Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:56:12 UTC |
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Update Date | 2022-03-07 02:56:13 UTC |
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HMDB ID | HMDB0039470 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol |
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Description | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol 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 a small amount of articles have been published on (1S,2S,4R,8R)-p-Menthane-1,2,9-triol. |
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Structure | InChI=1S/C10H20O3/c1-7(6-11)8-3-4-10(2,13)9(12)5-8/h7-9,11-13H,3-6H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C10H20O3 |
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Average Molecular Weight | 188.264 |
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Monoisotopic Molecular Weight | 188.141244506 |
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IUPAC Name | 4-(1-hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol |
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Traditional Name | 4-(1-hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol |
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CAS Registry Number | 378254-06-9 |
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SMILES | CC(CO)C1CCC(C)(O)C(O)C1 |
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InChI Identifier | InChI=1S/C10H20O3/c1-7(6-11)8-3-4-10(2,13)9(12)5-8/h7-9,11-13H,3-6H2,1-2H3 |
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InChI Key | JHIDFPUXRICDSW-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
- Cyclohexanol
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- 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 | |
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Role | |
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(1S,2S,4R,8R)-p-Menthane-1,2,9-triol | CC(CO)C1CCC(C)(O)C(O)C1 | 3012.6 | Standard polar | 33892256 | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol | CC(CO)C1CCC(C)(O)C(O)C1 | 1557.4 | Standard non polar | 33892256 | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol | CC(CO)C1CCC(C)(O)C(O)C1 | 1616.8 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(1S,2S,4R,8R)-p-Menthane-1,2,9-triol,1TMS,isomer #1 | CC(CO[Si](C)(C)C)C1CCC(C)(O)C(O)C1 | 1731.6 | Semi standard non polar | 33892256 | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol,1TMS,isomer #2 | CC(CO)C1CCC(C)(O[Si](C)(C)C)C(O)C1 | 1701.3 | Semi standard non polar | 33892256 | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol,1TMS,isomer #3 | CC(CO)C1CCC(C)(O)C(O[Si](C)(C)C)C1 | 1694.1 | Semi standard non polar | 33892256 | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol,2TMS,isomer #1 | CC(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O)C1 | 1728.0 | Semi standard non polar | 33892256 | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol,2TMS,isomer #2 | CC(CO[Si](C)(C)C)C1CCC(C)(O)C(O[Si](C)(C)C)C1 | 1708.6 | Semi standard non polar | 33892256 | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol,2TMS,isomer #3 | CC(CO)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1 | 1715.8 | Semi standard non polar | 33892256 | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol,3TMS,isomer #1 | CC(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1 | 1753.2 | Semi standard non polar | 33892256 | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol,1TBDMS,isomer #1 | CC(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(O)C1 | 1971.3 | Semi standard non polar | 33892256 | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol,1TBDMS,isomer #2 | CC(CO)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1 | 1938.2 | Semi standard non polar | 33892256 | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol,1TBDMS,isomer #3 | CC(CO)C1CCC(C)(O)C(O[Si](C)(C)C(C)(C)C)C1 | 1914.2 | Semi standard non polar | 33892256 | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol,2TBDMS,isomer #1 | CC(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1 | 2154.0 | Semi standard non polar | 33892256 | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol,2TBDMS,isomer #2 | CC(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(O[Si](C)(C)C(C)(C)C)C1 | 2141.6 | Semi standard non polar | 33892256 | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol,2TBDMS,isomer #3 | CC(CO)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1 | 2166.5 | Semi standard non polar | 33892256 | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol,3TBDMS,isomer #1 | CC(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1 | 2405.0 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (1S,2S,4R,8R)-p-Menthane-1,2,9-triol GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fr-8900000000-905803732102fc992412 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1S,2S,4R,8R)-p-Menthane-1,2,9-triol GC-MS (3 TMS) - 70eV, Positive | splash10-00g0-5429000000-6182706a19bd1d8a8946 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1S,2S,4R,8R)-p-Menthane-1,2,9-triol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4R,8R)-p-Menthane-1,2,9-triol 10V, Positive-QTOF | splash10-00dr-0900000000-697d8cb8e3bc48d873ab | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4R,8R)-p-Menthane-1,2,9-triol 20V, Positive-QTOF | splash10-0fk9-3900000000-9319ee637c0499372962 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4R,8R)-p-Menthane-1,2,9-triol 40V, Positive-QTOF | splash10-0zmj-9200000000-d1d087c1d24aa3185ddc | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4R,8R)-p-Menthane-1,2,9-triol 10V, Negative-QTOF | splash10-000i-0900000000-742215b1a3126f00c5c9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4R,8R)-p-Menthane-1,2,9-triol 20V, Negative-QTOF | splash10-00kr-0900000000-366b16839af4058e91ab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4R,8R)-p-Menthane-1,2,9-triol 40V, Negative-QTOF | splash10-0btl-3900000000-617662300ed0285e18e3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4R,8R)-p-Menthane-1,2,9-triol 10V, Negative-QTOF | splash10-0uy0-0900000000-506802743dd62bc33971 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4R,8R)-p-Menthane-1,2,9-triol 20V, Negative-QTOF | splash10-052r-0900000000-07440c23ed1bbc61b916 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4R,8R)-p-Menthane-1,2,9-triol 40V, Negative-QTOF | splash10-052r-2900000000-4e48b495551f2208748a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4R,8R)-p-Menthane-1,2,9-triol 10V, Positive-QTOF | splash10-0079-1900000000-22b1f9eecf3078c919aa | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4R,8R)-p-Menthane-1,2,9-triol 20V, Positive-QTOF | splash10-0zn9-9700000000-eee8453c6807dc9d22b5 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4R,8R)-p-Menthane-1,2,9-triol 40V, Positive-QTOF | splash10-052f-9000000000-1fc92b8d3f0c6954d8c0 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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