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 11:33:43 UTC |
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Update Date | 2021-10-01 22:01:26 UTC |
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HMDB ID | HMDB0253235 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Hydantoin |
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Description | Hydantoin, also known as glycolylurea, belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. Hydantoin has been detected, but not quantified in, several different foods, such as evening primroses (Oenothera biennis), herbs and spices, chia (Salvia hispanica), chinese water chestnuts (Eleocharis dulcis), and chicory leaves (Cichorium intybus var. foliosum). This could make hydantoin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Hydantoin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydantoin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydantoin 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 | InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7) |
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Synonyms | Value | Source |
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2,4(3H,5H)-Imidazoledione | ChEBI | 2,4-Imidazolidinedione | ChEBI | Glycolylurea | ChEBI | Imidazole-2,4(3H,5H)-dione | ChEBI | Imidazolidine-2,4-dione | MeSH |
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Chemical Formula | C3H4N2O2 |
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Average Molecular Weight | 100.0761 |
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Monoisotopic Molecular Weight | 100.027277382 |
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IUPAC Name | imidazolidine-2,4-dione |
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Traditional Name | hydantoin |
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CAS Registry Number | Not Available |
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SMILES | O=C1CNC(=O)N1 |
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InChI Identifier | InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7) |
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InChI Key | WJRBRSLFGCUECM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Imidazoles |
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Direct Parent | Imidazoles |
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Alternative Parents | |
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Substituents | - Imidazole
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- 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 | 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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Hydantoin,1TMS,isomer #1 | C[Si](C)(C)N1CC(=O)NC1=O | 1480.3 | Semi standard non polar | 33892256 | Hydantoin,1TMS,isomer #1 | C[Si](C)(C)N1CC(=O)NC1=O | 1403.9 | Standard non polar | 33892256 | Hydantoin,1TMS,isomer #1 | C[Si](C)(C)N1CC(=O)NC1=O | 2564.8 | Standard polar | 33892256 | Hydantoin,1TMS,isomer #2 | C[Si](C)(C)N1C(=O)CNC1=O | 1466.3 | Semi standard non polar | 33892256 | Hydantoin,1TMS,isomer #2 | C[Si](C)(C)N1C(=O)CNC1=O | 1376.2 | Standard non polar | 33892256 | Hydantoin,1TMS,isomer #2 | C[Si](C)(C)N1C(=O)CNC1=O | 2592.8 | Standard polar | 33892256 | Hydantoin,2TMS,isomer #1 | C[Si](C)(C)N1CC(=O)N([Si](C)(C)C)C1=O | 1403.4 | Semi standard non polar | 33892256 | Hydantoin,2TMS,isomer #1 | C[Si](C)(C)N1CC(=O)N([Si](C)(C)C)C1=O | 1462.9 | Standard non polar | 33892256 | Hydantoin,2TMS,isomer #1 | C[Si](C)(C)N1CC(=O)N([Si](C)(C)C)C1=O | 1788.2 | Standard polar | 33892256 | Hydantoin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CC(=O)NC1=O | 1657.9 | Semi standard non polar | 33892256 | Hydantoin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CC(=O)NC1=O | 1681.3 | Standard non polar | 33892256 | Hydantoin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CC(=O)NC1=O | 2748.2 | Standard polar | 33892256 | Hydantoin,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(=O)CNC1=O | 1644.6 | Semi standard non polar | 33892256 | Hydantoin,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(=O)CNC1=O | 1643.5 | Standard non polar | 33892256 | Hydantoin,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(=O)CNC1=O | 2623.1 | Standard polar | 33892256 | Hydantoin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 1852.9 | Semi standard non polar | 33892256 | Hydantoin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 1935.8 | Standard non polar | 33892256 | Hydantoin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 1951.8 | 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 - Hydantoin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zor-9200000000-00dd275be69e09ff7831 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydantoin 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 - Hydantoin 10V, Negative-QTOF | splash10-0002-9000000000-79f2feeafcde1e42f7aa | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydantoin 20V, Negative-QTOF | splash10-0006-9000000000-c6cb46642e3e5214a51c | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydantoin 40V, Negative-QTOF | splash10-054o-9000000000-34a53a0f58ee15dcb29b | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydantoin 10V, Negative-QTOF | splash10-0007-9000000000-3451fd1c05a181195023 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydantoin 20V, Negative-QTOF | splash10-0006-9000000000-90726b17dc36e29c5299 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydantoin 40V, Negative-QTOF | splash10-0006-9000000000-90726b17dc36e29c5299 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydantoin 10V, Positive-QTOF | splash10-0udi-0900000000-d5fea3cc3a38fd502692 | 2015-05-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydantoin 20V, Positive-QTOF | splash10-0udi-3900000000-fcab5c6b0722c5601595 | 2015-05-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydantoin 40V, Positive-QTOF | splash10-053r-9000000000-9be606f50cf484530f23 | 2015-05-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydantoin 10V, Positive-QTOF | splash10-0udi-2900000000-542377286d0f25dd0d9d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydantoin 20V, Positive-QTOF | splash10-0pi3-9200000000-72fe0474d06c3c95c4be | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydantoin 40V, Positive-QTOF | splash10-0006-9000000000-5bf44c25d5232c7b5599 | 2021-10-12 | Wishart Lab | View Spectrum |
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