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 00:17:35 UTC |
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Update Date | 2022-03-07 02:56:00 UTC |
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HMDB ID | HMDB0038945 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (S)-3-Mercaptohexyl pentanoate |
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Description | (S)-3-Mercaptohexyl pentanoate, also known as 3-sulfanylhexyl pentanoic acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on (S)-3-Mercaptohexyl pentanoate. |
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Structure | InChI=1S/C11H22O2S/c1-3-5-7-11(12)13-9-8-10(14)6-4-2/h10,14H,3-9H2,1-2H3 |
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Synonyms | Value | Source |
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(S)-3-Mercaptohexyl pentanoic acid | Generator | 3-Sulfanylhexyl pentanoic acid | HMDB | 3-Sulphanylhexyl pentanoate | HMDB | 3-Sulphanylhexyl pentanoic acid | HMDB |
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Chemical Formula | C11H22O2S |
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Average Molecular Weight | 218.356 |
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Monoisotopic Molecular Weight | 218.134050638 |
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IUPAC Name | 3-sulfanylhexyl pentanoate |
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Traditional Name | 3-sulfanylhexyl pentanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCC(=O)OCCC(S)CCC |
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InChI Identifier | InChI=1S/C11H22O2S/c1-3-5-7-11(12)13-9-8-10(14)6-4-2/h10,14H,3-9H2,1-2H3 |
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InChI Key | VMHWVDZUYLYJAJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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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 acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Alkylthiol
- 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 | Not Available |
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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 | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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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 IndicesUnderivatizedDerivatized |
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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)-3-Mercaptohexyl pentanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-052r-9400000000-b5ba6ea935b9e81c6f67 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-3-Mercaptohexyl pentanoate 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)-3-Mercaptohexyl pentanoate 10V, Positive-QTOF | splash10-014r-7790000000-3572c68d7d0e78d1dc02 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl pentanoate 20V, Positive-QTOF | splash10-014r-9500000000-4ba292adadabd2a99ea2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl pentanoate 40V, Positive-QTOF | splash10-0006-9100000000-901781a5bed92ff14084 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl pentanoate 10V, Negative-QTOF | splash10-00lr-8960000000-2bd53a86e015e8adc6af | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl pentanoate 20V, Negative-QTOF | splash10-0f89-9710000000-a44b519fc97abba0e958 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl pentanoate 40V, Negative-QTOF | splash10-053u-9200000000-057c634b4d8ac3a2a66d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl pentanoate 10V, Negative-QTOF | splash10-001i-3900000000-59b67be5a7eac84f5a18 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl pentanoate 20V, Negative-QTOF | splash10-001i-9720000000-b5d443d59e26d950acce | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl pentanoate 40V, Negative-QTOF | splash10-001i-9000000000-8980b8c719487b1f269c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl pentanoate 10V, Positive-QTOF | splash10-014i-8910000000-c92efed4201103c431a8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl pentanoate 20V, Positive-QTOF | splash10-052r-9100000000-9dce0f39617676a5a6cf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl pentanoate 40V, Positive-QTOF | splash10-0ap3-9200000000-8bf636d6c183b4688f57 | 2021-09-22 | Wishart 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 ]
- (). 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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