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 12:42:16 UTC |
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Update Date | 2021-09-26 23:07:18 UTC |
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HMDB ID | HMDB0253831 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole |
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Description | 2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole, also known as KU 14R, belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Based on a literature review a significant number of articles have been published on 2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(2-ethyl-3h-1-benzofuran-2-yl)-1h-imidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole 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(CC2=CC=CC=C2O1)C1=NC=CN1 InChI=1S/C13H14N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-8H,2,9H2,1H3,(H,14,15) |
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Synonyms | Value | Source |
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2-(2-Ethyl-2,3-dihydro-2-benzofuranyl)-2-imidazole | HMDB | KU 14R | HMDB | KU-14R | HMDB |
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Chemical Formula | C13H14N2O |
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Average Molecular Weight | 214.268 |
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Monoisotopic Molecular Weight | 214.110613079 |
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IUPAC Name | 2-(2-ethyl-2,3-dihydro-1-benzofuran-2-yl)-1H-imidazole |
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Traditional Name | 2-(2-ethyl-3H-1-benzofuran-2-yl)-1H-imidazole |
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CAS Registry Number | Not Available |
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SMILES | CCC1(CC2=CC=CC=C2O1)C1=NC=CN1 |
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InChI Identifier | InChI=1S/C13H14N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-8H,2,9H2,1H3,(H,14,15) |
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InChI Key | JCWVNNMJXQJVNC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Coumarans |
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Sub Class | Not Available |
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Direct Parent | Coumarans |
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Alternative Parents | |
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Substituents | - Coumaran
- Alkyl aryl ether
- Benzenoid
- Azole
- Imidazole
- Heteroaromatic compound
- Oxacycle
- Azacycle
- Ether
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | | 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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2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole,1TMS,isomer #1 | CCC1(C2=NC=CN2[Si](C)(C)C)CC2=CC=CC=C2O1 | 1966.7 | Semi standard non polar | 33892256 | 2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole,1TMS,isomer #1 | CCC1(C2=NC=CN2[Si](C)(C)C)CC2=CC=CC=C2O1 | 1916.9 | Standard non polar | 33892256 | 2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole,1TMS,isomer #1 | CCC1(C2=NC=CN2[Si](C)(C)C)CC2=CC=CC=C2O1 | 2309.6 | Standard polar | 33892256 | 2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole,1TBDMS,isomer #1 | CCC1(C2=NC=CN2[Si](C)(C)C(C)(C)C)CC2=CC=CC=C2O1 | 2185.0 | Semi standard non polar | 33892256 | 2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole,1TBDMS,isomer #1 | CCC1(C2=NC=CN2[Si](C)(C)C(C)(C)C)CC2=CC=CC=C2O1 | 2146.1 | Standard non polar | 33892256 | 2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole,1TBDMS,isomer #1 | CCC1(C2=NC=CN2[Si](C)(C)C(C)(C)C)CC2=CC=CC=C2O1 | 2420.9 | 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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Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-7900000000-ba2ff300e1dea9afc37c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole 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 - 2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole 10V, Positive-QTOF | splash10-014i-0190000000-4b7649159cd5719ea344 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole 20V, Positive-QTOF | splash10-014i-0950000000-ab9513480eb2a288ebe9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole 40V, Positive-QTOF | splash10-0036-6910000000-c4345e4ea8ae8a920ffa | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole 10V, Negative-QTOF | splash10-03di-3090000000-dd0e3ffe8f69f2942d5c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole 20V, Negative-QTOF | splash10-02t9-9850000000-71b3ba90ab129bbc5444 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Ethyl-3H-1-benzofuran-2-yl)-1H-imidazole 40V, Negative-QTOF | splash10-0159-3900000000-b7326306c4da4e42e909 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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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 | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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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 | Not Available |
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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 | 3508739 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 4302964 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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 | Not Available |
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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 | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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