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 17:40:05 UTC |
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Update Date | 2022-03-07 02:52:46 UTC |
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HMDB ID | HMDB0030964 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Linolenelaidic acid |
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Description | Linolenelaidic acid, also known as linolenelaidate, belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a significant number of articles have been published on Linolenelaidic acid. |
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Structure | CCC=CCC=CCC=CCCCCCCCC(O)=O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20) |
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Synonyms | Value | Source |
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Linolenelaidate | Generator | (9E,12E,15E)-9,12,15-Octadecatrienoate | HMDB | (9E,12E,15E)-9,12,15-Octadecatrienoic acid | HMDB | Elaidolinolenic acid | HMDB | Octadeca-9,12,15-trienoate | Generator |
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Chemical Formula | C18H30O2 |
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Average Molecular Weight | 278.4296 |
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Monoisotopic Molecular Weight | 278.224580204 |
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IUPAC Name | octadeca-9,12,15-trienoic acid |
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Traditional Name | octadeca-9,12,15-trienoic acid |
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CAS Registry Number | 28290-79-1 |
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SMILES | CCC=CCC=CCC=CCCCCCCCC(O)=O |
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InChI Identifier | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20) |
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InChI Key | DTOSIQBPPRVQHS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
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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 | Lineolic acids and derivatives |
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Direct Parent | Lineolic acids and derivatives |
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Alternative Parents | |
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Substituents | - Octadecanoid
- Long-chain fatty acid
- Fatty acid
- Unsaturated fatty acid
- Straight chain fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- 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 | Solid |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized | Show more...
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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 - Linolenelaidic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-052e-6950000000-27037263e74c8119ead0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Linolenelaidic acid GC-MS (1 TMS) - 70eV, Positive | splash10-00ds-6931000000-657fa0cc66a206a36409 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Linolenelaidic acid 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - Linolenelaidic acid LC-ESI-QTOF , negative-QTOF | splash10-004i-0090000000-52a7bd13b96756162f93 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Linolenelaidic acid LC-ESI-QTOF , negative-QTOF | splash10-004i-0290000000-d21f7619608b77a07a5c | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Linolenelaidic acid 20V, Negative-QTOF | splash10-004i-0290000000-d21f7619608b77a07a5c | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Linolenelaidic acid 10V, Negative-QTOF | splash10-004i-0090000000-52a7bd13b96756162f93 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Linolenelaidic acid 10V, Positive-QTOF | splash10-03di-0090000000-b8724c7de296f2ed9648 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Linolenelaidic acid 20V, Positive-QTOF | splash10-02wc-5690000000-a08736b39427cdc3b463 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Linolenelaidic acid 40V, Positive-QTOF | splash10-014l-7920000000-096b63c4e210fb9b34ee | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Linolenelaidic acid 10V, Negative-QTOF | splash10-004i-0090000000-2c8589c5d08d8c4782d1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Linolenelaidic acid 20V, Negative-QTOF | splash10-057i-0090000000-f55152ce1b46a77a0fdf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Linolenelaidic acid 40V, Negative-QTOF | splash10-0a4l-9230000000-58b2d129efc47d6f2858 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Linolenelaidic acid 10V, Positive-QTOF | splash10-01t9-3590000000-875b4a247401e04bb876 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Linolenelaidic acid 20V, Positive-QTOF | splash10-05o1-9610000000-9dee0c8ef42b21eeb46e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Linolenelaidic acid 40V, Positive-QTOF | splash10-05po-9100000000-1de719f1f7474b200cb6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Linolenelaidic acid 10V, Negative-QTOF | splash10-004i-0090000000-12da14b99ffff5280158 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Linolenelaidic acid 20V, Negative-QTOF | splash10-056r-1090000000-d080ea128304563043e5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Linolenelaidic acid 40V, Negative-QTOF | splash10-0006-9410000000-e063dc1f49167283e26d | 2021-09-24 | 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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| 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 | FDB002947 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 837 |
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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 | 860 |
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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 | rw1110711 |
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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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