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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 01:52:43 UTC |
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Update Date | 2022-03-07 02:56:34 UTC |
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HMDB ID | HMDB0040348 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,8-Octanedithiol |
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Description | 1,8-Octanedithiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1,8-Octanedithiol is an earthy, meaty, and mushroom tasting compound. Based on a literature review a significant number of articles have been published on 1,8-Octanedithiol. |
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Structure | InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2 |
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Synonyms | Value | Source |
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1,8-Dimercaptooctane | HMDB | 1,8-Octamethylenedithiol | HMDB | FEMA 3514 | HMDB | NanoThinks(TM) thio8 | HMDB | Octamethylene dimercaptan | HMDB | Octane-1,8-dithiol | HMDB | 1,8-Octanedithiol | MeSH |
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Chemical Formula | C8H18S2 |
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Average Molecular Weight | 178.359 |
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Monoisotopic Molecular Weight | 178.084991956 |
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IUPAC Name | octane-1,8-dithiol |
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Traditional Name | octane-1,8-dithiol |
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CAS Registry Number | 1191-62-4 |
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SMILES | SCCCCCCCCS |
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InChI Identifier | InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2 |
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InChI Key | PGTWZHXOSWQKCY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Thiols |
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Sub Class | Alkylthiols |
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Direct Parent | Alkylthiols |
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Alternative Parents | |
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Substituents | - Alkylthiol
- Hydrocarbon derivative
- 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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Disposition | Source Route of exposure |
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Physical Properties |
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State | Liquid |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1,8-Octanedithiol,1TMS,isomer #1 | C[Si](C)(C)SCCCCCCCCS | 1683.8 | Semi standard non polar | 33892256 | 1,8-Octanedithiol,1TMS,isomer #1 | C[Si](C)(C)SCCCCCCCCS | 1676.6 | Standard non polar | 33892256 | 1,8-Octanedithiol,2TMS,isomer #1 | C[Si](C)(C)SCCCCCCCCS[Si](C)(C)C | 1898.9 | Semi standard non polar | 33892256 | 1,8-Octanedithiol,2TMS,isomer #1 | C[Si](C)(C)SCCCCCCCCS[Si](C)(C)C | 1958.6 | Standard non polar | 33892256 | 1,8-Octanedithiol,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SCCCCCCCCS | 1933.1 | Semi standard non polar | 33892256 | 1,8-Octanedithiol,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SCCCCCCCCS | 1880.0 | Standard non polar | 33892256 | 1,8-Octanedithiol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SCCCCCCCCS[Si](C)(C)C(C)(C)C | 2377.5 | Semi standard non polar | 33892256 | 1,8-Octanedithiol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SCCCCCCCCS[Si](C)(C)C(C)(C)C | 2356.6 | Standard non polar | 33892256 |
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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 - 1,8-Octanedithiol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fbj-9500000000-af78363dfcff0a3799c8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,8-Octanedithiol 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 - 1,8-Octanedithiol 10V, Positive-QTOF | splash10-004i-0900000000-c94427f85c17b17ad00a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Octanedithiol 20V, Positive-QTOF | splash10-004i-2900000000-27c7841c81b128d4e243 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Octanedithiol 40V, Positive-QTOF | splash10-06tf-9100000000-e811ffb3082f6dfc3878 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Octanedithiol 10V, Negative-QTOF | splash10-004i-1900000000-80f0f3b132888c64fd72 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Octanedithiol 20V, Negative-QTOF | splash10-004i-2900000000-0eefeff37be6dbe90780 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Octanedithiol 40V, Negative-QTOF | splash10-001i-9000000000-a9941013ea50027341a4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Octanedithiol 10V, Negative-QTOF | splash10-004i-0900000000-4453af1ef9e4f3b3433c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Octanedithiol 20V, Negative-QTOF | splash10-004i-0900000000-91a3611fc7c79ef569ff | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Octanedithiol 40V, Negative-QTOF | splash10-0059-9700000000-06292075da950073a9e4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Octanedithiol 10V, Positive-QTOF | splash10-004j-3900000000-08c4da773672a50eba8f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Octanedithiol 20V, Positive-QTOF | splash10-0230-9200000000-a10fcfbc9ddae4d98543 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Octanedithiol 40V, Positive-QTOF | splash10-0007-9000000000-44df27496f7f06f693bd | 2021-09-25 | 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 | FDB020073 |
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KNApSAcK ID | C00056582 |
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Chemspider ID | 13838 |
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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 | 14493 |
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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 | rw1036621 |
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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 | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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