Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-12 03:16:08 UTC |
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Update Date | 2022-03-07 02:57:04 UTC |
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HMDB ID | HMDB0041576 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | beta-Cadinene |
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Description | beta-Cadinene, also known as β-cadinene or cadina-3,9-diene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, beta-cadinene is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on beta-Cadinene. |
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Structure | [H][C@@]12CC(C)=CC[C@@]1([H])C(C)=CC[C@H]2C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1 |
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Synonyms | Value | Source |
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(-)-beta-Cadinene | ChEBI | (1S,4AR,8as)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalene | ChEBI | (-)-b-Cadinene | Generator | (-)-Β-cadinene | Generator | b-Cadinene | Generator | Β-cadinene | Generator | Cadina-3,9-diene | HMDB | beta-Cadinene | PhytoBank |
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Chemical Formula | C15H24 |
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Average Molecular Weight | 204.357 |
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Monoisotopic Molecular Weight | 204.187800773 |
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IUPAC Name | (1S,4aR,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalene |
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Traditional Name | β-cadinene |
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CAS Registry Number | 523-47-7 |
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SMILES | [H][C@@]12CC(C)=CC[C@@]1([H])C(C)=CC[C@H]2C(C)C |
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InChI Identifier | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1 |
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InChI Key | USDOQCCMRDNVAH-KKUMJFAQSA-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
- Cadinane sesquiterpenoid
- Branched unsaturated hydrocarbon
- Polycyclic hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | |
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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 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 - beta-Cadinene GC-MS (Non-derivatized) - 70eV, Positive | splash10-01p5-2900000000-4d5491e5af4c4c9d7c81 | 2017-07-27 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - beta-Cadinene 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 - beta-Cadinene 10V, Positive-QTOF | splash10-0a4i-0490000000-f3e9313acf2a5a6e638d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Cadinene 20V, Positive-QTOF | splash10-0bta-2920000000-2320a8c0e8e3cc20feb0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Cadinene 40V, Positive-QTOF | splash10-0hft-6900000000-062d82be199f9c07a367 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Cadinene 10V, Negative-QTOF | splash10-0udi-0090000000-2c68344a511c9ba93850 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Cadinene 20V, Negative-QTOF | splash10-0udi-0190000000-4f25d00095cc2456d21c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Cadinene 40V, Negative-QTOF | splash10-0gw1-1910000000-0bbe1ea0ea1ef27fa50a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Cadinene 10V, Negative-QTOF | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Cadinene 20V, Negative-QTOF | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Cadinene 40V, Negative-QTOF | splash10-0udi-0090000000-0b1ac00c3b3c6c0a73b9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Cadinene 10V, Positive-QTOF | splash10-0a4i-1980000000-c9f96acadbae065eda86 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Cadinene 20V, Positive-QTOF | splash10-052e-8920000000-1fb23d4c83f2fbdc75ee | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Cadinene 40V, Positive-QTOF | splash10-0007-9200000000-c152cc9344f842b3e8bb | 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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