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 00:56:02 UTC |
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Update Date | 2023-02-21 17:26:58 UTC |
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HMDB ID | HMDB0039467 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Allyl thiohexanoate |
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Description | Allyl thiohexanoate 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 Allyl thiohexanoate. |
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Structure | InChI=1S/C9H16OS/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3 |
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Synonyms | Value | Source |
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Allyl thiohexanoic acid | Generator | 1-(Prop-2-en-1-ylsulphanyl)hexan-1-one | HMDB |
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Chemical Formula | C9H16OS |
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Average Molecular Weight | 172.288 |
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Monoisotopic Molecular Weight | 172.092185824 |
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IUPAC Name | 1-(prop-2-en-1-ylsulfanyl)hexan-1-one |
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Traditional Name | 1-(prop-2-en-1-ylsulfanyl)hexan-1-one |
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CAS Registry Number | 156420-69-8 |
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SMILES | CCCCCC(=O)SCC=C |
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InChI Identifier | InChI=1S/C9H16OS/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3 |
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InChI Key | TVKQYQGVHJUGJH-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
- Allyl sulfur compound
- 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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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 - Allyl thiohexanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-05dl-9200000000-4a060f0b1be435c10834 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Allyl thiohexanoate 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 - Allyl thiohexanoate 10V, Positive-QTOF | splash10-00di-6900000000-bba818dfb5548b1a9d7d | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allyl thiohexanoate 20V, Positive-QTOF | splash10-00gj-9600000000-185d60a6064fc22512f0 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allyl thiohexanoate 40V, Positive-QTOF | splash10-00dl-9000000000-42929979581e027f533e | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allyl thiohexanoate 10V, Negative-QTOF | splash10-00di-9600000000-2fb62b66c18edda43876 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allyl thiohexanoate 20V, Negative-QTOF | splash10-00dj-9200000000-cc4094e9c3fe2f98506b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allyl thiohexanoate 40V, Negative-QTOF | splash10-007x-9000000000-17199cb97218cffcc499 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allyl thiohexanoate 10V, Negative-QTOF | splash10-006t-9100000000-52c2c8f9e67141a4bdd3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allyl thiohexanoate 20V, Negative-QTOF | splash10-01qa-8900000000-3f06e0321ae49e043573 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allyl thiohexanoate 40V, Negative-QTOF | splash10-00si-9500000000-f67b2547f218865e4e1b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allyl thiohexanoate 10V, Positive-QTOF | splash10-00ea-9500000000-c4f6981117f5a34c2f9e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allyl thiohexanoate 20V, Positive-QTOF | splash10-00dl-9200000000-5d071b4251aeafca26ba | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allyl thiohexanoate 40V, Positive-QTOF | splash10-0006-9000000000-b008f5fe746877009819 | 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 | FDB019071 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 23349939 |
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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 | 71587538 |
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PDB ID | Not Available |
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ChEBI ID | 173793 |
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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 | rw1590291 |
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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 | - 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 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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