Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 02:18:19 UTC |
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Update Date | 2021-09-24 02:18:19 UTC |
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HMDB ID | HMDB0303492 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Cedrol |
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Description | Cedrol is a member of the class of compounds known as cedrane and isocedrane sesquiterpenoids. Cedrane and isocedrane sesquiterpenoids are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position. Cedrol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cedrol is a sweet, cedarwood, and dry tasting compound found in ginger, pepper (spice), and peppermint, which makes cedrol a potential biomarker for the consumption of these food products. Cedrol is a sesquiterpene alcohol found in the essential oil of conifers (cedar oil), especially in the genera Cupressus (cypress) and Juniperus (juniper). It has also been identified in Origanum onites, a plant related to oregano. Its main uses are in the chemistry of aroma compounds. It makes up about 19% of cedarwood oil Texas and 15.8% of cedarwood oil Virginia . |
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Structure | CC1CCC2C(C)(C)C3CC12CCC3(C)O InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H26O |
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Average Molecular Weight | 222.3663 |
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Monoisotopic Molecular Weight | 222.198365454 |
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IUPAC Name | 2,6,6,8-tetramethyltricyclo[5.3.1.0¹,⁵]undecan-8-ol |
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Traditional Name | cedrol |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC2C(C)(C)C3CC12CCC3(C)O |
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InChI Identifier | InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3 |
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InChI Key | SVURIXNDRWRAFU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position. |
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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 | Cedrane and isocedrane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Cedrane sesquiterpenoid
- Tertiary alcohol
- Cyclic alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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 | Not Available |
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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 | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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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 IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cedrol 10V, Positive-QTOF | splash10-0ab9-0190000000-9141a986c4e58ea55e32 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cedrol 20V, Positive-QTOF | splash10-0ab9-1490000000-c14da0a8cf89b9fecda1 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cedrol 40V, Positive-QTOF | splash10-05r9-5900000000-42e1ce50eb2ff2d9681e | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cedrol 10V, Negative-QTOF | splash10-00di-0090000000-637ffd3808a0545a35a7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cedrol 20V, Negative-QTOF | splash10-00di-0090000000-274f98e5bc208a2792bf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cedrol 40V, Negative-QTOF | splash10-0a4r-3960000000-e59fb455ab08ce6dc971 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cedrol 10V, Negative-QTOF | splash10-00di-0090000000-ab61d8a2af41e6ed2e49 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cedrol 20V, Negative-QTOF | splash10-00di-0090000000-ab61d8a2af41e6ed2e49 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cedrol 40V, Negative-QTOF | splash10-00xr-0090000000-256ce3a82567888b2aef | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cedrol 10V, Positive-QTOF | splash10-0ab9-0090000000-98928aea33af98752ac6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cedrol 20V, Positive-QTOF | splash10-05fr-0590000000-283a3a6ec099a378996f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cedrol 40V, Positive-QTOF | splash10-006x-9440000000-b0d7ed36e7a3cda04a87 | 2021-10-21 | Wishart Lab | View Spectrum |
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