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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 17:53:03 UTC |
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Update Date | 2023-02-21 17:22:55 UTC |
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HMDB ID | HMDB0032978 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,4-Dimethylthiophene |
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Description | 2,4-Dimethylthiophene belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2,4-Dimethylthiophene has been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), green onion, garden onion (var.), onion-family vegetables, and welsh onions (Allium fistulosum). This could make 2,4-dimethylthiophene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Dimethylthiophene. |
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Structure | InChI=1S/C6H8S/c1-5-3-6(2)7-4-5/h3-4H,1-2H3 |
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Synonyms | Value | Source |
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2,4-Dimethyl-thiophene | HMDB |
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Chemical Formula | C6H8S |
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Average Molecular Weight | 112.193 |
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Monoisotopic Molecular Weight | 112.034670946 |
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IUPAC Name | 2,4-dimethylthiophene |
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Traditional Name | thiophene, 2,4-dimethyl- |
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CAS Registry Number | 638-00-6 |
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SMILES | CC1=CC(C)=CS1 |
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InChI Identifier | InChI=1S/C6H8S/c1-5-3-6(2)7-4-5/h3-4H,1-2H3 |
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InChI Key | CPULIKNSOUFMPL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Heteroaromatic compounds |
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Sub Class | Not Available |
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Direct Parent | Heteroaromatic compounds |
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Alternative Parents | |
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Substituents | - Heteroaromatic compound
- Thiophene
- Hydrocarbon derivative
- 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 | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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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 IndicesUnderivatized |
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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 - 2,4-Dimethylthiophene GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-8900000000-2af1cdd9c2aa0de2c3e5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Dimethylthiophene 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 - 2,4-Dimethylthiophene 10V, Positive-QTOF | splash10-03di-0900000000-aa6dba10672976d3100a | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 20V, Positive-QTOF | splash10-03di-0900000000-53a7e8d2a63a7e7f2562 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 40V, Positive-QTOF | splash10-014i-9000000000-f7ff5124c3be41fb4556 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 10V, Negative-QTOF | splash10-03di-0900000000-55bbc738482c20e96dde | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 20V, Negative-QTOF | splash10-03di-4900000000-6aff3d3e662d0ea52ca0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 40V, Negative-QTOF | splash10-00xr-9000000000-c68bb015e042fa8a19e2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 10V, Negative-QTOF | splash10-03di-2900000000-5ccb0571b6f428eda2fd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 20V, Negative-QTOF | splash10-03di-2900000000-cc82c1f0312096868ef1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 40V, Negative-QTOF | splash10-03di-7900000000-cf11c94c897188670fc5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 10V, Positive-QTOF | splash10-03di-4900000000-32df672f927222e40676 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 20V, Positive-QTOF | splash10-00di-9200000000-e7328d955c26ee991d8e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 40V, Positive-QTOF | splash10-00y3-9000000000-7946df7d4aad81d2ae3f | 2021-09-22 | 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+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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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 | FDB010965 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 31596 |
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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 | 34296 |
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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 | rw1574311 |
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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 | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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