Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:40:37 UTC |
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Update Date | 2022-03-07 02:52:48 UTC |
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HMDB ID | HMDB0031046 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 9E-Heptadecenoic acid |
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Description | 9E-Heptadecenoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 9E-Heptadecenoic acid is considered to be practically insoluble (in water) and relatively neutral. It has been detected in saliva. 9E-Heptadecenoic acid is found in fats and oils. It is a minor constituent of several animal and vegetable fats. |
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Structure | [H]\C(CCCCCCC)=C(\[H])CCCCCCCC(O)=O InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8+ |
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Synonyms | Value | Source |
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9E-Heptadecenoate | Generator | 9E-Heptadecenoic acid | HMDB | (9E)-9-Heptadecenoic acid | HMDB | (E)-9-Heptadecenoic acid | HMDB | FA(17:1(9E)) | HMDB |
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Chemical Formula | C17H32O2 |
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Average Molecular Weight | 268.4348 |
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Monoisotopic Molecular Weight | 268.240230268 |
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IUPAC Name | (9E)-heptadec-9-enoic acid |
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Traditional Name | 9E-heptadecenoic acid |
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CAS Registry Number | 76261-97-7 |
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SMILES | CCCCCCC\C=C\CCCCCCCC(O)=O |
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InChI Identifier | InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8+ |
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InChI Key | QSBYPNXLFMSGKH-CMDGGOBGSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. |
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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 acids and conjugates |
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Direct Parent | Long-chain fatty acids |
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Alternative Parents | |
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Substituents | - Long-chain 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 | |
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Ontology |
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Not Available | Not Available |
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Physical Properties |
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State | Liquid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 14.5 °C | 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 IndicesUnderivatizedDerivatized |
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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 - 9E-Heptadecenoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-000f-9820000000-6bcec055f3d27ea4b0d1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9E-Heptadecenoic acid GC-MS (1 TMS) - 70eV, Positive | splash10-009i-9540000000-bcda57a2948f1c39bb9f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9E-Heptadecenoic 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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 10V, Positive-QTOF | splash10-0gb9-0090000000-d18ebd9e6dbb4bbbe387 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 20V, Positive-QTOF | splash10-05fr-4690000000-0d95cdb136ccb894e373 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 40V, Positive-QTOF | splash10-052f-9610000000-2de122b4940aa976d00b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 10V, Negative-QTOF | splash10-014i-0090000000-ec5588054e8c1e802b41 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 20V, Negative-QTOF | splash10-01b9-1090000000-b12c662d928ede232d4c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 40V, Negative-QTOF | splash10-0a4i-9230000000-a3452335dc9235a9283d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 10V, Negative-QTOF | splash10-014i-0090000000-36c0d9e881e1f25aa9bd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 20V, Negative-QTOF | splash10-014j-1090000000-4d032d0e12ce18955f8b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 40V, Negative-QTOF | splash10-0006-9310000000-e98c713cfa0068d3e4c7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 10V, Positive-QTOF | splash10-0gb9-4390000000-0771a912daad2db13730 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 20V, Positive-QTOF | splash10-0apj-9410000000-ab15cb7e43047bd252bc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 40V, Positive-QTOF | splash10-0apl-9000000000-3cccae5a2fb3286052d1 | 2021-09-22 | 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) | Both | Normal | | details | 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 | FDB003041 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 4471865 |
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KEGG Compound ID | C16536 |
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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 | 5312440 |
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PDB ID | Not Available |
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ChEBI ID | 80550 |
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Food Biomarker Ontology | Not Available |
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VMH ID | M01238 |
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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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