Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:53:13 UTC |
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Update Date | 2022-03-07 02:53:33 UTC |
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HMDB ID | HMDB0033010 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol |
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Description | (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol has been detected, but not quantified in, herbs and spices. This could make (1S,2S,4S,5R)-1,8-epoxy-p-menthane-2,5-diol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol. |
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Structure | InChI=1S/C10H18O3/c1-9(2)6-4-8(12)10(3,13-9)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C10H18O3 |
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Average Molecular Weight | 186.2481 |
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Monoisotopic Molecular Weight | 186.125594442 |
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IUPAC Name | 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,7-diol |
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Traditional Name | 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,7-diol |
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CAS Registry Number | 219546-83-5 |
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SMILES | CC1(C)OC2(C)CC(O)C1CC2O |
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InChI Identifier | InChI=1S/C10H18O3/c1-9(2)6-4-8(12)10(3,13-9)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3 |
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InChI Key | RLNNVCTYJJOQLN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxanes |
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Sub Class | Not Available |
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Direct Parent | Oxanes |
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Alternative Parents | |
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Substituents | - Oxane
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | |
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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,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol | CC1(C)OC2(C)CC(O)C1CC2O | 2499.6 | Standard polar | 33892256 | (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol | CC1(C)OC2(C)CC(O)C1CC2O | 1389.7 | Standard non polar | 33892256 | (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol | CC1(C)OC2(C)CC(O)C1CC2O | 1429.5 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol,1TMS,isomer #1 | CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2O | 1496.5 | Semi standard non polar | 33892256 | (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol,1TMS,isomer #2 | CC1(C)OC2(C)CC(O)C1CC2O[Si](C)(C)C | 1529.7 | Semi standard non polar | 33892256 | (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol,2TMS,isomer #1 | CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2O[Si](C)(C)C | 1532.2 | Semi standard non polar | 33892256 | (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol,1TBDMS,isomer #1 | CC1(C)OC2(C)CC(O[Si](C)(C)C(C)(C)C)C1CC2O | 1762.1 | Semi standard non polar | 33892256 | (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol,1TBDMS,isomer #2 | CC1(C)OC2(C)CC(O)C1CC2O[Si](C)(C)C(C)(C)C | 1795.6 | Semi standard non polar | 33892256 | (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol,2TBDMS,isomer #1 | CC1(C)OC2(C)CC(O[Si](C)(C)C(C)(C)C)C1CC2O[Si](C)(C)C(C)(C)C | 2045.6 | 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,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kf-6900000000-e5c2b150139fa6229e86 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol GC-MS (2 TMS) - 70eV, Positive | splash10-01bl-9333000000-a0ed27dd84d31a0c06a8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol 10V, Positive-QTOF | splash10-014r-0900000000-d9f896d91bb270f70af4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol 20V, Positive-QTOF | splash10-014r-0900000000-e41365919db9cdf5e006 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol 40V, Positive-QTOF | splash10-0udi-0900000000-b331f30c45c617571891 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol 10V, Negative-QTOF | splash10-000i-0900000000-02cafb42aed1a7964527 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol 20V, Negative-QTOF | splash10-00kr-0900000000-a235f5a18295f001a6d3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol 40V, Negative-QTOF | splash10-014i-0900000000-421a3f4465e2619725d2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol 10V, Negative-QTOF | splash10-000i-0900000000-822190e00cd01cf01d8e | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol 20V, Negative-QTOF | splash10-000i-0900000000-822190e00cd01cf01d8e | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol 40V, Negative-QTOF | splash10-000i-0900000000-822190e00cd01cf01d8e | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol 10V, Positive-QTOF | splash10-000i-0900000000-b483467098b9f2213784 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol 20V, Positive-QTOF | splash10-000i-0900000000-c6e8bb484b84811a032c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol 40V, Positive-QTOF | splash10-000i-0900000000-5c55ae5c28c7ec0fb433 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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