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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 | 2012-09-12 01:55:19 UTC |
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Update Date | 2022-03-07 02:56:34 UTC |
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HMDB ID | HMDB0040392 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isopropyl tetradecanoate |
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Description | Isopropyl tetradecanoate, also known as estergel, 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 significant number of articles have been published on Isopropyl tetradecanoate. |
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Structure | InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3 |
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Synonyms | Value | Source |
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Estergel | Kegg | Isopropyl tetradecanoic acid | Generator | 1-Methylethyl tetradecanoate | HMDB | Bisomel | HMDB | Crodamol 1PM | HMDB | Deltyl extra | HMDB | FEMA 3556 | HMDB | iso-Propyl N-tetradecanoate | HMDB | Isomyst | HMDB | Isopropyl myristate | HMDB | Methylethyl tetradecanoate | HMDB | Myristic acid isopropyl ester | HMDB | Tetradecanoic acid methyethyl ester | HMDB | Isopropylmyristate | MeSH, HMDB |
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Chemical Formula | C17H34O2 |
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Average Molecular Weight | 270.4507 |
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Monoisotopic Molecular Weight | 270.255880332 |
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IUPAC Name | propan-2-yl tetradecanoate |
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Traditional Name | isopropyl myristate |
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CAS Registry Number | 110-27-0 |
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SMILES | CCCCCCCCCCCCCC(=O)OC(C)C |
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InChI Identifier | InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3 |
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InChI Key | AXISYYRBXTVTFY-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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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 | 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 - Isopropyl tetradecanoate EI-B (Non-derivatized) | splash10-0pb9-9320000000-555fda071da050d8d712 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Isopropyl tetradecanoate EI-B (Non-derivatized) | splash10-01ox-9210000000-fe05458ea214ddbf37c9 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Isopropyl tetradecanoate EI-B (Non-derivatized) | splash10-0pb9-9320000000-555fda071da050d8d712 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Isopropyl tetradecanoate EI-B (Non-derivatized) | splash10-01ox-9210000000-fe05458ea214ddbf37c9 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isopropyl tetradecanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-01ox-9530000000-48933f501ad2487c55b8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isopropyl tetradecanoate 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 - Isopropyl tetradecanoate 10V, Positive-QTOF | splash10-0229-1190000000-a9152d2f251d10906779 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 20V, Positive-QTOF | splash10-03di-9660000000-152b46b1917864fdb71a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 40V, Positive-QTOF | splash10-01ox-9300000000-b839ef748f2a43494226 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 10V, Negative-QTOF | splash10-066r-3090000000-8aee1bb2d6bc2883b171 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 20V, Negative-QTOF | splash10-0a4i-9150000000-dfa2e0071d857459d755 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 40V, Negative-QTOF | splash10-0a4i-9010000000-b4aa7e240c1dba47a1c7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 10V, Negative-QTOF | splash10-0aor-0090000000-342d264519bdd949903e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 20V, Negative-QTOF | splash10-0a4i-3090000000-bee2be8e2726a8b54c2f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 40V, Negative-QTOF | splash10-0a4i-9220000000-9dd1cbb427570fb047cb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 10V, Positive-QTOF | splash10-00di-4190000000-86cc1129eca0382aa07d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 20V, Positive-QTOF | splash10-074l-9310000000-e20d49837663dfd23e39 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 40V, Positive-QTOF | splash10-052f-9000000000-0732535f7d632af3aeb1 | 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 | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Not Specified | Normal | | details |
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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 | FDB020124 |
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KNApSAcK ID | C00055954 |
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Chemspider ID | 7751 |
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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 | 8042 |
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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 | rw1019332 |
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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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