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 23:25:33 UTC |
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Update Date | 2022-03-07 02:55:38 UTC |
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HMDB ID | HMDB0038142 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin |
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Description | 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin belongs to the class of organic compounds known as organoheterocyclic compounds. Organoheterocyclic compounds are compounds containing a ring with least one carbon atom and one non-carbon atom. 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin has been detected, but not quantified in, alcoholic beverages. This could make 5,8-dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin. |
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Structure | InChI=1S/C10H16S4/c1-9(2)4-3-5-10-6-7-11-13-14-12-8-10/h4,6H,3,5,7-8H2,1-2H3/b10-6- |
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Synonyms | Value | Source |
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6-(4-Methyl-3-pentenyl)-1,2,3,4-tetrathia-6-cyclooctene | HMDB |
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Chemical Formula | C10H16S4 |
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Average Molecular Weight | 264.494 |
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Monoisotopic Molecular Weight | 264.013483272 |
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IUPAC Name | 6-(4-methylpent-3-en-1-yl)-5,8-dihydro-1,2,3,4-tetrathiocine |
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Traditional Name | 6-(4-methylpent-3-en-1-yl)-5,8-dihydro-1,2,3,4-tetrathiocine |
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CAS Registry Number | 82203-03-0 |
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SMILES | CC(C)=CCC\C1=C\CSSSSC1 |
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InChI Identifier | InChI=1S/C10H16S4/c1-9(2)4-3-5-10-6-7-11-13-14-12-8-10/h4,6H,3,5,7-8H2,1-2H3/b10-6- |
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InChI Key | OKRAIIIRDYCGGZ-POHAHGRESA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as organoheterocyclic compounds. Organoheterocyclic compounds are compounds containing a ring with least one carbon atom and one non-carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Not Available |
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Sub Class | Not Available |
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Direct Parent | Organoheterocyclic compounds |
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Alternative Parents | |
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Substituents | - Organoheterocyclic compound
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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 | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin | CC(C)=CCC\C1=C\CSSSSC1 | 3019.0 | Standard polar | 33892256 | 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin | CC(C)=CCC\C1=C\CSSSSC1 | 2040.8 | Standard non polar | 33892256 | 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin | CC(C)=CCC\C1=C\CSSSSC1 | 2120.1 | Semi standard non polar | 33892256 |
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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 - 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-9720000000-07c33e0e72a0ad2c1ffe | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin 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 - 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin 10V, Positive-QTOF | splash10-014i-1390000000-c34647d69fdab1ff884c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin 20V, Positive-QTOF | splash10-0006-9330000000-83347d811c9cdb1af192 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin 40V, Positive-QTOF | splash10-0q2c-9500000000-ae09b2eb69770c74ad5d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin 10V, Negative-QTOF | splash10-0002-0930000000-636303a28812e35eb347 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin 20V, Negative-QTOF | splash10-0002-1910000000-5018bdda2a1d7794677a | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin 40V, Negative-QTOF | splash10-0c01-9610000000-61a8a53fefddf2e2b412 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin 10V, Positive-QTOF | splash10-014i-0090000000-bbe81cd0cfb5af1e50fa | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin 20V, Positive-QTOF | splash10-014i-0290000000-4692e2ea509dd2c13d8e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin 40V, Positive-QTOF | splash10-066r-3910000000-45cceb31c22e3140e6d0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin 10V, Negative-QTOF | splash10-03di-0190000000-dbc2f5c03f0c38ea93fe | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin 20V, Negative-QTOF | splash10-03di-1090000000-f09043d326ca6ea60a64 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin 40V, Negative-QTOF | splash10-0002-9230000000-b88cc557a92b687a44ef | 2021-09-24 | Wishart Lab | View Spectrum |
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