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 17:55:44 UTC |
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Update Date | 2022-03-07 02:53:38 UTC |
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HMDB ID | HMDB0033215 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,8-Epoxy-p-menthan-4-ol glucoside |
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Description | 1,8-Epoxy-p-menthan-4-ol glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a significant number of articles have been published on 1,8-Epoxy-p-menthan-4-ol glucoside. |
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Structure | CC1(C)OC2(C)CCC1(CC2)OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O7/c1-14(2)16(6-4-15(3,23-14)5-7-16)22-13-12(20)11(19)10(18)9(8-17)21-13/h9-13,17-20H,4-8H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H28O7 |
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Average Molecular Weight | 332.3893 |
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Monoisotopic Molecular Weight | 332.18350325 |
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IUPAC Name | 2-(hydroxymethyl)-6-({1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}oxy)oxane-3,4,5-triol |
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Traditional Name | 2-(hydroxymethyl)-6-({1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}oxy)oxane-3,4,5-triol |
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CAS Registry Number | 219546-79-9 |
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SMILES | CC1(C)OC2(C)CCC1(CC2)OC1OC(CO)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C16H28O7/c1-14(2)16(6-4-15(3,23-14)5-7-16)22-13-12(20)11(19)10(18)9(8-17)21-13/h9-13,17-20H,4-8H2,1-3H3 |
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InChI Key | XFTUHHQPFOUYRF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. |
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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 | Terpene glycosides |
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Direct Parent | Terpene glycosides |
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Alternative Parents | |
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Substituents | - Terpene glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Bicyclic monoterpenoid
- P-menthane monoterpenoid
- Monoterpenoid
- Monosaccharide
- Oxane
- Secondary alcohol
- Acetal
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Organooxygen compound
- 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 | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1,8-Epoxy-p-menthan-4-ol glucoside,1TMS,isomer #1 | CC12CCC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)(CC1)C(C)(C)O2 | 2552.2 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,1TMS,isomer #2 | CC12CCC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)(CC1)C(C)(C)O2 | 2537.4 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,1TMS,isomer #3 | CC12CCC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)(CC1)C(C)(C)O2 | 2536.7 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,1TMS,isomer #4 | CC12CCC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)(CC1)C(C)(C)O2 | 2519.0 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,2TMS,isomer #1 | CC12CCC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)(CC1)C(C)(C)O2 | 2536.8 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,2TMS,isomer #2 | CC12CCC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)(CC1)C(C)(C)O2 | 2533.1 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,2TMS,isomer #3 | CC12CCC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)(CC1)C(C)(C)O2 | 2509.1 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,2TMS,isomer #4 | CC12CCC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)(CC1)C(C)(C)O2 | 2514.5 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,2TMS,isomer #5 | CC12CCC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)(CC1)C(C)(C)O2 | 2512.6 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,2TMS,isomer #6 | CC12CCC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)(CC1)C(C)(C)O2 | 2515.9 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,3TMS,isomer #1 | CC12CCC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)(CC1)C(C)(C)O2 | 2501.4 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,3TMS,isomer #2 | CC12CCC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)(CC1)C(C)(C)O2 | 2479.5 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,3TMS,isomer #3 | CC12CCC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)(CC1)C(C)(C)O2 | 2480.7 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,3TMS,isomer #4 | CC12CCC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)(CC1)C(C)(C)O2 | 2468.5 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,4TMS,isomer #1 | CC12CCC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)(CC1)C(C)(C)O2 | 2445.2 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,1TBDMS,isomer #1 | CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)(CC1)C(C)(C)O2 | 2793.6 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,1TBDMS,isomer #2 | CC12CCC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)(CC1)C(C)(C)O2 | 2786.0 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,1TBDMS,isomer #3 | CC12CCC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)(CC1)C(C)(C)O2 | 2785.7 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,1TBDMS,isomer #4 | CC12CCC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)(CC1)C(C)(C)O2 | 2766.7 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,2TBDMS,isomer #1 | CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)(CC1)C(C)(C)O2 | 3008.2 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,2TBDMS,isomer #2 | CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)(CC1)C(C)(C)O2 | 3011.1 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,2TBDMS,isomer #3 | CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)(CC1)C(C)(C)O2 | 2995.2 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,2TBDMS,isomer #4 | CC12CCC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)(CC1)C(C)(C)O2 | 3006.0 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,2TBDMS,isomer #5 | CC12CCC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)(CC1)C(C)(C)O2 | 3003.1 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,2TBDMS,isomer #6 | CC12CCC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)(CC1)C(C)(C)O2 | 3005.2 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,3TBDMS,isomer #1 | CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)(CC1)C(C)(C)O2 | 3218.4 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,3TBDMS,isomer #2 | CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)(CC1)C(C)(C)O2 | 3191.7 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,3TBDMS,isomer #3 | CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)(CC1)C(C)(C)O2 | 3194.5 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,3TBDMS,isomer #4 | CC12CCC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)(CC1)C(C)(C)O2 | 3207.8 | Semi standard non polar | 33892256 | 1,8-Epoxy-p-menthan-4-ol glucoside,4TBDMS,isomer #1 | CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)(CC1)C(C)(C)O2 | 3378.7 | 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 - 1,8-Epoxy-p-menthan-4-ol glucoside GC-MS (Non-derivatized) - 70eV, Positive | splash10-084r-9335000000-f715d0ceaad0a730b686 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,8-Epoxy-p-menthan-4-ol glucoside GC-MS (4 TMS) - 70eV, Positive | splash10-0a4i-1111139000-ac53931745b0f3819724 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,8-Epoxy-p-menthan-4-ol glucoside 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 - 1,8-Epoxy-p-menthan-4-ol glucoside 10V, Negative-QTOF | splash10-00lr-2918000000-98146f4523711350efe6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Epoxy-p-menthan-4-ol glucoside 20V, Negative-QTOF | splash10-014i-1901000000-e4da89102708d465cf70 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Epoxy-p-menthan-4-ol glucoside 40V, Negative-QTOF | splash10-0uxr-3900000000-134f2877105870dfcd89 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Epoxy-p-menthan-4-ol glucoside 10V, Negative-QTOF | splash10-001i-0109000000-facd60ef3b6bbc34eeeb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Epoxy-p-menthan-4-ol glucoside 20V, Negative-QTOF | splash10-001i-1519000000-35961545f137e141f3e0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Epoxy-p-menthan-4-ol glucoside 40V, Negative-QTOF | splash10-014i-1900000000-ce3262876ebe951ee4ce | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Epoxy-p-menthan-4-ol glucoside 10V, Positive-QTOF | splash10-00e9-0905000000-41caa84d6d1b96facec4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Epoxy-p-menthan-4-ol glucoside 20V, Positive-QTOF | splash10-00di-0900000000-947cee01f4a07c0068ea | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Epoxy-p-menthan-4-ol glucoside 40V, Positive-QTOF | splash10-0uk9-1900000000-178c089e4e822fb918a6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Epoxy-p-menthan-4-ol glucoside 10V, Positive-QTOF | splash10-00e9-0905000000-b4110d36609174ade75f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Epoxy-p-menthan-4-ol glucoside 20V, Positive-QTOF | splash10-0uk9-0900000000-c88e65704cc1af7706c3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,8-Epoxy-p-menthan-4-ol glucoside 40V, Positive-QTOF | splash10-0a59-1900000000-d459d20fcd1299d6f8df | 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) | 2021-09-25 | 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 |
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