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 16:31:12 UTC |
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Update Date | 2021-09-23 16:31:12 UTC |
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HMDB ID | HMDB0302276 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | trans-p-Mentha-1(7),8-dien-2-ol |
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Description | Trans-p-mentha-1(7),8-dien-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. Trans-p-mentha-1(7),8-dien-2-ol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Trans-p-mentha-1(7),8-dien-2-ol can be found in wild celery, which makes trans-p-mentha-1(7),8-dien-2-ol a potential biomarker for the consumption of this food product. |
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Structure | [H][C@]1(O)C[C@]([H])(CCC1=C)C(C)=C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h9-11H,1,3-6H2,2H3/t9-,10-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C10H16O |
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Average Molecular Weight | 152.237 |
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Monoisotopic Molecular Weight | 152.120115135 |
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IUPAC Name | (1S,5S)-2-methylidene-5-(prop-1-en-2-yl)cyclohexan-1-ol |
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Traditional Name | (1S,5S)-2-methylidene-5-(prop-1-en-2-yl)cyclohexan-1-ol |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]1(O)C[C@]([H])(CCC1=C)C(C)=C |
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InChI Identifier | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h9-11H,1,3-6H2,2H3/t9-,10-/m0/s1 |
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InChI Key | PNVTXOFNJFHXOK-UWVGGRQHSA-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
- 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 | 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 - trans-p-Mentha-1(7),8-dien-2-ol 10V, Positive-QTOF | splash10-0f79-0900000000-442b26e08081df3fa5b7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Mentha-1(7),8-dien-2-ol 20V, Positive-QTOF | splash10-0f79-6900000000-5653625557b18bc92d4f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Mentha-1(7),8-dien-2-ol 40V, Positive-QTOF | splash10-100r-9100000000-fc8ca7849be90c729370 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Mentha-1(7),8-dien-2-ol 10V, Negative-QTOF | splash10-0udi-0900000000-888106e384dd13208c5c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Mentha-1(7),8-dien-2-ol 20V, Negative-QTOF | splash10-0udi-0900000000-99ff0708557c327947f6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Mentha-1(7),8-dien-2-ol 40V, Negative-QTOF | splash10-000l-7900000000-d024f501e35469182157 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Mentha-1(7),8-dien-2-ol 10V, Positive-QTOF | splash10-01oy-9600000000-8bea452dada4b0402cca | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Mentha-1(7),8-dien-2-ol 20V, Positive-QTOF | splash10-00nf-9100000000-20876405108eedf8dcf7 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Mentha-1(7),8-dien-2-ol 40V, Positive-QTOF | splash10-0006-9000000000-c4677e64733a20ed4bb6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Mentha-1(7),8-dien-2-ol 10V, Negative-QTOF | splash10-0udi-0900000000-c373c9eea3cebf186f53 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Mentha-1(7),8-dien-2-ol 20V, Negative-QTOF | splash10-0ue9-0900000000-5d328822628d4a11cd17 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Mentha-1(7),8-dien-2-ol 40V, Negative-QTOF | splash10-0159-6900000000-a46644dfeaa01da6171c | 2021-10-21 | Wishart Lab | View Spectrum |
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