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 20:28:44 UTC |
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Update Date | 2021-09-23 20:28:45 UTC |
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HMDB ID | HMDB0302760 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | p-Menth-trans-2,8-dien-1-ol |
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Description | P-mentha-2,8-dien-1-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-2,8-dien-1-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). P-mentha-2,8-dien-1-ol can be found in a number of food items such as caraway, pepper (spice), lemon, and wild celery, which makes P-mentha-2,8-dien-1-ol a potential biomarker for the consumption of these food products. |
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Structure | InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3 |
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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 | 1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol |
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Traditional Name | 1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)C1CCC(C)(O)C=C1 |
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InChI Identifier | InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3 |
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InChI Key | MKPMHJQMNACGDI-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
- Tertiary 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 | 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available | Show more...
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Spectra |
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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-Menth-trans-2,8-dien-1-ol 10V, Positive-QTOF | splash10-0f79-0900000000-6e5429b970b50045594f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 20V, Positive-QTOF | splash10-0f79-5900000000-73d286d3392ad6eec010 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 40V, Positive-QTOF | splash10-0gb9-9200000000-55c6fe5f6141ae369840 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 10V, Negative-QTOF | splash10-0udi-0900000000-a931fddf6f76ffb52f18 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 20V, Negative-QTOF | splash10-0udi-0900000000-e7155fded3abd51b6ea0 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 40V, Negative-QTOF | splash10-0k9l-5900000000-f8457f95373cdd01f3e0 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 10V, Positive-QTOF | splash10-000m-8900000000-ca2176873451eccadaa1 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 20V, Positive-QTOF | splash10-002f-9000000000-08f9899643afc6dea2d5 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 40V, Positive-QTOF | splash10-0fvi-9000000000-dd4d2e99b68d0c5cb5a6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-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-Menth-trans-2,8-dien-1-ol 20V, Negative-QTOF | splash10-0ue9-1900000000-70633168765f61f178b0 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 40V, Negative-QTOF | splash10-014i-9300000000-51890339d15dded3c59d | 2021-10-21 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB006121 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 137093 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 155626 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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