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 16:18:14 UTC |
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Update Date | 2021-09-23 16:18:14 UTC |
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HMDB ID | HMDB0302248 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (E)-8(9)-p-Menthen-1,2-diol |
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Description | (1R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol 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. Based on a literature review very few articles have been published on (1R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol. |
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Structure | CC(=C)[C@H]1CC[C@@](C)(O)C(O)C1 InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9?,10+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C10H18O2 |
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Average Molecular Weight | 170.2487 |
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Monoisotopic Molecular Weight | 170.13067982 |
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IUPAC Name | (1R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol |
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Traditional Name | (1R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)[C@H]1CC[C@@](C)(O)C(O)C1 |
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InChI Identifier | InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9?,10+/m0/s1 |
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InChI Key | WKZWTZTZWGWEGE-DJBFQZMMSA-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
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- 1,2-diol
- 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 - (E)-8(9)-p-Menthen-1,2-diol 10V, Positive-QTOF | splash10-00di-0900000000-e36d66ff68de74ed77ca | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 20V, Positive-QTOF | splash10-0fk9-3900000000-7182fbe31afa52740a25 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 40V, Positive-QTOF | splash10-0lea-9100000000-151dcc92f673bd69d8b1 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 10V, Negative-QTOF | splash10-014i-0900000000-e8c9bbfc6b520b4b26a2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 20V, Negative-QTOF | splash10-014i-0900000000-d71c81abd032e02e02f8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 40V, Negative-QTOF | splash10-0udi-7900000000-590fa6ceb6ba2b15002c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 10V, Positive-QTOF | splash10-03mi-1900000000-278cfefd3631ef51abd3 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 20V, Positive-QTOF | splash10-001i-9200000000-77819d6cdd10a633ab8c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 40V, Positive-QTOF | splash10-0159-9000000000-ab5615882fa120455a88 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 10V, Negative-QTOF | splash10-014i-0900000000-87cc7895ef9cfe977008 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 20V, Negative-QTOF | splash10-014i-1900000000-e9f22e1ba1dab0d5fd21 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 40V, Negative-QTOF | splash10-0gc0-4900000000-c75a90ac7e81c37fb026 | 2021-10-21 | Wishart Lab | View Spectrum |
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