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 21:15:50 UTC |
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Update Date | 2022-03-07 02:54:49 UTC |
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HMDB ID | HMDB0036205 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | alpha-Amylcinnamyl isovalerate |
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Description | alpha-Amylcinnamyl isovalerate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on alpha-Amylcinnamyl isovalerate. |
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Structure | CCCCC\C(COC(=O)CC(C)C)=C\C1=CC=CC=C1 InChI=1S/C19H28O2/c1-4-5-7-12-18(14-17-10-8-6-9-11-17)15-21-19(20)13-16(2)3/h6,8-11,14,16H,4-5,7,12-13,15H2,1-3H3/b18-14- |
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Synonyms | Value | Source |
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a-Amylcinnamyl isovalerate | Generator | a-Amylcinnamyl isovaleric acid | Generator | alpha-Amylcinnamyl isovaleric acid | Generator | Α-amylcinnamyl isovalerate | Generator | Α-amylcinnamyl isovaleric acid | Generator | 2-(Phenylmethylene)heptyl 3-methylbutanoate | HMDB | 2-Benzylidene-1-heptyl isovalerate | HMDB | 2-Benzylideneheptyl isovalerate | HMDB | alpha-Amyl-beta-phenylacryl 3-methylbutanoate | HMDB | alpha-Amylcinnamyl isovalerianate | HMDB | alpha-Pentylcinnamyl isovalerate | HMDB | Butanoic acid, 3-methyl-, 2-(phenylmethylene)heptyl ester | HMDB | FEMA 2067 | HMDB | Isovaleric acid, beta-pentylcinnamyl ester | HMDB | (2Z)-2-(Phenylmethylidene)heptyl 3-methylbutanoic acid | Generator |
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Chemical Formula | C19H28O2 |
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Average Molecular Weight | 288.4244 |
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Monoisotopic Molecular Weight | 288.20893014 |
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IUPAC Name | (2Z)-2-(phenylmethylidene)heptyl 3-methylbutanoate |
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Traditional Name | (2Z)-2-(phenylmethylidene)heptyl 3-methylbutanoate |
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CAS Registry Number | 7493-80-3 |
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SMILES | CCCCC\C(COC(=O)CC(C)C)=C\C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C19H28O2/c1-4-5-7-12-18(14-17-10-8-6-9-11-17)15-21-19(20)13-16(2)3/h6,8-11,14,16H,4-5,7,12-13,15H2,1-3H3/b18-14- |
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InChI Key | RNKTVAMGERKTEZ-JXAWBTAJSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Benzenoid
- Monocyclic benzene moiety
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | |
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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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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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 - alpha-Amylcinnamyl isovalerate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4r-9210000000-6125da8cc84c15a2bbfb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Amylcinnamyl isovalerate 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 - alpha-Amylcinnamyl isovalerate 10V, Positive-QTOF | splash10-000i-6690000000-91565fb9e14affbdb656 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 20V, Positive-QTOF | splash10-000i-9410000000-9eae2515e3c9c2be757c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 40V, Positive-QTOF | splash10-0a4l-9200000000-70315fce65cd0a00a839 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 10V, Negative-QTOF | splash10-0019-6190000000-5f5c05c317b5aaeebb86 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 20V, Negative-QTOF | splash10-0f8i-9650000000-14a3b4015adb2a930b9c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 40V, Negative-QTOF | splash10-0pir-9400000000-ad3a67b9c334eeaab1f0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 10V, Negative-QTOF | splash10-0udr-2980000000-147fd0eb03d083553045 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 20V, Negative-QTOF | splash10-0uei-9520000000-be8d55e2ddccbdb11d56 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 40V, Negative-QTOF | splash10-014l-9700000000-0ce588a9715cad0d67d8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 10V, Positive-QTOF | splash10-00kr-0900000000-806db1f171d07c38f247 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 20V, Positive-QTOF | splash10-0006-9700000000-e6ecc19408af2d09625f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 40V, Positive-QTOF | splash10-0006-9700000000-c9a1a97f35ddbd4ec746 | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB015063 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 4940527 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 6435835 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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