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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 21:31:21 UTC |
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Update Date | 2023-02-21 17:25:21 UTC |
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HMDB ID | HMDB0036385 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Methyl 4-phenylbutanoate |
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Description | Methyl 4-phenylbutanoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a small amount of articles have been published on Methyl 4-phenylbutanoate. |
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Structure | InChI=1S/C11H14O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3 |
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Synonyms | Value | Source |
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Methyl 4-phenylbutanoic acid | Generator | Benzenebutanoic acid, methyl ester | HMDB | Butyric acid, 4-phenyl-, methyl ester | HMDB | FEMA 2739 | HMDB | Methyl 4-phenylbutyrate | HMDB | Methyl benzenebutanoate | HMDB | Methyl ester OF benzenebutanoic acid | HMDB | Methyl gamma-phenylbutyrate | HMDB |
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Chemical Formula | C11H14O2 |
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Average Molecular Weight | 178.2277 |
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Monoisotopic Molecular Weight | 178.099379692 |
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IUPAC Name | methyl 4-phenylbutanoate |
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Traditional Name | methyl 4-phenylbutyrate |
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CAS Registry Number | 2046-17-5 |
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SMILES | COC(=O)CCCC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C11H14O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3 |
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InChI Key | YRYZGVBKMWFWGT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. |
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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 methyl esters |
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Alternative Parents | |
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Substituents | - Fatty acid methyl ester
- Benzenoid
- Monocyclic benzene moiety
- Methyl ester
- 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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Spectra |
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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 - Methyl 4-phenylbutanoate EI-B (Non-derivatized) | splash10-0f6x-6900000000-5816f54e9f6e8470ec84 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methyl 4-phenylbutanoate EI-B (Non-derivatized) | splash10-0f6x-6900000000-5816f54e9f6e8470ec84 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl 4-phenylbutanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9400000000-b6afc375e6263a1d0792 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl 4-phenylbutanoate 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 - Methyl 4-phenylbutanoate 10V, Positive-QTOF | splash10-004j-0900000000-d246ff7e14f5a8b0cb3e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-phenylbutanoate 20V, Positive-QTOF | splash10-056s-3900000000-1f16a70e0b7be0b90726 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-phenylbutanoate 40V, Positive-QTOF | splash10-0pbc-9500000000-b3b6ef53daf7d763237d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-phenylbutanoate 10V, Negative-QTOF | splash10-004i-0900000000-4174637628e715c7a568 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-phenylbutanoate 20V, Negative-QTOF | splash10-004j-1900000000-3da26a4e2f735b1c1ce0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-phenylbutanoate 40V, Negative-QTOF | splash10-0006-9400000000-8bf18fd69b8fbaf4527b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-phenylbutanoate 10V, Negative-QTOF | splash10-004m-3900000000-fda120afb38d5a9d8f8a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-phenylbutanoate 20V, Negative-QTOF | splash10-014l-4900000000-a1e666c965772110e308 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-phenylbutanoate 40V, Negative-QTOF | splash10-0006-9000000000-9f14e5dd507ec8e0c597 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-phenylbutanoate 10V, Positive-QTOF | splash10-0a4i-2900000000-dcbcf6624daf44e3a6a5 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-phenylbutanoate 20V, Positive-QTOF | splash10-052f-9700000000-c86938ce72c5ff91fb06 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-phenylbutanoate 40V, Positive-QTOF | splash10-0006-9200000000-fb7f36e8d78d3d816a69 | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX 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 | FDB015263 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 247721 |
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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 | 281254 |
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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 | rw1032961 |
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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 | - 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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