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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 | 2012-09-12 01:44:00 UTC |
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Update Date | 2022-03-07 02:56:30 UTC |
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HMDB ID | HMDB0040193 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ethyl nonanoate |
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Description | Ethyl nonanoate, also known as ethyl pelargonate or fema 2447, is a fatty acid ethyl ester of nonanoic acid. It has a role as a metabolite. It derives from a nonanoic acid. Ethyl nonanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl nonanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. |
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Structure | InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3 |
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Synonyms | Value | Source |
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Ethyl pelargonate | ChEBI | Nonanoic acid ethyl ester | ChEBI | Pelargonic acid ethyl ester | ChEBI | Ethyl pelargonic acid | Generator | Nonanoate ethyl ester | Generator | Pelargonate ethyl ester | Generator | Ethyl nonanoic acid | Generator | Ethyl N-nonanoate | HMDB | Ethyl nonylate | HMDB | FEMA 2447 | HMDB | Nonanoic acid, ethyl ester | HMDB | Wine ether | HMDB |
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Chemical Formula | C11H22O2 |
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Average Molecular Weight | 186.2912 |
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Monoisotopic Molecular Weight | 186.161979948 |
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IUPAC Name | ethyl nonanoate |
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Traditional Name | ethyl nonanoate |
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CAS Registry Number | 123-29-5 |
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SMILES | CCCCCCCCC(=O)OCC |
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InChI Identifier | InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3 |
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InChI Key | BYEVBITUADOIGY-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 | |
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Ontology |
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Disposition
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Biological location
Source
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Physical Properties |
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State | Liquid |
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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 - Ethyl nonanoate EI-B (Non-derivatized) | splash10-000l-9100000000-486ab8e24881488c2e5e | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Ethyl nonanoate EI-B (Non-derivatized) | splash10-000l-9100000000-ec6b2f11765bff0f80ab | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Ethyl nonanoate EI-B (Non-derivatized) | splash10-000l-9100000000-25aeab30af507c69c9d5 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Ethyl nonanoate EI-B (Non-derivatized) | splash10-000l-9100000000-486ab8e24881488c2e5e | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Ethyl nonanoate EI-B (Non-derivatized) | splash10-000l-9100000000-ec6b2f11765bff0f80ab | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Ethyl nonanoate EI-B (Non-derivatized) | splash10-000l-9100000000-25aeab30af507c69c9d5 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl nonanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-08i3-9400000000-54bd47e0888bf968327b | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl nonanoate 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 - Ethyl nonanoate 10V, Positive-QTOF | splash10-000i-1900000000-999b4973d4156588eeb5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl nonanoate 20V, Positive-QTOF | splash10-0007-8900000000-0d53bdb4b67d14636196 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl nonanoate 40V, Positive-QTOF | splash10-052f-9000000000-20a3fc542dffa9890223 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl nonanoate 10V, Negative-QTOF | splash10-000i-1900000000-fb1aa4268d951259b1d8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl nonanoate 20V, Negative-QTOF | splash10-000i-3900000000-928bfeba4d2ec52a4556 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl nonanoate 40V, Negative-QTOF | splash10-052p-9400000000-088b5a5a773b8767b669 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl nonanoate 10V, Positive-QTOF | splash10-059g-9400000000-b0a58eb27897c9e4d3bb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl nonanoate 20V, Positive-QTOF | splash10-0a4l-9000000000-2524b5249f366decca55 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl nonanoate 40V, Positive-QTOF | splash10-052f-9000000000-c9448c9f243adf7b761c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl nonanoate 10V, Negative-QTOF | splash10-000i-0900000000-3c18687e9d1be7a95d46 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl nonanoate 20V, Negative-QTOF | splash10-0079-0900000000-f97cb9a0d08f1e610d67 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl nonanoate 40V, Negative-QTOF | splash10-0006-9100000000-2975dedd27ce378825f6 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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 | FDB019905 |
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KNApSAcK ID | C00050453 |
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Chemspider ID | 28991 |
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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 | 31251 |
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PDB ID | Not Available |
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ChEBI ID | 87501 |
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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 | rw1004912 |
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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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