| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:13:05 UTC |
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| Update date | 2019-11-26 03:14:51 UTC |
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| Primary ID | FDB017436 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | alpha-Bisabolol oxide B |
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| Description | alpha-Bisabolol oxide B, also known as α-bisabolol oxide b, belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. alpha-Bisabolol oxide B has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), german camomiles (Matricaria recutita), fats and oils, herbs and spices, and red tea. This could make alpha-bisabolol oxide b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on alpha-Bisabolol oxide B. |
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| CAS Number | 26184-88-3 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C15H26O2 |
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| IUPAC name | 2-[5-methyl-5-(4-methylcyclohex-3-en-1-yl)oxolan-2-yl]propan-2-ol |
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| InChI Identifier | InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5,12-13,16H,6-10H2,1-4H3 |
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| InChI Key | RKBAYVATPNYHLW-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=CCC(CC1)C1(C)CCC(O1)C(C)(C)O |
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| Average Molecular Weight | 238.3657 |
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| Monoisotopic Molecular Weight | 238.193280076 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Tetrahydrofurans |
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| Sub Class | Not Available |
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| Direct Parent | Tetrahydrofurans |
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| Alternative Parents | |
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| Substituents | - Tetrahydrofuran
- Tertiary alcohol
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Disposition | Route of exposure: Biological location: Source: |
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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 | alpha-Bisabolol oxide B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-9310000000-a7fd0f32874a6a85c656 | Spectrum | | Predicted GC-MS | alpha-Bisabolol oxide B, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001j-9840000000-774a13c3b6a9f2348b81 | Spectrum | | Predicted GC-MS | alpha-Bisabolol oxide B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | alpha-Bisabolol oxide B, 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 | splash10-000i-1390000000-112c4ece87eb8afc0bd5 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0080-9750000000-1a037008e381a275741d | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pb9-9500000000-9b22ad75939e4392d354 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0190000000-5bbd104dc57a44a6ae90 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1490000000-aaeb6ce808315d748691 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uds-4910000000-09872c033cc368c100c7 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1590000000-4ae32f9b1bb6d3128f57 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01bi-5920000000-b435a4101bd181e31862 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05ox-9000000000-84b1fef4ae8a7c7702be | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-e665f494a7390ebf108d | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0490000000-a286a4afcd3e92118fe8 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00y0-1920000000-8a873b56f3c9813be9dc | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 104826 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C16774 |
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| Pubchem Compound ID | 117301 |
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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 | HMDB38197 |
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| CRC / DFC (Dictionary of Food Compounds) ID | KXQ91-M:KXQ91-M |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | ALPHA-BISABOLOL-OXIDE-B |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00011652 |
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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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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