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 20:15:58 UTC |
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Update Date | 2022-03-07 02:54:27 UTC |
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HMDB ID | HMDB0035306 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Epishyobunone |
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Description | Epishyobunone belongs to the class of organic compounds known as elemane sesquiterpenoids. These are sesquiterpenoids with a structure based on the elemane skeleton. Elemane is a monocyclic compound consisting of a cyclohexane ring substituted with a methyl group, an ethyl group, and two 1-methylethyl groups at the 1-, 1-, 2-, and 4-position, respectively. Based on a literature review a small amount of articles have been published on Epishyobunone. |
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Structure | CC(C)C1CCC(C)(C=C)C(C(C)=C)C1=O InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3 |
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Synonyms | Value | Source |
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Epi-shyobunone | HMDB |
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Chemical Formula | C15H24O |
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Average Molecular Weight | 220.3505 |
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Monoisotopic Molecular Weight | 220.18271539 |
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IUPAC Name | 3-ethenyl-3-methyl-2-(prop-1-en-2-yl)-6-(propan-2-yl)cyclohexan-1-one |
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Traditional Name | 3-ethenyl-6-isopropyl-3-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one |
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CAS Registry Number | 39020-72-9 |
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SMILES | CC(C)C1CCC(C)(C=C)C(C(C)=C)C1=O |
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InChI Identifier | InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3 |
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InChI Key | GWHRSRIPLDHJHR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as elemane sesquiterpenoids. These are sesquiterpenoids with a structure based on the elemane skeleton. Elemane is a monocyclic compound consisting of a cyclohexane ring substituted with a methyl group, an ethyl group, and two 1-methylethyl groups at the 1-, 1-, 2-, and 4-position, respectively. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Elemane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Elemane sesquiterpenoid
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 | |
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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 | |
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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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Epishyobunone,1TMS,isomer #1 | C=CC1(C)CCC(C(C)C)=C(O[Si](C)(C)C)C1C(=C)C | 1585.3 | Semi standard non polar | 33892256 | Epishyobunone,1TMS,isomer #1 | C=CC1(C)CCC(C(C)C)=C(O[Si](C)(C)C)C1C(=C)C | 1590.9 | Standard non polar | 33892256 | Epishyobunone,1TMS,isomer #2 | C=CC1(C)CCC(C(C)C)C(O[Si](C)(C)C)=C1C(=C)C | 1593.0 | Semi standard non polar | 33892256 | Epishyobunone,1TMS,isomer #2 | C=CC1(C)CCC(C(C)C)C(O[Si](C)(C)C)=C1C(=C)C | 1615.2 | Standard non polar | 33892256 | Epishyobunone,1TBDMS,isomer #1 | C=CC1(C)CCC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C1C(=C)C | 1814.9 | Semi standard non polar | 33892256 | Epishyobunone,1TBDMS,isomer #1 | C=CC1(C)CCC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C1C(=C)C | 1804.4 | Standard non polar | 33892256 | Epishyobunone,1TBDMS,isomer #2 | C=CC1(C)CCC(C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(=C)C | 1822.6 | Semi standard non polar | 33892256 | Epishyobunone,1TBDMS,isomer #2 | C=CC1(C)CCC(C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(=C)C | 1870.5 | 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 - Epishyobunone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0pc0-9410000000-47baddddcebabd25711d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epishyobunone 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 - Epishyobunone 10V, Positive-QTOF | splash10-00di-0390000000-e67371c5e37ca756e376 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epishyobunone 20V, Positive-QTOF | splash10-0adr-7930000000-756914a4b86869c655a5 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epishyobunone 40V, Positive-QTOF | splash10-0pb9-9200000000-9d10a9b639db043248a0 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epishyobunone 10V, Negative-QTOF | splash10-014i-0090000000-30460f87bb3aeedb1167 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epishyobunone 20V, Negative-QTOF | splash10-014i-0390000000-785d43269b05824b5b26 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epishyobunone 40V, Negative-QTOF | splash10-01u9-3920000000-2444b3d3fa6e6b4eb623 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epishyobunone 10V, Positive-QTOF | splash10-00di-0490000000-2acced60149d51d64808 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epishyobunone 20V, Positive-QTOF | splash10-00rl-5920000000-b779bba8e1d65ed5280b | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epishyobunone 40V, Positive-QTOF | splash10-05mx-9600000000-2d0693c4788b2f7c5cbf | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epishyobunone 10V, Negative-QTOF | splash10-014i-0090000000-4af4c4ee1c4acef7e18b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epishyobunone 20V, Negative-QTOF | splash10-016r-0790000000-57b7b68504f8e6d39bf3 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epishyobunone 40V, Negative-QTOF | splash10-01t9-1920000000-d0c1af37ba9a9d4abf48 | 2021-09-25 | Wishart Lab | View Spectrum |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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