Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2013-03-07 21:31:16 UTC |
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Update Date | 2022-03-07 03:17:36 UTC |
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HMDB ID | HMDB0059820 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isopropyl_laurate |
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Description | Isopropyl_laurate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isopropyl_laurate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3 |
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Synonyms | Value | Source |
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Isopropyl_lauric acid | Generator | Isopropyl dodecanoic acid | Generator |
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Chemical Formula | C15H30O2 |
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Average Molecular Weight | 242.3975 |
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Monoisotopic Molecular Weight | 242.224580204 |
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IUPAC Name | propan-2-yl dodecanoate |
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Traditional Name | isopropyl laurate |
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CAS Registry Number | Not Available |
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SMILES | [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3 |
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InChI Key | UJPPXNXOEVDSRW-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 | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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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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Experimental GC-MS | GC-MS Spectrum - Isopropyl_laurate EI-B (Non-derivatized) | splash10-0f6x-9100000000-552cf8702f9602b99af3 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Isopropyl_laurate EI-B (Non-derivatized) | splash10-0f6x-9100000000-552cf8702f9602b99af3 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isopropyl_laurate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9700000000-54d16b0b79fe4e14c748 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isopropyl_laurate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isopropyl_laurate 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_laurate 10V, Positive-QTOF | splash10-0006-2590000000-31bc9fffa94c873f04af | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl_laurate 20V, Positive-QTOF | splash10-03ec-8920000000-22bf63e8ef73eb46ab28 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl_laurate 40V, Positive-QTOF | splash10-0006-9100000000-7acc49981126b8820f0d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl_laurate 10V, Negative-QTOF | splash10-0006-4290000000-92b50bcaca9a7511d676 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl_laurate 20V, Negative-QTOF | splash10-0a4i-9430000000-b0a7799a8407b0ce342c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl_laurate 40V, Negative-QTOF | splash10-0a4i-9200000000-7a605880bacebe11ec7f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl_laurate 10V, Negative-QTOF | splash10-001l-0980000000-4c16465d5bc55e007954 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl_laurate 20V, Negative-QTOF | splash10-001i-3920000000-8bdd1d51c1c6a4cf191e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl_laurate 40V, Negative-QTOF | splash10-0a4i-9310000000-f9318d05005511b44a3e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl_laurate 10V, Positive-QTOF | splash10-0006-6390000000-2fe4f2d441fc8da3df05 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl_laurate 20V, Positive-QTOF | splash10-0a4l-9100000000-db7750f9882fdc11253c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl_laurate 40V, Positive-QTOF | splash10-052f-9000000000-eb29dc72a70b3912a12b | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Membrane (predicted from logP)
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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) | Both | 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 | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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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 | 25068 |
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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 ]
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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