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 17:48:44 UTC |
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Update Date | 2022-03-07 02:53:17 UTC |
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HMDB ID | HMDB0032251 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (+/-)-2,8-Epithio-cis-p-menthane |
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Description | (+/-)-2,8-Epithio-cis-p-menthane belongs to the class of organic compounds known as thiepanes. These are organic compounds containing a heptane ring in which one carbon atom is replaced by a sulfur atom. Based on a literature review very few articles have been published on (+/-)-2,8-Epithio-cis-p-menthane. |
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Structure | InChI=1S/C10H18S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3 |
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Synonyms | Value | Source |
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2,8-Epithio-p-menthane | HMDB | 4,7,7-Trimethyl-6-thiabicyclo(3.2.1)octane | HMDB | 4,7,7-Trimethyl-6-thiabicyclo[3.2.1]octane | HMDB | 4,7,7-Trimethyl-endo-6-thiabicyclo(3.2.1)octane | HMDB | exo-(-)-4,7,7-Trimethyl-6-thiabicyclo(3.2.1)octane | HMDB |
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Chemical Formula | C10H18S |
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Average Molecular Weight | 170.315 |
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Monoisotopic Molecular Weight | 170.112921266 |
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IUPAC Name | 4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane |
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Traditional Name | 4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane |
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CAS Registry Number | 68398-18-5 |
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SMILES | CC1CCC2CC1SC2(C)C |
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InChI Identifier | InChI=1S/C10H18S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3 |
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InChI Key | FAXNZPOZWCWYBD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiepanes. These are organic compounds containing a heptane ring in which one carbon atom is replaced by a sulfur atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thiepanes |
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Sub Class | Not Available |
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Direct Parent | Thiepanes |
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Alternative Parents | |
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Substituents | - Thiepane
- Thiolane
- Dialkylthioether
- Thioether
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | 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 IndicesUnderivatized |
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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 - (+/-)-2,8-Epithio-cis-p-menthane GC-MS (Non-derivatized) - 70eV, Positive | splash10-056r-6900000000-8b2b9ed2c8da05e5a404 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 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 - (+/-)-2,8-Epithio-cis-p-menthane 10V, Positive-QTOF | splash10-00di-0900000000-d1ab69fccb6166c355db | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 20V, Positive-QTOF | splash10-05fr-9800000000-35e2bdf5c3c63aca4908 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 40V, Positive-QTOF | splash10-0gbd-9300000000-6abb270d4ad66f638ace | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 10V, Negative-QTOF | splash10-014i-1900000000-5483ae73e24974f6788f | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 20V, Negative-QTOF | splash10-014i-2900000000-ed78fc6c65be44cad435 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 40V, Negative-QTOF | splash10-00gi-9000000000-71f2f10daf91cddaa1d1 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 10V, Negative-QTOF | splash10-014i-0900000000-a408b3cb85c882dcb9a0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 20V, Negative-QTOF | splash10-014i-0900000000-06181445d374cd1d8f49 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 40V, Negative-QTOF | splash10-014i-0900000000-e383d2b9396b4abf9f4e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 10V, Positive-QTOF | splash10-00di-1900000000-610ee73f2526076a1fe3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 20V, Positive-QTOF | splash10-05fs-9800000000-623af0f803e1d56ef42e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 40V, Positive-QTOF | splash10-0007-9100000000-8a0e5367863145910adc | 2021-09-22 | Wishart Lab | View Spectrum |
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