| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:12:01 UTC |
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| Update date | 2019-11-26 03:12:07 UTC |
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| Primary ID | FDB015730 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | beta-Betulenol |
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| Description | beta-Betulenol, also known as β-betulenol, 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 beta-Betulenol. |
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| CAS Number | 487-87-6 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C15H24O |
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| IUPAC name | [(4E)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-4-yl]methanol |
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| InChI Identifier | InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,13-14,16H,1,4-5,7-10H2,2-3H3/b12-6+ |
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| InChI Key | MGIQTXDHQJGPEZ-WUXMJOGZSA-N |
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| Isomeric SMILES | CC1(C)CC2C1CC\C(CO)=C/CCC2=C |
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| Average Molecular Weight | 220.3505 |
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| Monoisotopic Molecular Weight | 220.18271539 |
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| Classification |
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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 | - Caryophyllane sesquiterpenoid
- Sesquiterpenoid
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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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| Disposition | Route of exposure: Biological location: Source: |
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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 | |
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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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| Predicted GC-MS | beta-Betulenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-08fr-3910000000-8107e4b35387e37e32e6 | Spectrum | | Predicted GC-MS | beta-Betulenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0079-9180000000-bf2bcd16404c3e5ddd2c | Spectrum | | Predicted GC-MS | beta-Betulenol, 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 | splash10-0fk9-0190000000-2ca32c9266e752482e1a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-1790000000-209eef708ba8a9de30f5 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0k9j-5900000000-b9dd6976ba40bf28d287 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0190000000-724a626b6b5f3f185f69 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014r-0690000000-fed70dec04c670e96226 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0h2s-2910000000-0bb0a25cddeab82a5ba1 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0190000000-45c1bd47d837141ecf66 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02or-0950000000-372110fda56ff5bf1935 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ot-1900000000-d84390b13450ffb2c7ea | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-4af4c4ee1c4acef7e18b | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-bdc662250e2d23afb55d | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00y0-0940000000-4e8544d9fa6c75ea8521 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 4474649 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 5315299 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB36788 |
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| CRC / DFC (Dictionary of Food Compounds) ID | KGV54-N:KGV54-N |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | BETA-BETULENOL |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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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 | Not Available |
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| GoodScent ID | Not Available |
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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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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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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 | Not Available |
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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).
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