Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 20:44:16 UTC |
---|
Update Date | 2022-03-07 02:54:36 UTC |
---|
HMDB ID | HMDB0035723 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | (1R,2S,3S,4R)-p-Menthane-2,3-diol |
---|
Description | (1R,2S,3S,4R)-p-Menthane-2,3-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 a small amount of articles have been published on (1R,2S,3S,4R)-p-Menthane-2,3-diol. |
---|
Structure | InChI=1S/C10H20O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-12H,4-5H2,1-3H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C10H20O2 |
---|
Average Molecular Weight | 172.2646 |
---|
Monoisotopic Molecular Weight | 172.146329884 |
---|
IUPAC Name | 3-methyl-6-(propan-2-yl)cyclohexane-1,2-diol |
---|
Traditional Name | 3-isopropyl-6-methylcyclohexane-1,2-diol |
---|
CAS Registry Number | 51745-21-2 |
---|
SMILES | CC(C)C1CCC(C)C(O)C1O |
---|
InChI Identifier | InChI=1S/C10H20O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-12H,4-5H2,1-3H3 |
---|
InChI Key | WQFGPARDTSBVLU-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Monoterpenoids |
---|
Direct Parent | Menthane monoterpenoids |
---|
Alternative Parents | |
---|
Substituents | - P-menthane monoterpenoid
- Monocyclic monoterpenoid
- Cyclohexanol
- Cyclic alcohol
- Secondary alcohol
- 1,2-diol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
|
---|
Molecular Framework | Aliphatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
---|
(1R,2S,3S,4R)-p-Menthane-2,3-diol | CC(C)C1CCC(C)C(O)C1O | 2283.8 | Standard polar | 33892256 | (1R,2S,3S,4R)-p-Menthane-2,3-diol | CC(C)C1CCC(C)C(O)C1O | 1269.5 | Standard non polar | 33892256 | (1R,2S,3S,4R)-p-Menthane-2,3-diol | CC(C)C1CCC(C)C(O)C1O | 1371.8 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
(1R,2S,3S,4R)-p-Menthane-2,3-diol,1TMS,isomer #1 | CC(C)C1CCC(C)C(O[Si](C)(C)C)C1O | 1409.0 | Semi standard non polar | 33892256 | (1R,2S,3S,4R)-p-Menthane-2,3-diol,1TMS,isomer #2 | CC(C)C1CCC(C)C(O)C1O[Si](C)(C)C | 1410.9 | Semi standard non polar | 33892256 | (1R,2S,3S,4R)-p-Menthane-2,3-diol,2TMS,isomer #1 | CC(C)C1CCC(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 1497.5 | Semi standard non polar | 33892256 | (1R,2S,3S,4R)-p-Menthane-2,3-diol,1TBDMS,isomer #1 | CC(C)C1CCC(C)C(O[Si](C)(C)C(C)(C)C)C1O | 1630.5 | Semi standard non polar | 33892256 | (1R,2S,3S,4R)-p-Menthane-2,3-diol,1TBDMS,isomer #2 | CC(C)C1CCC(C)C(O)C1O[Si](C)(C)C(C)(C)C | 1621.3 | Semi standard non polar | 33892256 | (1R,2S,3S,4R)-p-Menthane-2,3-diol,2TBDMS,isomer #1 | CC(C)C1CCC(C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 1916.5 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2S,3S,4R)-p-Menthane-2,3-diol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-9600000000-20d08a1b754066a02c36 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2S,3S,4R)-p-Menthane-2,3-diol GC-MS (2 TMS) - 70eV, Positive | splash10-0uml-9453000000-1b73bad76d57c6a7bb49 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2S,3S,4R)-p-Menthane-2,3-diol 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 |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2S,3S,4R)-p-Menthane-2,3-diol 10V, Positive-QTOF | splash10-00di-0900000000-06f3a7a46be6c21b12b5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2S,3S,4R)-p-Menthane-2,3-diol 20V, Positive-QTOF | splash10-05fr-4900000000-fec1aa97b2de6ee1215f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2S,3S,4R)-p-Menthane-2,3-diol 40V, Positive-QTOF | splash10-0aor-9100000000-8f9f0f388b5122a4dc5d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2S,3S,4R)-p-Menthane-2,3-diol 10V, Negative-QTOF | splash10-00di-0900000000-21e799700999988cff4d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2S,3S,4R)-p-Menthane-2,3-diol 20V, Negative-QTOF | splash10-00di-1900000000-50d96de8535bba7934fc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2S,3S,4R)-p-Menthane-2,3-diol 40V, Negative-QTOF | splash10-0c00-5900000000-4e16afe1e6f76a78d45e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2S,3S,4R)-p-Menthane-2,3-diol 10V, Positive-QTOF | splash10-074i-0900000000-e2706c5fc9a7ede8b9c9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2S,3S,4R)-p-Menthane-2,3-diol 20V, Positive-QTOF | splash10-0a4u-9600000000-6847ad99c6c9c48e960f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2S,3S,4R)-p-Menthane-2,3-diol 40V, Positive-QTOF | splash10-052f-9000000000-f57c72db5b04ed3337da | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2S,3S,4R)-p-Menthane-2,3-diol 10V, Negative-QTOF | splash10-00di-0900000000-a8e0408c1222d2a73ed7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2S,3S,4R)-p-Menthane-2,3-diol 20V, Negative-QTOF | splash10-00di-0900000000-a558e04a05386d569b98 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R,2S,3S,4R)-p-Menthane-2,3-diol 40V, Negative-QTOF | splash10-014i-1900000000-ac7a0566bae5c1224839 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|