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 17:51:51 UTC |
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Update Date | 2022-03-07 02:53:28 UTC |
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HMDB ID | HMDB0032792 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (±)-(E)-3-Methyl-4-decen-1-yl acetate |
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Description | (±)-(E)-3-Methyl-4-decen-1-yl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on (±)-(E)-3-Methyl-4-decen-1-yl acetate. |
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Structure | InChI=1S/C13H24O2/c1-4-5-6-7-8-9-12(2)10-11-15-13(3)14/h8-9,12H,4-7,10-11H2,1-3H3/b9-8+ |
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Synonyms | Value | Source |
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(±)-(e)-3-methyl-4-decen-1-yl acetic acid | Generator | (4E)-3-Methyldec-4-en-1-yl acetic acid | Generator |
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Chemical Formula | C13H24O2 |
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Average Molecular Weight | 212.3285 |
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Monoisotopic Molecular Weight | 212.177630012 |
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IUPAC Name | (4E)-3-methyldec-4-en-1-yl acetate |
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Traditional Name | (4E)-3-methyldec-4-en-1-yl acetate |
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CAS Registry Number | 78335-40-7 |
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SMILES | CCCCC\C=C\C(C)CCOC(C)=O |
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InChI Identifier | InChI=1S/C13H24O2/c1-4-5-6-7-8-9-12(2)10-11-15-13(3)14/h8-9,12H,4-7,10-11H2,1-3H3/b9-8+ |
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InChI Key | NSCSPGLXFSPKCQ-CMDGGOBGSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
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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 alcohol esters |
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Direct Parent | Fatty alcohol esters |
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Alternative Parents | |
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Substituents | - Fatty alcohol 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 | Not Available |
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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 - (±)-(E)-3-Methyl-4-decen-1-yl acetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00mo-9500000000-78d7cd930d1af2ccd3ce | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-yl acetate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-yl acetate 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 - (±)-(E)-3-Methyl-4-decen-1-yl acetate 10V, Positive-QTOF | splash10-03di-3790000000-a472c2cee427e77b41c0 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-yl acetate 20V, Positive-QTOF | splash10-0ue9-9810000000-626eb3ffaddb5271619a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-yl acetate 40V, Positive-QTOF | splash10-05mo-9100000000-53a9f052174f3cb6c2a6 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-yl acetate 10V, Negative-QTOF | splash10-03di-5390000000-d223bd0b311b6b66fd3e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-yl acetate 20V, Negative-QTOF | splash10-0a4i-9220000000-ac73be9a004ea51a0668 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-yl acetate 40V, Negative-QTOF | splash10-0a4l-9200000000-29ae3694fff505b5fcd4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-yl acetate 10V, Negative-QTOF | splash10-0a4i-9010000000-3e55dab1ff9ca7426a5e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-yl acetate 20V, Negative-QTOF | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-yl acetate 40V, Negative-QTOF | splash10-0a4i-9000000000-1d87506c20074ebcf033 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-yl acetate 10V, Positive-QTOF | splash10-00aj-9300000000-6f4e8f9da55cdc7ed861 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-yl acetate 20V, Positive-QTOF | splash10-0apm-9000000000-c8990d6d0cab52210e28 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-yl acetate 40V, Positive-QTOF | splash10-0a59-9000000000-aefe62ca22052845b7a2 | 2021-09-23 | 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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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 | FDB010764 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 35013493 |
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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 | 101416076 |
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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 ]
- (). 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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