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 17:51:16 UTC |
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Update Date | 2022-03-07 02:53:26 UTC |
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HMDB ID | HMDB0032700 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene |
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Description | 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene, also known as (2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 3-methylbutanoic acid, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene has been detected, but not quantified in, fats and oils. This could make 3-(2-methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene. |
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Structure | CC(C)CC(=O)OCC1(CO1)C1=C(OC(=O)C(C)C)C=C(C)C=C1 InChI=1S/C19H26O5/c1-12(2)8-17(20)22-10-19(11-23-19)15-7-6-14(5)9-16(15)24-18(21)13(3)4/h6-7,9,12-13H,8,10-11H2,1-5H3 |
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Synonyms | Value | Source |
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(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 3-methylbutanoic acid | HMDB |
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Chemical Formula | C19H26O5 |
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Average Molecular Weight | 334.4067 |
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Monoisotopic Molecular Weight | 334.178023942 |
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IUPAC Name | (2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 3-methylbutanoate |
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Traditional Name | (2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(=O)OCC1(CO1)C1=C(OC(=O)C(C)C)C=C(C)C=C1 |
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InChI Identifier | InChI=1S/C19H26O5/c1-12(2)8-17(20)22-10-19(11-23-19)15-7-6-14(5)9-16(15)24-18(21)13(3)4/h6-7,9,12-13H,8,10-11H2,1-5H3 |
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InChI Key | QVGMYLIEMRLBGN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol esters |
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Sub Class | Not Available |
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Direct Parent | Phenol esters |
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Alternative Parents | |
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Substituents | - Phenol ester
- Phenoxy compound
- Fatty acid ester
- Toluene
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Fatty acyl
- Carboxylic acid ester
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 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 - 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene GC-MS (Non-derivatized) - 70eV, Positive | splash10-05ts-9761000000-2fd498accc61192542fa | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 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 - 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 10V, Positive-QTOF | splash10-000i-9176000000-32f896462bb0b6050954 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 20V, Positive-QTOF | splash10-007y-9130000000-4ffffcb5e4d88edc78ec | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 40V, Positive-QTOF | splash10-0a4l-9000000000-1f36470423e9e1a5970f | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 10V, Negative-QTOF | splash10-001i-9726000000-a8b76ab0bf8a481fffb6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 20V, Negative-QTOF | splash10-001i-9431000000-ef6fbe0b9f0899a91c41 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 40V, Negative-QTOF | splash10-0apl-9700000000-eacd6501672c533b958b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 10V, Positive-QTOF | splash10-000i-1169000000-cf2a654d468767369dea | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 20V, Positive-QTOF | splash10-01ql-8594000000-3aec7b92454159db0b96 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 40V, Positive-QTOF | splash10-01ox-7931000000-c33c027e9cba417fc207 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 10V, Negative-QTOF | splash10-002k-5970000000-0c4b39f125e280f1c2dc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 20V, Negative-QTOF | splash10-000i-9100000000-ecf417372375c93b20ef | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 40V, Negative-QTOF | splash10-00sd-9510000000-609f8216b09529b996ed | 2021-09-22 | Wishart Lab | View Spectrum |
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