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Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 23:19:19 UTC |
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Update Date | 2023-02-21 17:26:19 UTC |
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HMDB ID | HMDB0038040 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Methylpropyl 3-methylbutanoate |
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Description | 2-Methylpropyl 3-methylbutanoate 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 2-Methylpropyl 3-methylbutanoate. |
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Structure | InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3 |
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Synonyms | Value | Source |
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2-Methylpropyl 3-methylbutanoic acid | Generator | 2-Methylpropyl 3-methylbutyrate | HMDB | 2-Methylpropyl isovalerate | HMDB | 2-Methylpropyl-3-methylbutyrate | HMDB | Butanoic acid, 3-methyl-, 2-methylpropyl ester | HMDB | FEMA 3369 | HMDB | Isobutyl 3-methylbutanoate | HMDB | Isobutyl 3-methylpropanoate | HMDB | Isobutyl isopentanoate | HMDB | Isobutyl isovalerate | HMDB | Isobutylisovalerate | HMDB | Isovaleric acid, isobutyl ester | HMDB |
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Chemical Formula | C9H18O2 |
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Average Molecular Weight | 158.238 |
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Monoisotopic Molecular Weight | 158.13067982 |
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IUPAC Name | 2-methylpropyl 3-methylbutanoate |
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Traditional Name | isobutyl isovalerate |
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CAS Registry Number | 589-59-3 |
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SMILES | CC(C)COC(=O)CC(C)C |
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InChI Identifier | InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3 |
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InChI Key | KEBDNKNVCHQIJU-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
- 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 | |
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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 - 2-Methylpropyl 3-methylbutanoate CI-B (Non-derivatized) | splash10-0a4i-1900000000-cb32bcc11630e225cb11 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methylpropyl 3-methylbutanoate EI-B (Non-derivatized) | splash10-0a4r-9000000000-1e5622a34261a1d42c75 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methylpropyl 3-methylbutanoate EI-B (Non-derivatized) | splash10-0a4r-9000000000-336ea180a0659bc877c5 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methylpropyl 3-methylbutanoate CI-B (Non-derivatized) | splash10-0a4i-1900000000-cb32bcc11630e225cb11 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methylpropyl 3-methylbutanoate EI-B (Non-derivatized) | splash10-0a4r-9000000000-1e5622a34261a1d42c75 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methylpropyl 3-methylbutanoate EI-B (Non-derivatized) | splash10-0a4r-9000000000-336ea180a0659bc877c5 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methylpropyl 3-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4u-9100000000-2aa467fa5cb68bdd2cdd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methylpropyl 3-methylbutanoate 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 - 2-Methylpropyl 3-methylbutanoate 10V, Positive-QTOF | splash10-0a4i-5900000000-ad17365bef5cd6deb795 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 20V, Positive-QTOF | splash10-052f-9100000000-5fc02c3309b6e294b543 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 40V, Positive-QTOF | splash10-0a4l-9000000000-c87c8f94d8459f551607 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 10V, Negative-QTOF | splash10-0a59-7900000000-80d78435526378120be9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 20V, Negative-QTOF | splash10-0kai-9500000000-dcce29b6342309f2ac53 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 40V, Negative-QTOF | splash10-0a59-9000000000-4986b70623b6cec5e5a8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 10V, Negative-QTOF | splash10-00di-9300000000-288aa2aafe59e2c58e1b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 20V, Negative-QTOF | splash10-0089-9400000000-e532ebca1a3ee73d61dc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 40V, Negative-QTOF | splash10-00kf-9000000000-413137e11fc995f20682 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 10V, Positive-QTOF | splash10-0a4u-9100000000-21e457ff7898fa5df3e8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 20V, Positive-QTOF | splash10-052u-9000000000-f3527d00317f1380b79d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 40V, Positive-QTOF | splash10-052f-9000000000-a3fd2c5e9466451dab4e | 2021-09-24 | 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 | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details |
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Abnormal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Nonalcoholic fatty liver disease (NAFLD) | | details |
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Associated Disorders and Diseases |
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Disease References | Nonalcoholic fatty liver disease |
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- Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
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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 | FDB017250 |
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KNApSAcK ID | C00055940 |
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Chemspider ID | 11030 |
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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 | 11514 |
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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 | rw1000631 |
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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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