Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:48 UTC |
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Update date | 2019-11-26 03:08:41 UTC |
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Primary ID | FDB013601 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | beta-Selinene |
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Description | beta-Selinene, also known as β-selinene, 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. Thus, beta-selinene is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on beta-Selinene. |
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CAS Number | 17066-67-0 |
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Structure | |
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Synonyms | Synonym | Source |
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7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene | ChEBI | b-Selinene | Generator | Β-selinene | Generator | (+)-beta-Selinene | HMDB | beta-Eudesmene | HMDB | Cyperene II | HMDB | Eudesma-4(14),11-diene | HMDB | Selina-4(10),11-diene | HMDB | Selina-4(14),11-diene | HMDB | (+)-β-Selinene | biospider | β-Eudesmene | biospider | β-Selinene | biospider |
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Predicted Properties | |
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Chemical Formula | C15H24 |
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IUPAC name | 4a-methyl-1-methylidene-7-(prop-1-en-2-yl)-decahydronaphthalene |
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InChI Identifier | InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3 |
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InChI Key | YOVSPTNQHMDJAG-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=C)C1CCC2(C)CCCC(=C)C2C1 |
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Average Molecular Weight | 204.3511 |
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Monoisotopic Molecular Weight | 204.187800768 |
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Classification |
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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
- 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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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 88.16%; H 11.84% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp6 121-122° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | [a]D +61 | DFC |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | beta-Selinene, non-derivatized, GC-MS Spectrum | splash10-052f-9600000000-77ccff44fcef614446d5 | Spectrum | GC-MS | beta-Selinene, non-derivatized, GC-MS Spectrum | splash10-052f-9600000000-77ccff44fcef614446d5 | Spectrum | Predicted GC-MS | beta-Selinene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0079-1900000000-c67c8796ac11163894bc | Spectrum | Predicted GC-MS | beta-Selinene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-1490000000-e2713a1bd0819104728f | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bti-3920000000-60cdd1952a5dc5fc4c41 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kr-6900000000-fd3bf19dfd43ab433ff7 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-c035df9bd3eb79c7f213 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0190000000-ecc3e96a472787791505 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-1910000000-c2b9a9f643ce1a3b09fa | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0950000000-657c37aa8da74dd44fb7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aei-4900000000-37262e542cc1219e82df | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00or-9200000000-07cb3c7e6c67c7838489 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0390000000-0705849c50c6382a4500 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 453018 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C09723 |
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Pubchem Compound ID | 519361 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 10443 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB34997 |
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CRC / DFC (Dictionary of Food Compounds) ID | JFB16-P:JFN78-R |
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EAFUS ID | Not Available |
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Dr. Duke ID | BETA-SELINENE|BETA-SELININE|(+)-SELINENE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00003186 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 17066-67-0 |
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GoodScent ID | rw1053721 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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Anti-malarial | 33281 | An agent that prevents or treats malaria, a disease caused by Plasmodium parasites. It works by targeting the parasite's life cycle, reducing symptoms and preventing transmission. Therapeutically, anti-malarials are used to treat and prevent malaria, as well as to manage related conditions such as babesiosis and toxoplasmosis. | DUKE | Anti plasmodial | 33281 | An agent that inhibits the growth of Plasmodium parasites, reducing malaria symptoms. Therapeutically, it's used to treat and prevent malaria, with key medical applications including prophylaxis and treatment of malaria infections. | DUKE | Perfumery | 48318 | The art of creating fragrances, playing a biological role in emotional and sensory stimulation. Therapeutically, perfumery has applications in aromatherapy, reducing stress and anxiety. Key medical uses include mood enhancement, pain management, and promoting relaxation, with certain scents exhibiting anti-anxiety and anti-depressant properties. | DUKE |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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herb |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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