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 17:49:21 UTC |
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Update Date | 2023-02-21 17:21:58 UTC |
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HMDB ID | HMDB0032354 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | S-Isopropyl 3-methylbut-2-enethioate |
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Description | S-Isopropyl 3-methylbut-2-enethioate, also known as S-1-methylethyl 3-methylbut-2-enethioate or S-isopropyl 3-methylthiocrotonate, belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. Based on a literature review a small amount of articles have been published on S-Isopropyl 3-methylbut-2-enethioate. |
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Structure | InChI=1S/C8H14OS/c1-6(2)5-8(9)10-7(3)4/h5,7H,1-4H3 |
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Synonyms | Value | Source |
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S-Isopropyl 3-methylbut-2-enethioic acid | Generator | 2-Butenethioic acid, 3-methyl-, S-(1-methylethyl) ester | HMDB | S-1-Methylethyl 3-methylbut-2-enethioate | HMDB | S-Isopropyl 3-methylthiocrotonate | HMDB | 3-Methyl-1-(propan-2-ylsulphanyl)but-2-en-1-one | HMDB |
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Chemical Formula | C8H14OS |
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Average Molecular Weight | 158.261 |
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Monoisotopic Molecular Weight | 158.07653576 |
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IUPAC Name | 3-methyl-1-(propan-2-ylsulfanyl)but-2-en-1-one |
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Traditional Name | 1-(isopropylsulfanyl)-3-methylbut-2-en-1-one |
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CAS Registry Number | 34365-79-2 |
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SMILES | CC(C)SC(=O)C=C(C)C |
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InChI Identifier | InChI=1S/C8H14OS/c1-6(2)5-8(9)10-7(3)4/h5,7H,1-4H3 |
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InChI Key | IZVXTRDVESJRTA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acyl thioesters |
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Direct Parent | Fatty acyl thioesters |
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Alternative Parents | |
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Substituents | - Fatty acyl thioester
- Carbothioic s-ester
- Thiocarboxylic acid ester
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | |
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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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - S-Isopropyl 3-methylbut-2-enethioate GC-MS (Non-derivatized) - 70eV, Positive | splash10-001l-9100000000-ea72214f8636badd60d4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-Isopropyl 3-methylbut-2-enethioate 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 - S-Isopropyl 3-methylbut-2-enethioate 10V, Negative-QTOF | splash10-056r-9600000000-9215c401617e1fed3cb3 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Isopropyl 3-methylbut-2-enethioate 20V, Negative-QTOF | splash10-057i-9100000000-9f570ccdf28cbb56f3a3 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Isopropyl 3-methylbut-2-enethioate 40V, Negative-QTOF | splash10-00lr-9000000000-2218bd67bb4800568e46 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Isopropyl 3-methylbut-2-enethioate 10V, Negative-QTOF | splash10-056r-9400000000-0c9081bc0a98855d9a5d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Isopropyl 3-methylbut-2-enethioate 20V, Negative-QTOF | splash10-004i-9000000000-28d8ad282bfda8b03c39 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Isopropyl 3-methylbut-2-enethioate 40V, Negative-QTOF | splash10-056r-9000000000-7057885247b3ec296701 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Isopropyl 3-methylbut-2-enethioate 10V, Positive-QTOF | splash10-016r-5900000000-72604d958ea983f5c698 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Isopropyl 3-methylbut-2-enethioate 20V, Positive-QTOF | splash10-00kf-6900000000-c13e9c5a06e5a43cd2a4 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Isopropyl 3-methylbut-2-enethioate 40V, Positive-QTOF | splash10-004l-9000000000-3ba14b9a584ea0dfeca1 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Isopropyl 3-methylbut-2-enethioate 10V, Positive-QTOF | splash10-001i-9100000000-0939cdde9f5cce5395dd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Isopropyl 3-methylbut-2-enethioate 20V, Positive-QTOF | splash10-00l2-9200000000-f857fd4739c5c4a956d2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Isopropyl 3-methylbut-2-enethioate 40V, Positive-QTOF | splash10-00r7-9200000000-c695c1e0f32f5e4f8dfb | 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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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). EAFUS: Everything Added to Food in the United States.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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