Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 20:20:53 UTC |
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Update Date | 2021-09-23 20:20:54 UTC |
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HMDB ID | HMDB0302747 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (+)-1,2-Epoxyneomenthyl acetate |
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Description | (+)-1,2-epoxyneomenthyl acetate is a member of the class of compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms (+)-1,2-epoxyneomenthyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (+)-1,2-epoxyneomenthyl acetate can be found in cornmint, which makes (+)-1,2-epoxyneomenthyl acetate a potential biomarker for the consumption of this food product. |
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Structure | CC(C)[C@@H]1CC[C@]2(C)OC2[C@@H]1OC(C)=O InChI=1S/C12H20O3/c1-7(2)9-5-6-12(4)11(15-12)10(9)14-8(3)13/h7,9-11H,5-6H2,1-4H3/t9-,10+,11?,12-/m0/s1 |
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Synonyms | Value | Source |
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(2R,3S,6S)-6-Methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl acetic acid | Generator | (+)-1,2-Epoxyneomenthyl acetic acid | Generator |
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Chemical Formula | C12H20O3 |
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Average Molecular Weight | 212.2854 |
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Monoisotopic Molecular Weight | 212.141244506 |
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IUPAC Name | (2R,3S,6S)-6-methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl acetate |
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Traditional Name | (2R,3S,6S)-3-isopropyl-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@@H]1CC[C@]2(C)OC2[C@@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C12H20O3/c1-7(2)9-5-6-12(4)11(15-12)10(9)14-8(3)13/h7,9-11H,5-6H2,1-4H3/t9-,10+,11?,12-/m0/s1 |
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InChI Key | SSOQZEPUQWJEIF-MBYGNEARSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxepanes |
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Sub Class | Not Available |
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Direct Parent | Oxepanes |
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Alternative Parents | |
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Substituents | - Oxepane
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | Not Available |
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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 IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 10V, Positive-QTOF | splash10-03di-1970000000-e6f30fb3635a55784461 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 20V, Positive-QTOF | splash10-00di-5910000000-74a7e3c014c50041c6cf | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 40V, Positive-QTOF | splash10-0a4i-9100000000-b151d1814cd7797c5a9d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 10V, Negative-QTOF | splash10-03di-3690000000-a30945d7133cf95e32c5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 20V, Negative-QTOF | splash10-07vi-3920000000-f16acc0c40917cb2a7b1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 40V, Negative-QTOF | splash10-0a4i-9500000000-51bbee886b8a5268ba93 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 10V, Positive-QTOF | splash10-0ik9-2940000000-4a3e0f2d6bc80197750a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 20V, Positive-QTOF | splash10-00kr-9200000000-363f15d895dc88692473 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 40V, Positive-QTOF | splash10-0cdl-9500000000-df7cc7ea4bbe478ffeb5 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 10V, Negative-QTOF | splash10-03dj-2980000000-e127a03804e0bb9a43ec | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 20V, Negative-QTOF | splash10-08fr-4590000000-5b9bdef4a9aa48294e40 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 40V, Negative-QTOF | splash10-0a4l-9110000000-759971c6f687074da8e4 | 2021-10-21 | Wishart Lab | View Spectrum |
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