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 04:55:37 UTC |
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Update Date | 2021-09-24 04:55:37 UTC |
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HMDB ID | HMDB0303825 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (+)-Dihydrocarveol |
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Description | (+)-dihydrocarveol, also known as (1s,2s,5s)-5-isopropenyl-2-methylcyclohexanol or (1s,2s,4s)-menth-8-en-2-ol, is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Thus, (+)-dihydrocarveol is considered to be an isoprenoid lipid molecule (+)-dihydrocarveol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (+)-dihydrocarveol can be found in caraway, which makes (+)-dihydrocarveol a potential biomarker for the consumption of this food product. |
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Structure | C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1 |
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Synonyms | Value | Source |
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(1S,2S,4S)-Dihydrocarveol | ChEBI | (1S,2S,5S)-5-Isopropenyl-2-methylcyclohexanol | ChEBI |
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Chemical Formula | C10H18O |
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Average Molecular Weight | 154.2493 |
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Monoisotopic Molecular Weight | 154.135765198 |
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IUPAC Name | (1S,2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol |
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Traditional Name | (+)-dihydrocarveol |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C |
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InChI Identifier | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1 |
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InChI Key | KRCZYMFUWVJCLI-GUBZILKMSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
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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 | Menthane monoterpenoids |
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Alternative Parents | |
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Substituents | - P-menthane monoterpenoid
- Monocyclic monoterpenoid
- Cyclohexanol
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Not Available | Not Available |
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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 - (+)-Dihydrocarveol 10V, Positive-QTOF | splash10-052r-0900000000-7b676ab54cc05e8d44b0 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Dihydrocarveol 20V, Positive-QTOF | splash10-052r-8900000000-13d5acfa690de20ed255 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Dihydrocarveol 40V, Positive-QTOF | splash10-0api-9100000000-c9874bc93cff7b280f75 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Dihydrocarveol 10V, Negative-QTOF | splash10-0udi-0900000000-af26a56b0fd5ca3397c1 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Dihydrocarveol 20V, Negative-QTOF | splash10-0udi-0900000000-6dacb294c92eb8874b29 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Dihydrocarveol 40V, Negative-QTOF | splash10-0kgc-7900000000-f66146eeae8242107253 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Dihydrocarveol 10V, Positive-QTOF | splash10-0532-9400000000-959ea8fcd37ca9a711e5 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Dihydrocarveol 20V, Positive-QTOF | splash10-00l5-9100000000-66dc6c3c3f3184c185af | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Dihydrocarveol 40V, Positive-QTOF | splash10-00kf-9000000000-09a8ec5e3424e50d627f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Dihydrocarveol 10V, Negative-QTOF | splash10-0udr-0900000000-6cb010728dc534ba406c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Dihydrocarveol 20V, Negative-QTOF | splash10-0udi-0900000000-318736dc4101f232fc4c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Dihydrocarveol 40V, Negative-QTOF | splash10-0udi-2900000000-9492df1cf75725527190 | 2021-10-21 | Wishart Lab | View Spectrum |
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