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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 17:49:18 UTC |
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Update Date | 2023-02-21 17:21:57 UTC |
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HMDB ID | HMDB0032346 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (+/-)-Isobutyl 3-methylthiobutyrate |
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Description | (+/-)-Isobutyl 3-methylthiobutyrate 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 (+/-)-Isobutyl 3-methylthiobutyrate. |
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Structure | InChI=1S/C9H18O2S/c1-7(2)6-11-9(10)5-8(3)12-4/h7-8H,5-6H2,1-4H3 |
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Synonyms | Value | Source |
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(+/-)-isobutyl 3-methylthiobutyric acid | Generator |
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Chemical Formula | C9H18O2S |
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Average Molecular Weight | 190.303 |
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Monoisotopic Molecular Weight | 190.10275051 |
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IUPAC Name | 2-methylpropyl 3-(methylsulfanyl)butanoate |
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Traditional Name | 2-methylpropyl 3-(methylsulfanyl)butanoate |
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CAS Registry Number | 127931-21-9 |
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SMILES | CSC(C)CC(=O)OCC(C)C |
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InChI Identifier | InChI=1S/C9H18O2S/c1-7(2)6-11-9(10)5-8(3)12-4/h7-8H,5-6H2,1-4H3 |
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InChI Key | RRGSLXQIRFOAEM-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
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- 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 | 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 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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Predicted GC-MS | Predicted GC-MS Spectrum - (+/-)-Isobutyl 3-methylthiobutyrate GC-MS (Non-derivatized) - 70eV, Positive | splash10-05mo-9100000000-ced7a35496ae31632a09 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+/-)-Isobutyl 3-methylthiobutyrate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+/-)-Isobutyl 3-methylthiobutyrate 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 - (+/-)-Isobutyl 3-methylthiobutyrate 10V, Positive-QTOF | splash10-052f-7900000000-f30267590338bbcd5257 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-Isobutyl 3-methylthiobutyrate 20V, Positive-QTOF | splash10-0a4i-9200000000-05d3e0a7fdc8eb086d5c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-Isobutyl 3-methylthiobutyrate 40V, Positive-QTOF | splash10-0a4i-9000000000-24e1772cdc7f0681872f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-Isobutyl 3-methylthiobutyrate 10V, Negative-QTOF | splash10-00ks-6900000000-5b73c430c0015b7456c3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-Isobutyl 3-methylthiobutyrate 20V, Negative-QTOF | splash10-00kk-9400000000-d6e2194783f226177289 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-Isobutyl 3-methylthiobutyrate 40V, Negative-QTOF | splash10-0002-9000000000-e0e4979704588fbffcb2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-Isobutyl 3-methylthiobutyrate 10V, Positive-QTOF | splash10-05p9-6900000000-41179848d2c3718c6e20 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-Isobutyl 3-methylthiobutyrate 20V, Positive-QTOF | splash10-0670-8900000000-54ebf1a8ff2c2a57d811 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-Isobutyl 3-methylthiobutyrate 40V, Positive-QTOF | splash10-052e-9000000000-49c700413dfe9b4b8c49 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-Isobutyl 3-methylthiobutyrate 10V, Negative-QTOF | splash10-00di-9000000000-51362a6c9ddaac5c00e7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-Isobutyl 3-methylthiobutyrate 20V, Negative-QTOF | splash10-0002-9400000000-f26f4344c29227135135 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-Isobutyl 3-methylthiobutyrate 40V, Negative-QTOF | splash10-00di-9000000000-eedf58c025bfec0e2a10 | 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 | 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 | FDB009642 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 21105925 |
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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 | 54281757 |
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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 | - 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 ]
- (). EAFUS: Everything Added to Food in the United States.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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