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 23:00:05 UTC |
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Update Date | 2021-09-23 23:00:06 UTC |
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HMDB ID | HMDB0303061 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Elemol acetate |
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Description | Elemol acetate, also known as elemol acetic acid, is a member of the class of compounds known as monocyclic monoterpenoids. Monocyclic monoterpenoids are monoterpenoids containing 1 ring in the isoprene chain. Elemol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Elemol acetate can be found in common grape, which makes elemol acetate a potential biomarker for the consumption of this food product. |
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Structure | CC(=O)OCC1CCC(C)(C=C)C(C(C)=C)C1(C)C InChI=1S/C17H28O2/c1-8-17(7)10-9-14(11-19-13(4)18)16(5,6)15(17)12(2)3/h8,14-15H,1-2,9-11H2,3-7H3 |
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Synonyms | Value | Source |
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[4-Ethenyl-2,2,4-trimethyl-3-(prop-1-en-2-yl)cyclohexyl]methyl acetic acid | Generator | Elemol acetic acid | Generator |
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Chemical Formula | C17H28O2 |
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Average Molecular Weight | 264.403 |
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Monoisotopic Molecular Weight | 264.20893014 |
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IUPAC Name | [4-ethenyl-2,2,4-trimethyl-3-(prop-1-en-2-yl)cyclohexyl]methyl acetate |
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Traditional Name | [4-ethenyl-2,2,4-trimethyl-3-(prop-1-en-2-yl)cyclohexyl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1CCC(C)(C=C)C(C(C)=C)C1(C)C |
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InChI Identifier | InChI=1S/C17H28O2/c1-8-17(7)10-9-14(11-19-13(4)18)16(5,6)15(17)12(2)3/h8,14-15H,1-2,9-11H2,3-7H3 |
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InChI Key | WVBWGEUOGUDKGD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. |
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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 | Monoterpenoids |
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Direct Parent | Monocyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Monocyclic monoterpenoid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 - Elemol acetate 10V, Positive-QTOF | splash10-066r-0190000000-cbc7a875e322880b2044 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elemol acetate 20V, Positive-QTOF | splash10-0a4i-4590000000-4f29122f62fbef7fbf96 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elemol acetate 40V, Positive-QTOF | splash10-0uyj-9510000000-0fac5b10327d1c013afe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elemol acetate 10V, Negative-QTOF | splash10-03di-3090000000-1c370ac25edf83d06a4b | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elemol acetate 20V, Negative-QTOF | splash10-0bt9-9070000000-563005da38be3f6a9aaa | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elemol acetate 40V, Negative-QTOF | splash10-0a4l-9220000000-372d6783569481ce117b | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elemol acetate 10V, Positive-QTOF | splash10-066r-0950000000-702d97f88daa9fde218f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elemol acetate 20V, Positive-QTOF | splash10-06vi-2920000000-b7e6d7f1c69978255e7f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elemol acetate 40V, Positive-QTOF | splash10-01ot-8900000000-c661c230b75d19674e7c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elemol acetate 10V, Negative-QTOF | splash10-03di-1090000000-691aa0cea757db11239d | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elemol acetate 20V, Negative-QTOF | splash10-0a4i-8490000000-a847ad2817d944450706 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elemol acetate 40V, Negative-QTOF | splash10-0a4i-9000000000-8dc97f621de1cc9e2c11 | 2021-10-21 | Wishart Lab | View Spectrum |
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