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 20:01:30 UTC |
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Update Date | 2022-03-07 02:54:21 UTC |
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HMDB ID | HMDB0035081 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one |
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Description | (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one. |
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Structure | CC(C)=C1CCC2(C)CC(=O)C=C(C)C2C1 InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h7,14H,5-6,8-9H2,1-4H3 |
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Synonyms | Value | Source |
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(5a,10a)-3,7(11)-Eudesmadien-2-one | Generator | (5Α,10α)-3,7(11)-eudesmadien-2-one | Generator | (4AR-cis)-4a,5,6,7,8,8a-hexahydro-4,8a-dimethyl-6-(1-methylethylidene)-2(1H)-naphthalenone | HMDB |
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Chemical Formula | C15H22O |
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Average Molecular Weight | 218.3346 |
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Monoisotopic Molecular Weight | 218.167065326 |
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IUPAC Name | 4,8a-dimethyl-6-(propan-2-ylidene)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one |
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Traditional Name | 4,8a-dimethyl-6-(propan-2-ylidene)-4a,5,7,8-tetrahydro-1H-naphthalen-2-one |
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CAS Registry Number | 86917-82-0 |
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SMILES | CC(C)=C1CCC2(C)CC(=O)C=C(C)C2C1 |
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InChI Identifier | InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h7,14H,5-6,8-9H2,1-4H3 |
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InChI Key | SVQMAXHCMOZBSF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Cyclohexenone
- Cyclic ketone
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 92 - 92.5 °C | 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 | | Show more...
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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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(5alpha,10alpha)-3,7(11)-Eudesmadien-2-one,1TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC2(C)CCC(=C(C)C)CC12 | 1919.8 | Semi standard non polar | 33892256 | (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one,1TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC2(C)CCC(=C(C)C)CC12 | 1780.5 | Standard non polar | 33892256 | (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one,1TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2(C)CCC(=C(C)C)CC12 | 2128.6 | Semi standard non polar | 33892256 | (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one,1TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2(C)CCC(=C(C)C)CC12 | 2020.3 | Standard non polar | 33892256 |
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Spectra |
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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 - (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ue9-3920000000-9383914ab8bf4fa3c406 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one 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 - (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one 10V, Positive-QTOF | splash10-014i-0390000000-20a1bed09b6def321588 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one 20V, Positive-QTOF | splash10-00or-3940000000-f49462afa57fe9b5efa6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one 40V, Positive-QTOF | splash10-0uyi-9500000000-8778315710a83ce8bf81 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one 10V, Negative-QTOF | splash10-014i-0090000000-5e22a986aa3600ec5837 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one 20V, Negative-QTOF | splash10-014i-0290000000-3b77b0a9a9f6f5945e42 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one 40V, Negative-QTOF | splash10-0f7c-4940000000-73efee3cfa3ed7a243a4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one 10V, Positive-QTOF | splash10-004i-0910000000-2cfaa35b412f7e1971e5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one 20V, Positive-QTOF | splash10-00o9-4920000000-a13e47310b2ad10679c1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one 40V, Positive-QTOF | splash10-00ou-9400000000-f0454235706fc7c42bf3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one 10V, Negative-QTOF | splash10-014i-0090000000-868e2fb00a2cfbf6c529 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one 20V, Negative-QTOF | splash10-014i-0090000000-868e2fb00a2cfbf6c529 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one 40V, Negative-QTOF | splash10-014j-0960000000-328ddeff8f009b2ca414 | 2021-09-23 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB013706 |
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KNApSAcK ID | C00012755 |
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Chemspider ID | 35013840 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 101417159 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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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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