Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 00:57:25 UTC |
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Update Date | 2021-09-24 00:57:25 UTC |
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HMDB ID | HMDB0303312 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate |
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Description | 3,7,11-trimethyldodeca-2,6,10-trienyl acetate, also known as farnesylacetic acid, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 3,7,11-trimethyldodeca-2,6,10-trienyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3,7,11-trimethyldodeca-2,6,10-trienyl acetate is a floral, green, and rose tasting compound found in highbush blueberry, which makes 3,7,11-trimethyldodeca-2,6,10-trienyl acetate a potential biomarker for the consumption of this food product. |
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Structure | CC(C)=CCCC(C)=CCCC(C)=CCOC(C)=O InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3 |
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Synonyms | Value | Source |
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3,7,11-Trimethyldodeca-2,6,10-trien-1-yl acetic acid | Generator | 3,7,11-Trimethyldodeca-2,6,10-trienyl acetic acid | Generator | Farnesylacetic acid | MeSH | Farnesylacetate | MeSH | Farnesylacetic acid, (e,e)-isomer | MeSH |
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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 | 3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate |
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Traditional Name | 3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCCC(C)=CCCC(C)=CCOC(C)=O |
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InChI Identifier | InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3 |
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InChI Key | ZGIGZINMAOQWLX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Farsesane sesquiterpenoid
- Sesquiterpenoid
- Fatty alcohol ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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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 - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 10V, Positive-QTOF | splash10-066r-1390000000-544966511594fa9b83c8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 20V, Positive-QTOF | splash10-0aor-5950000000-38b02de88337a4caa3b0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 40V, Positive-QTOF | splash10-0lk9-9500000000-ea087ec7b687151c343f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 10V, Negative-QTOF | splash10-03di-4090000000-888b26730a0a02a8e184 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 20V, Negative-QTOF | splash10-0a4i-9030000000-eb86da7a12f9f1f77168 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 40V, Negative-QTOF | splash10-0a4i-9210000000-522fc1302742afe8b589 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 10V, Positive-QTOF | splash10-06di-2950000000-a47d983af62f859b8044 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 20V, Positive-QTOF | splash10-0ac1-5900000000-b86681cff7ddd1ecad61 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 40V, Positive-QTOF | splash10-0apl-9300000000-9c2d8636fcc0b0e83190 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 10V, Negative-QTOF | splash10-0a4i-9020000000-98e574867ba8a275d968 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 20V, Negative-QTOF | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 40V, Negative-QTOF | splash10-0a4i-9000000000-10ce90895f77c934cb4c | 2021-10-21 | Wishart Lab | View Spectrum |
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