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 17:51:06 UTC |
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Update Date | 2022-03-07 02:53:25 UTC |
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HMDB ID | HMDB0032670 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene |
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Description | 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene has been detected, but not quantified in, herbs and spices. This could make 2-[(5-methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene. |
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Structure | CS(=O)\C=C/C#C\C=C1\OC2(CCCO2)C=C1 InChI=1S/C13H14O3S/c1-17(14)11-4-2-3-6-12-7-9-13(16-12)8-5-10-15-13/h4,6-7,9,11H,5,8,10H2,1H3/b11-4-,12-6+ |
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Synonyms | Value | Source |
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2-[(5-Methylsulphinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene | Generator | (2E)-2-[(4Z)-5-Methanesulphinylpent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene | HMDB | (7Z,11E)-2-(5-Methylsulphinyl-2-pentyn-4-enylidene)-1,6-dioxaspiro[4.4]non-3-ene | HMDB |
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Chemical Formula | C13H14O3S |
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Average Molecular Weight | 250.313 |
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Monoisotopic Molecular Weight | 250.066365004 |
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IUPAC Name | (2E)-2-[(4Z)-5-methanesulfinylpent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene |
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Traditional Name | (2E)-2-[(4Z)-5-methanesulfinylpent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene |
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CAS Registry Number | Not Available |
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SMILES | CS(=O)\C=C/C#C\C=C1\OC2(CCCO2)C=C1 |
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InChI Identifier | InChI=1S/C13H14O3S/c1-17(14)11-4-2-3-6-12-7-9-13(16-12)8-5-10-15-13/h4,6-7,9,11H,5,8,10H2,1H3/b11-4-,12-6+ |
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InChI Key | HGPOBYCDHSNTNP-QFQHGIJPSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Ethers |
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Direct Parent | Ketals |
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Alternative Parents | |
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Substituents | - Ketal
- Tetrahydrofuran
- Dihydrofuran
- Sulfoxide
- Oxacycle
- Organoheterocyclic compound
- Sulfinyl compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- 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 | 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 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-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene GC-MS (Non-derivatized) - 70eV, Positive | splash10-000f-9450000000-4d6bbf1ecf79447b4da9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 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-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 10V, Positive-QTOF | splash10-0udi-3590000000-14cbbe48015e7afd0541 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 20V, Positive-QTOF | splash10-0f6x-4930000000-a47c1e80e566bb3d9663 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 40V, Positive-QTOF | splash10-0udl-9600000000-a6b2d35d16a216ca905c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 10V, Negative-QTOF | splash10-03dj-9240000000-ca83b01d732a28b9fd6c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 20V, Negative-QTOF | splash10-03di-9000000000-e0b9d2533e1b718ac8a5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 40V, Negative-QTOF | splash10-03di-9000000000-0cf9f5d193fc8193cf5e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 10V, Negative-QTOF | splash10-0002-2090000000-66fc63844ccbaa6d768c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 20V, Negative-QTOF | splash10-0002-9380000000-92214656543836aeaa2f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 40V, Negative-QTOF | splash10-03fu-7910000000-c136aa016eb70c2f00b5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 10V, Positive-QTOF | splash10-0udi-0490000000-2356178aa842ae153e07 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 20V, Positive-QTOF | splash10-07vu-1960000000-3e636497ef8f568ddaaf | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 40V, Positive-QTOF | splash10-0gdr-3910000000-1e8147469545899e69f8 | 2021-09-25 | Wishart Lab | View Spectrum |
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