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 17:44:07 UTC |
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Update Date | 2022-03-07 02:53:02 UTC |
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HMDB ID | HMDB0031572 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Methyl-4-propyl-1,3-oxathiane |
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Description | 2-Methyl-4-propyl-1,3-oxathiane belongs to the class of organic compounds known as oxathianes. Oxathianes are compounds containing an oxathiane moiety, which consists of a saturated aliphatic six-member ring with one oxygen atom, a sulfur atom, and four carbon atoms. Isomers of oxaphospholane include 1,2-oxathiane, 1,3-oxathiane,and 1,4-oxathiane. 2-Methyl-4-propyl-1,3-oxathiane has been detected, but not quantified in, fruits. This could make 2-methyl-4-propyl-1,3-oxathiane a potential biomarker for the consumption of these foods. 2-Methyl-4-propyl-1,3-oxathiane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Methyl-4-propyl-1,3-oxathiane. |
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Structure | InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3 |
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Synonyms | Value | Source |
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2-Methyl-4-propyl-(2R,4R)-rel-1,3-oxathiane | HMDB | 2-Methyl-4-propyl-(2R,4S)-rel-1,3-oxathiane | HMDB | 2-Methyl-4-propyl-cis-1,3-oxathiane | HMDB | 2-Methyl-4-propyl-trans-1,3-oxathiane | HMDB | cis-2-Methyl-4-propyl-1,3-oxathiane | HMDB, MeSH | FEMA 3578 | HMDB | Oxane | HMDB | trans-2-Methyl-4-propyl-1,3-oxathiane | HMDB |
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Chemical Formula | C8H16OS |
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Average Molecular Weight | 160.277 |
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Monoisotopic Molecular Weight | 160.092185824 |
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IUPAC Name | 2-methyl-4-propyl-1,3-oxathiane |
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Traditional Name | 2-methyl-4-propyl-1,3-oxathiane |
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CAS Registry Number | 67715-80-4 |
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SMILES | CCCC1CCOC(C)S1 |
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InChI Identifier | InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3 |
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InChI Key | GKGOLPMYJJXRGD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oxathianes. Oxathianes are compounds containing an oxathiane moiety, which consists of a saturated aliphatic six-member ring with one oxygen atom, a sulfur atom, and four carbon atoms. Isomers of oxaphospholane include 1,2-oxathiane, 1,3-oxathiane,and 1,4-oxathiane. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxathianes |
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Sub Class | Not Available |
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Direct Parent | Oxathianes |
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Alternative Parents | |
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Substituents | - 1,3-oxathiane
- Monothioacetal
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | |
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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-Methyl-4-propyl-1,3-oxathiane GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fvr-9600000000-bea4596dd6a77a2d220d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 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-Methyl-4-propyl-1,3-oxathiane 10V, Positive-QTOF | splash10-03di-2900000000-8d4f0ed7c16e00814d74 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 20V, Positive-QTOF | splash10-015c-9600000000-01e3a76b56825f6437b4 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 40V, Positive-QTOF | splash10-0a4l-9000000000-30155b7350934082a97c | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 10V, Negative-QTOF | splash10-0a4i-5900000000-920f3424c6f1be9d42aa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 20V, Negative-QTOF | splash10-0a4i-9500000000-f0a573ae0ec0d5374a52 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 40V, Negative-QTOF | splash10-0a4i-9000000000-5508f8c3b4b6f2e7ec59 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 10V, Negative-QTOF | splash10-0a4i-1900000000-5f0dd214cbc0ff4647b4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 20V, Negative-QTOF | splash10-0a4i-9700000000-5847b04c9e5ffc4030bd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 40V, Negative-QTOF | splash10-0a4i-9100000000-e0f5cf30633df7ff123a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 10V, Positive-QTOF | splash10-03di-1900000000-054880a9b017730c04a2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 20V, Positive-QTOF | splash10-03di-9200000000-44fb2b3cb1caaf1fee2f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 40V, Positive-QTOF | splash10-08fr-9100000000-a38f7b1edbb0948d54f6 | 2021-09-22 | Wishart Lab | View Spectrum |
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