Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:44:45 UTC |
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Update Date | 2023-02-21 17:21:10 UTC |
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HMDB ID | HMDB0031670 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione |
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Description | 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione, also known as 1-hydroxymethyl-5,5-dimethylhydantoin or 5,5-dimethyl-1-(hydroxymethyl)hydantoin, belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. Based on a literature review very few articles have been published on 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione. |
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Structure | InChI=1S/C6H10N2O3/c1-6(2)4(10)7-5(11)8(6)3-9/h9H,3H2,1-2H3,(H,7,10,11) |
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Synonyms | Value | Source |
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(5,5-Dimethyl-2,4-dioxoimidazolidin-1-yl)methanol | ChEBI | (Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione | ChEBI | 1-Hydroxymethyl-5,5-dimethyl-2,4-imidazolidinedione | ChEBI | 1-Hydroxymethyl-5,5-dimethylhydantoin | ChEBI | 1-Methylol-5,5-dimethylhydantoin | ChEBI | 1-Monomethylol-5,5-dimethylhydantoin | ChEBI | 5,5-Dimethyl-1-(hydroxymethyl)hydantoin | ChEBI | 5,5-Dimethyl-1-(hydroxymethyl)imidazolidine-2,4-dione | ChEBI | 5,5-Dimethyl-1-hydroxymethylhydantoin | ChEBI | Hydroxymethyl-5,5-dimethylhydantoin | ChEBI | MDM Hydantoin | ChEBI | MDMH | ChEBI | Methylol dimethylhydantoin | ChEBI | Monomethylol dimethyl hydantoin | ChEBI | 1-(Hydroxymethyl)-5,5-dimethyl hydantoin | HMDB | 1-(Hydroxymethyl)-5,5-dimethyl-hydantoin | HMDB | 1-(Hydroxymethyl)-5,5-dimethylhydantoin | HMDB | 1-(Hydroxymethyl)-5,5-dimethylhydantoin, 8ci | HMDB | Glycoserve | HMDB | Hydantoin, 1-(hydroxymethyl)-5,5-dimethyl- (8ci) | HMDB | mono-Methyloldimethylhydantoin | HMDB | Monomethyloldimethylhydantoin | HMDB | Methyloldimethylhydantoin | HMDB | CPD With unspecified hydroxymethyl locants OF 1-monomethylol-5,5-dimethylhydantoin | HMDB |
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Chemical Formula | C6H10N2O3 |
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Average Molecular Weight | 158.1552 |
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Monoisotopic Molecular Weight | 158.069142196 |
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IUPAC Name | 1-(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione |
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Traditional Name | 1-(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione |
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CAS Registry Number | 116-25-6 |
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SMILES | CC1(C)N(CO)C(=O)NC1=O |
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InChI Identifier | InChI=1S/C6H10N2O3/c1-6(2)4(10)7-5(11)8(6)3-9/h9H,3H2,1-2H3,(H,7,10,11) |
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InChI Key | SIQZJFKTROUNPI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. |
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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 | Hydantoins |
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Alternative Parents | |
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Substituents | - Hydantoin
- Alpha-amino acid or derivatives
- N-acyl urea
- Ureide
- Dicarboximide
- Carbonic acid derivative
- Urea
- Alkanolamine
- Carboxylic acid derivative
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- 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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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 | Property | Value | Reference |
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Melting Point | 110 - 117 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0 soluble | 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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1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione,1TMS,isomer #1 | CC1(C)C(=O)NC(=O)N1CO[Si](C)(C)C | 1605.5 | Semi standard non polar | 33892256 | 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione,1TMS,isomer #2 | CC1(C)C(=O)N([Si](C)(C)C)C(=O)N1CO | 1517.6 | Semi standard non polar | 33892256 | 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione,2TMS,isomer #1 | CC1(C)C(=O)N([Si](C)(C)C)C(=O)N1CO[Si](C)(C)C | 1556.8 | Semi standard non polar | 33892256 | 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione,2TMS,isomer #1 | CC1(C)C(=O)N([Si](C)(C)C)C(=O)N1CO[Si](C)(C)C | 1597.1 | Standard non polar | 33892256 | 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione,1TBDMS,isomer #1 | CC1(C)C(=O)NC(=O)N1CO[Si](C)(C)C(C)(C)C | 1848.7 | Semi standard non polar | 33892256 | 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione,1TBDMS,isomer #2 | CC1(C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1CO | 1773.7 | Semi standard non polar | 33892256 | 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione,2TBDMS,isomer #1 | CC1(C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1CO[Si](C)(C)C(C)(C)C | 2004.3 | Semi standard non polar | 33892256 | 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione,2TBDMS,isomer #1 | CC1(C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1CO[Si](C)(C)C(C)(C)C | 2067.4 | Standard non 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 - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9400000000-e297abe1b764d5297bf9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione GC-MS (1 TMS) - 70eV, Positive | splash10-0fkl-9520000000-53c477462d8b81b9e117 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 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 - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 10V, Positive-QTOF | splash10-004i-1900000000-01b54d12be7c0eaa4629 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 20V, Positive-QTOF | splash10-052k-9000000000-52ce6e5d976601ede175 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 40V, Positive-QTOF | splash10-0a4i-9100000000-6eeffadb59e74fd3feb2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 10V, Negative-QTOF | splash10-06vi-0900000000-696c8b390e874a7cae2f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 20V, Negative-QTOF | splash10-004i-8900000000-bbb6605e3436ccfdc9be | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 40V, Negative-QTOF | splash10-0006-9000000000-5f717def0cd2eaa75ebe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 10V, Negative-QTOF | splash10-0a4i-0900000000-b269ef459209f3c66e55 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 20V, Negative-QTOF | splash10-002f-9500000000-9862020e4b23656ad37d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 40V, Negative-QTOF | splash10-0006-9000000000-599b12d92e7394d1c8e4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 10V, Positive-QTOF | splash10-0a4i-0900000000-7c49b6ab4170f3b771c6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 20V, Positive-QTOF | splash10-0a6r-3900000000-f4ac6b27ef6c97386f8e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 40V, Positive-QTOF | splash10-00dl-9100000000-115c4c3e62a86f9ee2d9 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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