Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:45 UTC |
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Update date | 2019-11-26 03:08:32 UTC |
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Primary ID | FDB013516 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4(10)-Thujene |
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Description | 4(10)-thujene, also known as sabinen or 1-isopropyl-4-methylenebicyclo[3.1.0]hexane, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. 4(10)-thujene is a citrus, pepper, and pine tasting compound and can be found in a number of food items such as sweet orange, green bell pepper, pot marjoram, and parsley, which makes 4(10)-thujene a potential biomarker for the consumption of these food products. |
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CAS Number | 3387-41-5 |
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Structure | |
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Synonyms | Synonym | Source |
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1-Isopropyl-4-methylenebicyclo[3.1.0]hexane | ChEBI | 4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane | ChEBI | Sabinen | ChEBI | 4(10)-Thujene | ChEBI | Sabinene, (1R)-isomer | MeSH | 4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane, 9CI | db_source | 4-Thujene | biospider | Bicyclo[3.1.0]hexane, 4-methylene-1-(1-methylethyl)- | biospider | Sabinene | db_source | Thuj-4(10)-ene | biospider |
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Predicted Properties | |
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Chemical Formula | C10H16 |
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IUPAC name | 4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane |
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InChI Identifier | InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3 |
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InChI Key | NDVASEGYNIMXJL-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C12CC1C(=C)CC2 |
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Average Molecular Weight | 136.234 |
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Monoisotopic Molecular Weight | 136.125200512 |
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Classification |
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Description | Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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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 | Monoterpenoids |
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Direct Parent | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Bicyclic monoterpenoid
- Thujane monoterpenoid
- 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 | 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 | Not Available | |
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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 | Not Available | |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0006-9000000000-f88c590d488604fbcba5 | 2015-03-01 | View Spectrum | GC-MS | 4(10)-Thujene, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-55351dc95e5f2bcbf61f | Spectrum | Predicted GC-MS | 4(10)-Thujene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9300000000-43ee0b8daa63f9fb31f9 | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-0079-3900000000-4d780c785876091136c4 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-00kf-9100000000-7f309ac992161e31f610 | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1900000000-3136e5a49973e2d4b9b9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-5900000000-ae57d4f53c8a796d6183 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a7i-9100000000-638e2949ce61df63a67f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-360eebc69f988d8437b9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-f19e62bab67672d01172 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014r-5900000000-3caad63de3717d5084eb | 2016-08-03 | View Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C16777 |
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Pubchem Compound ID | 18818 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 50027 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | JDV98-X:JDV98-X |
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EAFUS ID | Not Available |
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Dr. Duke ID | SABINENE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00031258 |
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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 | 3387-41-5 |
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GoodScent ID | rw1056021 |
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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 bacterial | 33282 | An agent that inhibits the growth of or destroys bacteria, playing a crucial role in preventing and treating infections. Therapeutically, it is used to combat bacterial infections, with key medical applications including treating pneumonia, tuberculosis, and skin infections, as well as preventing surgical site infections and sepsis. | DUKE | Anti helicobacter | 33282 | An agent that targets and eradicates Helicobacter pylori bacteria, reducing inflammation and preventing ulcers. Therapeutically, it's used to treat gastrointestinal disorders, such as peptic ulcers and gastritis, and to prevent gastric cancer. | DUKE | Anti septic | 33281 | An agent that prevents or reduces the growth of microorganisms, such as bacteria, fungi, or viruses, to promote wound healing and prevent infection. Therapeutically, anti septics are used to treat minor cuts, scrapes, and burns, and are commonly applied topically to reduce the risk of infection and promote tissue repair. Key medical uses include wound care, surgical site preparation, and skin infection management. | DUKE | Anti ulcer | 49201 | An agent that reduces stomach acid and protects the mucous lining, preventing ulcer formation. It is used to treat conditions like gastroesophageal reflux disease (GERD), peptic ulcers, and Zollinger-Ellison syndrome, promoting healing and relieving symptoms. | 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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pepper |
- 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
| turpentine |
- 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
| wood |
- 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
| woody |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| terpene |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| citrus |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| pine |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| spice |
- 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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