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 20:44:05 UTC |
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Update Date | 2022-03-07 02:54:36 UTC |
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HMDB ID | HMDB0035720 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isoacolamone |
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Description | Isoacolamone belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a small amount of articles have been published on Isoacolamone. |
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Structure | CC(C)C1CCC2(C)CCC=C(C)C2C1=O InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h6,10,12-13H,5,7-9H2,1-4H3 |
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Synonyms | Value | Source |
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3-Eudesmen-6-one | HMDB | 3-Selinen-6-one | 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 | 4a,8-dimethyl-2-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-one |
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Traditional Name | 2-isopropyl-4a,8-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1CCC2(C)CCC=C(C)C2C1=O |
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InChI Identifier | InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h6,10,12-13H,5,7-9H2,1-4H3 |
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InChI Key | OUIUORSUNABXEN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. |
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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 | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Isoacolamone,1TMS,isomer #1 | CC1=CCCC2(C)CCC(C(C)C)=C(O[Si](C)(C)C)C12 | 1742.9 | Semi standard non polar | 33892256 | Isoacolamone,1TMS,isomer #1 | CC1=CCCC2(C)CCC(C(C)C)=C(O[Si](C)(C)C)C12 | 1727.9 | Standard non polar | 33892256 | Isoacolamone,1TMS,isomer #2 | CC1=CCCC2(C)CCC(C(C)C)C(O[Si](C)(C)C)=C12 | 1813.7 | Semi standard non polar | 33892256 | Isoacolamone,1TMS,isomer #2 | CC1=CCCC2(C)CCC(C(C)C)C(O[Si](C)(C)C)=C12 | 1824.2 | Standard non polar | 33892256 | Isoacolamone,1TBDMS,isomer #1 | CC1=CCCC2(C)CCC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C12 | 1974.6 | Semi standard non polar | 33892256 | Isoacolamone,1TBDMS,isomer #1 | CC1=CCCC2(C)CCC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C12 | 1954.0 | Standard non polar | 33892256 | Isoacolamone,1TBDMS,isomer #2 | CC1=CCCC2(C)CCC(C(C)C)C(O[Si](C)(C)C(C)(C)C)=C12 | 2019.1 | Semi standard non polar | 33892256 | Isoacolamone,1TBDMS,isomer #2 | CC1=CCCC2(C)CCC(C(C)C)C(O[Si](C)(C)C(C)(C)C)=C12 | 2109.4 | 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 - Isoacolamone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ab9-2910000000-0ebd0d0cd50690455fdf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoacolamone 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 - Isoacolamone 10V, Positive-QTOF | splash10-00di-0290000000-aa8549fde9b790fd1b26 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoacolamone 20V, Positive-QTOF | splash10-0100-6930000000-14479c1bba08edb6ad43 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoacolamone 40V, Positive-QTOF | splash10-0aor-9200000000-121be6b4d1ce36aecd8f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoacolamone 10V, Negative-QTOF | splash10-014i-0090000000-d4b64b3a85ca281ef340 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoacolamone 20V, Negative-QTOF | splash10-014i-0290000000-dcc295e8039d6cf07a27 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoacolamone 40V, Negative-QTOF | splash10-0h00-3920000000-33dcc3ec78cb5dc51794 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoacolamone 10V, Negative-QTOF | splash10-014i-0090000000-4af4c4ee1c4acef7e18b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoacolamone 20V, Negative-QTOF | splash10-014i-0090000000-cece57b79026414afb34 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoacolamone 40V, Negative-QTOF | splash10-014i-0970000000-ab369eb495d2e980d168 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoacolamone 10V, Positive-QTOF | splash10-00di-0190000000-53d7e16ed5d11842cc89 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoacolamone 20V, Positive-QTOF | splash10-05fr-3960000000-fce6dd3a71902c38fd5e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoacolamone 40V, Positive-QTOF | splash10-0a4i-9500000000-ed2325f015327acc9c37 | 2021-09-24 | 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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