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 | HMDB0032979 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,5-Dimethylthiophene |
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Description | 2,5-Dimethylthiophene belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. 2,5-Dimethylthiophene is a nutty and sulfury tasting compound. 2,5-Dimethylthiophene has been detected, but not quantified in, garden onions (Allium cepa) and soft-necked garlics (Allium sativum L. var. sativum). This could make 2,5-dimethylthiophene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2,5-Dimethylthiophene. |
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Structure | InChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 |
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Synonyms | Value | Source |
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2,5-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 | 2,5-dimethylthiophene |
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Traditional Name | 2,5-dimethylthiophene |
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CAS Registry Number | 638-02-8 |
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SMILES | CC1=CC=C(C)S1 |
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InChI Identifier | InChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 |
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InChI Key | GWQOOADXMVQEFT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thiophenes |
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Sub Class | 2,5-disubstituted thiophenes |
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Direct Parent | 2,5-disubstituted thiophenes |
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Alternative Parents | |
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Substituents | - 2,5-disubstituted thiophene
- Heteroaromatic compound
- 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 | |
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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 | Liquid |
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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 - 2,5-Dimethylthiophene GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-4900000000-dac1bb03c3403982ef47 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dimethylthiophene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-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 - 2,5-Dimethylthiophene 10V, Positive-QTOF | splash10-03di-0900000000-2ba7f8de0edaf5372882 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethylthiophene 20V, Positive-QTOF | splash10-03di-3900000000-a07b86fe89b4394040c0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethylthiophene 40V, Positive-QTOF | splash10-0udj-9000000000-3b5ed0ab0c762f71aa78 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethylthiophene 10V, Negative-QTOF | splash10-03di-3900000000-4e1b538bae01f61ebb37 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethylthiophene 20V, Negative-QTOF | splash10-03di-3900000000-955a67de6471ac8eb479 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethylthiophene 40V, Negative-QTOF | splash10-0ced-9000000000-19b27e88ddc7f51e6b03 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethylthiophene 10V, Negative-QTOF | splash10-03di-0900000000-0b420ab7e14ab10017dc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethylthiophene 20V, Negative-QTOF | splash10-03di-2900000000-63a235e47d6575c7d101 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethylthiophene 40V, Negative-QTOF | splash10-0a4i-9200000000-5367978c393f5538f7e5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethylthiophene 10V, Positive-QTOF | splash10-0imr-9300000000-2f4a100bb306dc6fb5bb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethylthiophene 20V, Positive-QTOF | splash10-03di-6900000000-e47090a56416111669c5 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethylthiophene 40V, Positive-QTOF | splash10-0w2a-9000000000-61958bd05f04427c330e | 2021-09-25 | 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 | FDB010966 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 11998 |
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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 | 2,5-Dimethylthiophene |
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METLIN ID | Not Available |
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PubChem Compound | 12514 |
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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 | rw1043071 |
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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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