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 23:01:30 UTC |
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Update Date | 2022-03-07 02:55:30 UTC |
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HMDB ID | HMDB0037766 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Mercaptohexyl hexanoate |
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Description | 3-Mercaptohexyl hexanoate 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 3-Mercaptohexyl hexanoate. |
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Structure | InChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3 |
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Synonyms | Value | Source |
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3-Mercaptohexyl hexanoic acid | Generator | 3-Sulfanylhexyl hexanoic acid | Generator | 3-Sulphanylhexyl hexanoate | Generator | 3-Sulphanylhexyl hexanoic acid | Generator |
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Chemical Formula | C12H24O2S |
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Average Molecular Weight | 232.383 |
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Monoisotopic Molecular Weight | 232.149700702 |
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IUPAC Name | 3-sulfanylhexyl hexanoate |
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Traditional Name | 3-sulfanylhexyl hexanoate |
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CAS Registry Number | 145937-76-4 |
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SMILES | CCCCCC(=O)OCCC(S)CCC |
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InChI Identifier | InChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3 |
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InChI Key | KVXKOWZLYWBURN-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 | Not Available |
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Role | Not Available |
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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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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 - 3-Mercaptohexyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-000e-9400000000-2ff936716981c94d833a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Mercaptohexyl hexanoate 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 - 3-Mercaptohexyl hexanoate 10V, Positive-QTOF | splash10-001j-6790000000-b83694f4811b6c9f5440 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 20V, Positive-QTOF | splash10-067j-9500000000-c07fe4fd1c404509ef6e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 40V, Positive-QTOF | splash10-0a4l-9100000000-433cedf4cfa2662e8e64 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 10V, Negative-QTOF | splash10-000t-7950000000-a48b83aab82fb5083d34 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 20V, Negative-QTOF | splash10-00kb-9810000000-9c0019ff92d7896832d6 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 40V, Negative-QTOF | splash10-00ke-9100000000-9ba8e0c6fc54ed9dba1d | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 10V, Negative-QTOF | splash10-0002-7900000000-179e0d4889cc874dd9be | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 20V, Negative-QTOF | splash10-001j-6920000000-9da722fefcffcfbd0989 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 40V, Negative-QTOF | splash10-0002-9000000000-abc472bbcc6d0dbea9ae | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 10V, Positive-QTOF | splash10-0159-8910000000-a204c84da049b9d8aa59 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 20V, Positive-QTOF | splash10-008l-9100000000-a59629bfff1c02b0a55e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 40V, Positive-QTOF | splash10-0a5l-9100000000-4036804475242dca321a | 2021-09-22 | Wishart 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 | FDB018427 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 467713 |
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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 | 536987 |
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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 | Not Available |
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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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