,2TMS,isomer #1 | CCN1C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)C1=O | 2116.9 | Semi standard non polar | 33892256 | p-Hydroxyl-ethotoin,2TMS,isomer #1 | CCN1C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)C1=O | 2211.8 | Standard non polar | 33892256 | p-Hydroxyl-ethotoin,2TMS,isomer #1 | CCN1C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)C1=O | 2683.2 | Standard polar | 33892256 | p-Hydroxyl-ethotoin,1TBDMS,isomer #1 | CCN1C(=O)NC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C1=O | 2566.0 | Semi standard non polar | 33892256 | p-Hydroxyl-ethotoin,1TBDMS,isomer #2 | CCN1C(=O)C(C2=CC=C(O)C=C2)N([Si](C)(C)C(C)(C)C)C1=O | 2379.8 | Semi standard non polar | 33892256 | p-Hydroxyl-ethotoin,2TBDMS,isomer #1 | CCN1C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)N([Si](C)(C)C(C)(C)C)C1=O | 2589.1 | Semi standard non polar | 33892256 | p-Hydroxyl-ethotoin,2TBDMS,isomer #1 | CCN1C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)N([Si](C)(C)C(C)(C)C)C1=O | 2669.4 | Standard non polar | 33892256 | p-Hydroxyl-ethotoin,2TBDMS,isomer #1 | CCN1C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)N([Si](C)(C)C(C)(C)C)C1=O | 2846.8 | 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 - p-Hydroxyl-ethotoin GC-MS (Non-derivatized) - 70eV, Positive | splash10-05i0-2910000000-20da332470ad6599c7f1 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Hydroxyl-ethotoin GC-MS (1 TMS) - 70eV, Positive | splash10-004l-4980000000-6fe8f27ba3f8844e51c9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Hydroxyl-ethotoin 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 - p-Hydroxyl-ethotoin 10V, Negative-QTOF | splash10-014i-0590000000-c45e1aa4f447f80df06a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 20V, Negative-QTOF | splash10-006x-6930000000-c5ae938c221757bb6c40 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 40V, Negative-QTOF | splash10-006x-9700000000-a7a8910b957e82d78c53 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 10V, Negative-QTOF | splash10-014i-1190000000-44ae2746ca3d7979e115 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 20V, Negative-QTOF | splash10-0006-4910000000-5a05c089090c2d960f0e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 40V, Negative-QTOF | splash10-006x-9500000000-1ff3ad01952380e8efc9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 10V, Positive-QTOF | splash10-00di-0590000000-5d6b14daf520ae574a25 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 20V, Positive-QTOF | splash10-00di-1910000000-80bc58b75555e347de0c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 40V, Positive-QTOF | splash10-05fu-7900000000-dc563b51f07542b480d1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 10V, Positive-QTOF | splash10-00di-0390000000-670b4800bc5698c7a3eb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 20V, Positive-QTOF | splash10-05i3-1920000000-e2326e3f852a8136c4ee | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 40V, Positive-QTOF | splash10-0ab9-8900000000-c8c28359dee7339c7079 | 2021-09-22 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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