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 01:26:05 UTC |
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Update Date | 2022-03-07 02:56:23 UTC |
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HMDB ID | HMDB0039893 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (1R,2R,4S)-p-Menthane-1,2,8-triol |
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Description | (1R,2R,4S)-p-Menthane-1,2,8-triol, also known as HPMCD compound, 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 (1R,2R,4S)-p-Menthane-1,2,8-triol. |
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Structure | CC(C)(O)C1CCC(C)(O)C(O)C1 InChI=1S/C10H20O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h7-8,11-13H,4-6H2,1-3H3 |
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Synonyms | Value | Source |
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HPMCD Compound | HMDB |
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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-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol |
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Traditional Name | 4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol |
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CAS Registry Number | 103665-38-9 |
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SMILES | CC(C)(O)C1CCC(C)(O)C(O)C1 |
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InChI Identifier | InChI=1S/C10H20O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h7-8,11-13H,4-6H2,1-3H3 |
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InChI Key | KANCZQSRUGHECB-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
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 134 - 135 °C | 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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(1R,2R,4S)-p-Menthane-1,2,8-triol | CC(C)(O)C1CCC(C)(O)C(O)C1 | 2679.2 | Standard polar | 33892256 | (1R,2R,4S)-p-Menthane-1,2,8-triol | CC(C)(O)C1CCC(C)(O)C(O)C1 | 1449.2 | Standard non polar | 33892256 | (1R,2R,4S)-p-Menthane-1,2,8-triol | CC(C)(O)C1CCC(C)(O)C(O)C1 | 1496.0 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(1R,2R,4S)-p-Menthane-1,2,8-triol,1TMS,isomer #1 | CC1(O)CCC(C(C)(C)O[Si](C)(C)C)CC1O | 1690.6 | Semi standard non polar | 33892256 | (1R,2R,4S)-p-Menthane-1,2,8-triol,1TMS,isomer #2 | CC(C)(O)C1CCC(C)(O[Si](C)(C)C)C(O)C1 | 1649.8 | Semi standard non polar | 33892256 | (1R,2R,4S)-p-Menthane-1,2,8-triol,1TMS,isomer #3 | CC(C)(O)C1CCC(C)(O)C(O[Si](C)(C)C)C1 | 1625.3 | Semi standard non polar | 33892256 | (1R,2R,4S)-p-Menthane-1,2,8-triol,2TMS,isomer #1 | CC(C)(O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O)C1 | 1686.2 | Semi standard non polar | 33892256 | (1R,2R,4S)-p-Menthane-1,2,8-triol,2TMS,isomer #2 | CC1(O)CCC(C(C)(C)O[Si](C)(C)C)CC1O[Si](C)(C)C | 1652.6 | Semi standard non polar | 33892256 | (1R,2R,4S)-p-Menthane-1,2,8-triol,2TMS,isomer #3 | CC(C)(O)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1 | 1625.6 | Semi standard non polar | 33892256 | (1R,2R,4S)-p-Menthane-1,2,8-triol,3TMS,isomer #1 | CC(C)(O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1 | 1705.0 | Semi standard non polar | 33892256 | (1R,2R,4S)-p-Menthane-1,2,8-triol,1TBDMS,isomer #1 | CC1(O)CCC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC1O | 1944.5 | Semi standard non polar | 33892256 | (1R,2R,4S)-p-Menthane-1,2,8-triol,1TBDMS,isomer #2 | CC(C)(O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1 | 1865.6 | Semi standard non polar | 33892256 | (1R,2R,4S)-p-Menthane-1,2,8-triol,1TBDMS,isomer #3 | CC(C)(O)C1CCC(C)(O)C(O[Si](C)(C)C(C)(C)C)C1 | 1837.0 | Semi standard non polar | 33892256 | (1R,2R,4S)-p-Menthane-1,2,8-triol,2TBDMS,isomer #1 | CC(C)(O[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1 | 2116.6 | Semi standard non polar | 33892256 | (1R,2R,4S)-p-Menthane-1,2,8-triol,2TBDMS,isomer #2 | CC1(O)CCC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C | 2085.8 | Semi standard non polar | 33892256 | (1R,2R,4S)-p-Menthane-1,2,8-triol,2TBDMS,isomer #3 | CC(C)(O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1 | 2080.8 | Semi standard non polar | 33892256 | (1R,2R,4S)-p-Menthane-1,2,8-triol,3TBDMS,isomer #1 | CC(C)(O[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 | 2350.3 | 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 - (1R,2R,4S)-p-Menthane-1,2,8-triol GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fr-9600000000-2ce1b078380d9b2a5bc9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol GC-MS (3 TMS) - 70eV, Positive | splash10-009i-6429000000-a8c066bb768024a733a8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-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 - (1R,2R,4S)-p-Menthane-1,2,8-triol 10V, Positive-QTOF | splash10-00dr-0900000000-ec50b0e25ffaa802553c | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 20V, Positive-QTOF | splash10-0h99-1900000000-4b5e96b2e56ce8352aeb | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 40V, Positive-QTOF | splash10-0zfs-9400000000-b280bdb315828d797ed4 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 10V, Negative-QTOF | splash10-000i-0900000000-87e704860ec1a9a6624b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 20V, Negative-QTOF | splash10-00kr-0900000000-e581d4768e5ce1dc889a | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 40V, Negative-QTOF | splash10-03mi-4900000000-3cc8c0d6f2552b7017e8 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 10V, Negative-QTOF | splash10-000i-0900000000-122749e16f56c35dc853 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 20V, Negative-QTOF | splash10-000i-0900000000-a4412da68b513ca4c05d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 40V, Negative-QTOF | splash10-0f79-1900000000-dc250c81afc3c30e11bd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 10V, Positive-QTOF | splash10-0uk9-0900000000-9e7b3c3aedb2c2cde3ac | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 20V, Positive-QTOF | splash10-11ba-9700000000-c78299ea1f62380a8584 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 40V, Positive-QTOF | splash10-0536-9000000000-5ef630b73a494fafaba8 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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