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 17:53:54 UTC |
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Update Date | 2023-02-21 17:23:07 UTC |
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HMDB ID | HMDB0033130 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Acetyl-5-methylthiophene |
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Description | 2-Acetyl-5-methylthiophene belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Acetyl-5-methylthiophene has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-acetyl-5-methylthiophene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetyl-5-methylthiophene. |
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Structure | InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3 |
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Synonyms | Value | Source |
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-Methyl-5-acetylthiophene | HMDB | 1-(5-Methyl-2-thienyl)-ethanone | HMDB | 1-(5-Methyl-2-thienyl)ethan-1-one | HMDB | 1-(5-Methyl-2-thienyl)ethanone | HMDB | 1-(5-Methyl-2-thienyl)ethanone, 9ci | HMDB | 1-(5-Methylthiophen-2-yl)ethanone | HMDB | 2-Methyl-5-acetylthiophene | HMDB | 5-Methyl-2-acetylthiophene | HMDB | Ketone, methyl 5-methyl-2-thienyl | HMDB | Methyl 5-methyl-2-thienyl ketone | HMDB | Methylthienylcetone | HMDB | Thiophene, 2-acetyl-5-methyl | HMDB |
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Chemical Formula | C7H8OS |
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Average Molecular Weight | 140.203 |
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Monoisotopic Molecular Weight | 140.029585568 |
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IUPAC Name | 1-(5-methylthiophen-2-yl)ethan-1-one |
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Traditional Name | 1-(5-methylthiophen-2-yl)ethanone |
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CAS Registry Number | 13679-74-8 |
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SMILES | CC(=O)C1=CC=C(C)S1 |
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InChI Identifier | InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3 |
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InChI Key | YOSDTJYMDAEEAZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Aryl alkyl ketones |
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Alternative Parents | |
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Substituents | - Aryl alkyl ketone
- 2,5-disubstituted thiophene
- Heteroaromatic compound
- Thiophene
- Organoheterocyclic compound
- Organic oxide
- 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 | Solid |
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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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Experimental GC-MS | GC-MS Spectrum - 2-Acetyl-5-methylthiophene EI-B (Non-derivatized) | splash10-004l-6900000000-4c66752fc8804d643e45 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Acetyl-5-methylthiophene EI-B (Non-derivatized) | splash10-004l-6900000000-4c66752fc8804d643e45 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Acetyl-5-methylthiophene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f97-9500000000-221c37dd9da034c664ab | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Acetyl-5-methylthiophene 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-Acetyl-5-methylthiophene 10V, Positive-QTOF | splash10-006x-1900000000-640d0548b77c8bee049e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-5-methylthiophene 20V, Positive-QTOF | splash10-0006-2900000000-d5cda2cde3b42a3cf496 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-5-methylthiophene 40V, Positive-QTOF | splash10-0f6t-9100000000-778edf9bc1e5639e6a20 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-5-methylthiophene 10V, Negative-QTOF | splash10-000i-1900000000-8d2883b88cb85db2468d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-5-methylthiophene 20V, Negative-QTOF | splash10-000j-7900000000-379dca35222ec29a2d2d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-5-methylthiophene 40V, Negative-QTOF | splash10-052r-9000000000-c11026cd152a1cdb971c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-5-methylthiophene 10V, Positive-QTOF | splash10-0006-9800000000-d308e316b19ec08aa047 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-5-methylthiophene 20V, Positive-QTOF | splash10-0006-9000000000-a0a484d501488a121d7f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-5-methylthiophene 40V, Positive-QTOF | splash10-0596-9000000000-aad30a1553a79b62b296 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-5-methylthiophene 10V, Negative-QTOF | splash10-0002-9300000000-9f4e18798c9347ccb7fb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-5-methylthiophene 20V, Negative-QTOF | splash10-0002-9000000000-ec78a34f16e305ec52be | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-5-methylthiophene 40V, Negative-QTOF | splash10-052b-9100000000-1592b3cfba6fbe6f4a9e | 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 | FDB011131 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 75479 |
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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 | 83655 |
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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 | rw1503451 |
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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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