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 21:31:34 UTC |
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Update Date | 2022-03-07 02:54:54 UTC |
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HMDB ID | HMDB0036389 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Phenylpropyl isovalerate |
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Description | 3-Phenylpropyl 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 a small amount of articles have been published on 3-Phenylpropyl isovalerate. |
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Structure | CC(C)CC(=O)OCCCC1=CC=CC=C1 InChI=1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3 |
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Synonyms | Value | Source |
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3-Phenylpropyl isovaleric acid | Generator | 3-Phenylpropyl isopentanoate | HMDB | 3-Phenylpropyl-β-methylbutyrate | HMDB | FEMA 2899 | HMDB | Hydrocinnamyl isovalerate | HMDB | Melleril | HMDB | 3-Phenylpropyl 3-methylbutanoic acid | Generator |
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Chemical Formula | C14H20O2 |
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Average Molecular Weight | 220.3074 |
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Monoisotopic Molecular Weight | 220.146329884 |
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IUPAC Name | 3-phenylpropyl 3-methylbutanoate |
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Traditional Name | 3-phenylpropyl 3-methylbutanoate |
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CAS Registry Number | 5452-07-3 |
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SMILES | CC(C)CC(=O)OCCCC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3 |
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InChI Key | LBNFCOMOXOWXCD-UHFFFAOYSA-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 | |
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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 | |
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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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Experimental GC-MS | GC-MS Spectrum - 3-Phenylpropyl isovalerate EI-B (Non-derivatized) | splash10-014i-8900000000-bd7f39a5199a6656fcc4 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 3-Phenylpropyl isovalerate EI-B (Non-derivatized) | splash10-014i-8900000000-bd7f39a5199a6656fcc4 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Phenylpropyl isovalerate GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9300000000-093393e9c8c081f57977 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Phenylpropyl 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 - 3-Phenylpropyl isovalerate 10V, Positive-QTOF | splash10-00di-6590000000-93405386b4e082722a6a | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl isovalerate 20V, Positive-QTOF | splash10-014l-9500000000-1c8b2ca8628e7e084f78 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl isovalerate 40V, Positive-QTOF | splash10-052f-9200000000-5171d6a5ab4c055f4442 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl isovalerate 10V, Negative-QTOF | splash10-0159-7490000000-e978a42eac52049b3bb1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl isovalerate 20V, Negative-QTOF | splash10-100r-9810000000-c98b1a4ef467439e1071 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl isovalerate 40V, Negative-QTOF | splash10-053r-9300000000-88e2c7e9efc1686966d7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl isovalerate 10V, Negative-QTOF | splash10-014i-0390000000-78b59128023a455f9aaf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl isovalerate 20V, Negative-QTOF | splash10-0pvi-3900000000-6e7194280f634a21e56d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl isovalerate 40V, Negative-QTOF | splash10-00ko-9000000000-66b071e18a320813e3cb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl isovalerate 10V, Positive-QTOF | splash10-00kf-9700000000-53780e3d42985aae4b03 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl isovalerate 20V, Positive-QTOF | splash10-00kf-8900000000-97bcfc2abf764fc683fd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl isovalerate 40V, Positive-QTOF | splash10-0006-9200000000-63702a8ff4bb29a2b73d | 2021-09-24 | Wishart Lab | View Spectrum |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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