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 21:35:18 UTC |
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Update Date | 2022-03-07 02:54:55 UTC |
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HMDB ID | HMDB0036447 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Guaioxide |
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Description | Guaioxide, also known as liguloxide, belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Guaioxide is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, guaioxide has been detected, but not quantified in, herbs and spices. This could make guaioxide a potential biomarker for the consumption of these foods. |
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Structure | CC1CCC2C(C)CCC3CC12OC3(C)C InChI=1S/C15H26O/c1-10-5-7-12-9-15(16-14(12,3)4)11(2)6-8-13(10)15/h10-13H,5-9H2,1-4H3 |
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Synonyms | Value | Source |
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Liguloxide | HMDB |
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Chemical Formula | C15H26O |
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Average Molecular Weight | 222.3663 |
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Monoisotopic Molecular Weight | 222.198365454 |
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IUPAC Name | 2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁵]dodecane |
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Traditional Name | 2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁵]dodecane |
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CAS Registry Number | 20149-50-2 |
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SMILES | CC1CCC2C(C)CCC3CC12OC3(C)C |
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InChI Identifier | InChI=1S/C15H26O/c1-10-5-7-12-9-15(16-14(12,3)4)11(2)6-8-13(10)15/h10-13H,5-9H2,1-4H3 |
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InChI Key | GXMJXGUEPXEOGR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Tetrahydrofurans |
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Sub Class | Not Available |
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Direct Parent | Tetrahydrofurans |
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Alternative Parents | |
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Substituents | - Tetrahydrofuran
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- 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 IndicesUnderivatized |
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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 - Guaioxide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0933-2910000000-4fd554c3291bdf3324c8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Guaioxide 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 - Guaioxide 10V, Negative-QTOF | splash10-00di-0090000000-d0d6326e64dda742b0e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaioxide 20V, Negative-QTOF | splash10-00di-0090000000-77662e9fb2e5b52eb395 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaioxide 40V, Negative-QTOF | splash10-0a6u-3930000000-2d5e3bbb0fe5200eef2e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaioxide 10V, Negative-QTOF | splash10-00di-0090000000-ab61d8a2af41e6ed2e49 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaioxide 20V, Negative-QTOF | splash10-00di-0090000000-ab61d8a2af41e6ed2e49 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaioxide 40V, Negative-QTOF | splash10-014i-0090000000-a050bdb2c1cc57a08a12 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaioxide 10V, Positive-QTOF | splash10-00di-0090000000-046b1e71c341e9706b90 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaioxide 20V, Positive-QTOF | splash10-00di-1890000000-773a81a0e4ef4455e2fd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaioxide 40V, Positive-QTOF | splash10-052f-9410000000-3fda021f6fd6e04c14d1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaioxide 10V, Positive-QTOF | splash10-00di-0090000000-e53c1eb3585d1d6c5666 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaioxide 20V, Positive-QTOF | splash10-00di-0190000000-4b4afeadfdd7f8ae4980 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaioxide 40V, Positive-QTOF | splash10-08ml-3930000000-e43fc46d929412b623dc | 2021-09-22 | Wishart Lab | View Spectrum |
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