Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:33:14 UTC |
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Update Date | 2023-02-21 17:27:22 UTC |
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HMDB ID | HMDB0040002 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-(2-Thienyl)-1,2-propanedione |
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Description | 1-(2-Thienyl)-1,2-propanedione belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group. Based on a literature review very few articles have been published on 1-(2-Thienyl)-1,2-propanedione. |
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Structure | InChI=1S/C7H6O2S/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3 |
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Synonyms | Value | Source |
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1-(2-Thienyl)propane-1,2-dione | HMDB | 2-Pyruvoylthiophene | HMDB |
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Chemical Formula | C7H6O2S |
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Average Molecular Weight | 154.186 |
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Monoisotopic Molecular Weight | 154.008850126 |
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IUPAC Name | 1-(thiophen-2-yl)propane-1,2-dione |
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Traditional Name | 1-(thiophen-2-yl)propane-1,2-dione |
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CAS Registry Number | 13678-69-8 |
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SMILES | CC(=O)C(=O)C1=CC=CS1 |
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InChI Identifier | InChI=1S/C7H6O2S/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3 |
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InChI Key | FDYDDUUWFJQMQC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl 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 ketones |
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Alternative Parents | |
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Substituents | - Aryl ketone
- Alpha-diketone
- 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1-(2-Thienyl)-1,2-propanedione,1TMS,isomer #1 | C=C(O[Si](C)(C)C)C(=O)C1=CC=CS1 | 1450.6 | Semi standard non polar | 33892256 | 1-(2-Thienyl)-1,2-propanedione,1TMS,isomer #1 | C=C(O[Si](C)(C)C)C(=O)C1=CC=CS1 | 1448.0 | Standard non polar | 33892256 | 1-(2-Thienyl)-1,2-propanedione,1TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CS1 | 1672.1 | Semi standard non polar | 33892256 | 1-(2-Thienyl)-1,2-propanedione,1TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CS1 | 1672.8 | Standard non 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 - 1-(2-Thienyl)-1,2-propanedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-3900000000-3261ef1e2dc890b02b18 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(2-Thienyl)-1,2-propanedione 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 - 1-(2-Thienyl)-1,2-propanedione 10V, Positive-QTOF | splash10-0a4r-0900000000-2cd637e13cf04345126f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1,2-propanedione 20V, Positive-QTOF | splash10-052r-4900000000-b9ed096435d3516c4ee5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1,2-propanedione 40V, Positive-QTOF | splash10-000i-9300000000-4794474026fde8907cde | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1,2-propanedione 10V, Negative-QTOF | splash10-0udi-0900000000-912cbfa0b1b5b5b412fe | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1,2-propanedione 20V, Negative-QTOF | splash10-001i-9700000000-0052bde92f80364dfc9f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1,2-propanedione 40V, Negative-QTOF | splash10-0a4i-9100000000-6537ccf6d0e41fef675f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1,2-propanedione 10V, Positive-QTOF | splash10-0a4i-0900000000-989de56749f0bfdedabf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1,2-propanedione 20V, Positive-QTOF | splash10-03dl-6900000000-61ab3a855dee97d82c1f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1,2-propanedione 40V, Positive-QTOF | splash10-03dl-9700000000-d646308d069fd4f32742 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1,2-propanedione 10V, Negative-QTOF | splash10-0f89-9700000000-4ee98701a7f3361f6f46 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1,2-propanedione 20V, Negative-QTOF | splash10-001i-9000000000-7d99ce9954aa98dbedf6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1,2-propanedione 40V, Negative-QTOF | splash10-053r-9000000000-bbf148bf79102ad395c1 | 2021-09-24 | 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 | FDB019684 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 75476 |
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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 | 83652 |
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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 | rw1586661 |
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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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