Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 23:24:52 UTC |
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Update Date | 2021-09-23 23:24:52 UTC |
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HMDB ID | HMDB0303113 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | p-Mentha-1,5-dien-7-ol |
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Description | P-mentha-1,5-dien-7-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. P-mentha-1,5-dien-7-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). P-mentha-1,5-dien-7-ol can be found in ginger, which makes P-mentha-1,5-dien-7-ol a potential biomarker for the consumption of this food product. |
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Structure | InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-5,8,10-11H,6-7H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C10H16O |
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Average Molecular Weight | 152.2334 |
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Monoisotopic Molecular Weight | 152.120115134 |
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IUPAC Name | [4-(propan-2-yl)cyclohexa-1,5-dien-1-yl]methanol |
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Traditional Name | (4-isopropylcyclohexa-1,5-dien-1-yl)methanol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1CC=C(CO)C=C1 |
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InChI Identifier | InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-5,8,10-11H,6-7H2,1-2H3 |
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InChI Key | QPHLFYOPLZARDQ-UHFFFAOYSA-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
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | 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 - p-Mentha-1,5-dien-7-ol 10V, Positive-QTOF | splash10-0udr-1900000000-244388ec85cf47182379 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Mentha-1,5-dien-7-ol 20V, Positive-QTOF | splash10-000i-6900000000-8ae24dfe32a14d2c93d6 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Mentha-1,5-dien-7-ol 40V, Positive-QTOF | splash10-0gc0-9200000000-7800e1679b846b195dd4 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Mentha-1,5-dien-7-ol 10V, Negative-QTOF | splash10-0udi-0900000000-10fb70f15d4725982c33 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Mentha-1,5-dien-7-ol 20V, Negative-QTOF | splash10-0uk9-0900000000-f26b558557476c147505 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Mentha-1,5-dien-7-ol 40V, Negative-QTOF | splash10-00di-4900000000-9680e80b59a8303e56e2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Mentha-1,5-dien-7-ol 10V, Positive-QTOF | splash10-000f-9600000000-7a43d65ed2d74e2f4a9e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Mentha-1,5-dien-7-ol 20V, Positive-QTOF | splash10-0006-9200000000-2b5773333998b6187854 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Mentha-1,5-dien-7-ol 40V, Positive-QTOF | splash10-002f-9000000000-19a4ca335e8b4f8c4bb8 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Mentha-1,5-dien-7-ol 10V, Negative-QTOF | splash10-0udi-0900000000-c373c9eea3cebf186f53 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Mentha-1,5-dien-7-ol 20V, Negative-QTOF | splash10-001i-0900000000-8fa95dbd5fa627e933fa | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Mentha-1,5-dien-7-ol 40V, Negative-QTOF | splash10-0gdi-9100000000-156c5bc4b7ea8a704b02 | 2021-10-21 | Wishart Lab | View Spectrum |
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