Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-08-01 02:20:52 UTC |
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Update Date | 2023-02-21 17:31:18 UTC |
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HMDB ID | HMDB0094711 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 9-Oxo-nonanoic acid |
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Description | 9-oxo-nonanoic acid, also known as 8-Formyloctanoic acid or 9-Ketononanoate, is classified as a member of the medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 9-oxo-nonanoic acid is considered to be a slightly soluble (in water) and a weak acidic compound. 9-oxo-nonanoic acid can be synthesized from nonanoic acid. 9-oxo-nonanoic acid can be synthesized into 1-hexadecanoyl-2-(9-oxononanoyl)-sn-glycero-3-phosphocholine. 9-oxo-nonanoic acid is a fatty acid lipid molecule. 9-oxo-nonanoic acid can be found in humans. |
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Structure | InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12) |
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Synonyms | Value | Source |
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8-Formyloctanoic acid | ChEBI | 9-Ketononanoic acid | ChEBI | 8-Formyloctanoate | Generator | 9-Ketononanoate | Generator | 9-Oxononanoate | Generator | 9-oxo-Nonanoate | Generator |
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Chemical Formula | C9H16O3 |
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Average Molecular Weight | 172.224 |
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Monoisotopic Molecular Weight | 172.109944375 |
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IUPAC Name | 9-oxononanoic acid |
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Traditional Name | 9-oxononanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CCCCCCCC=O |
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InChI Identifier | InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12) |
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InChI Key | WLGDDELKYAWBBL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 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 | Medium-chain fatty acids |
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Alternative Parents | |
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Substituents | - Medium-chain fatty acid
- Straight chain fatty acid
- Alpha-hydrogen aldehyde
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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 | Not Available |
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Process | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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9-Oxo-nonanoic acid,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCCCCCC=O | 1581.0 | Semi standard non polar | 33892256 | 9-Oxo-nonanoic acid,1TMS,isomer #2 | C[Si](C)(C)OC=CCCCCCCC(=O)O | 1680.3 | Semi standard non polar | 33892256 | 9-Oxo-nonanoic acid,2TMS,isomer #1 | C[Si](C)(C)OC=CCCCCCCC(=O)O[Si](C)(C)C | 1758.5 | Semi standard non polar | 33892256 | 9-Oxo-nonanoic acid,2TMS,isomer #1 | C[Si](C)(C)OC=CCCCCCCC(=O)O[Si](C)(C)C | 1736.6 | Standard non polar | 33892256 | 9-Oxo-nonanoic acid,2TMS,isomer #1 | C[Si](C)(C)OC=CCCCCCCC(=O)O[Si](C)(C)C | 1802.0 | Standard polar | 33892256 | 9-Oxo-nonanoic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCC=O | 1811.8 | Semi standard non polar | 33892256 | 9-Oxo-nonanoic acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC=CCCCCCCC(=O)O | 1919.3 | Semi standard non polar | 33892256 | 9-Oxo-nonanoic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C | 2198.8 | Semi standard non polar | 33892256 | 9-Oxo-nonanoic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C | 2166.0 | Standard non polar | 33892256 | 9-Oxo-nonanoic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C | 2042.4 | Standard polar | 33892256 |
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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 - 9-Oxo-nonanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-05r3-9300000000-3ca0fdf9f18c874f3f87 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Oxo-nonanoic acid GC-MS (1 TMS) - 70eV, Positive | splash10-00g0-9720000000-4de47dafd69907ec18d3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Oxo-nonanoic 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 - 9-Oxo-nonanoic acid LC-ESI-QTOF 6V, negative-QTOF | splash10-004i-1900000000-5c63ce21f6ad8c7b8d2f | 2020-07-21 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 9-Oxo-nonanoic acid 6V, Negative-QTOF | splash10-004i-1900000000-466d99a6ce02b252155e | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Oxo-nonanoic acid 10V, Negative-QTOF | splash10-00di-0900000000-e241dbd089ab81576fc6 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Oxo-nonanoic acid 20V, Negative-QTOF | splash10-0uml-1900000000-9cf5a738610285626e91 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Oxo-nonanoic acid 40V, Negative-QTOF | splash10-0006-9100000000-2e6d971d83892292a7ed | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Oxo-nonanoic acid 10V, Positive-QTOF | splash10-0a4i-0900000000-94a0fad0aeedd09445c5 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Oxo-nonanoic acid 20V, Positive-QTOF | splash10-0a4i-4900000000-7f183c2043e913bac62f | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Oxo-nonanoic acid 40V, Positive-QTOF | splash10-0a5c-9000000000-073ae5119a4ca24443ab | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Oxo-nonanoic acid 10V, Positive-QTOF | splash10-001i-9500000000-0bc01618d60aeea2bd54 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Oxo-nonanoic acid 20V, Positive-QTOF | splash10-067i-9000000000-f4733ae0f68f5b47120a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Oxo-nonanoic acid 40V, Positive-QTOF | splash10-05mo-9000000000-8799ff5aa6e55a5c9613 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Oxo-nonanoic acid 10V, Negative-QTOF | splash10-00di-0900000000-6b6cc65f545584d290a5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Oxo-nonanoic acid 20V, Negative-QTOF | splash10-0umr-2900000000-f3331073c64614562497 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Oxo-nonanoic acid 40V, Negative-QTOF | splash10-0006-9100000000-0d79708302f92991ed1b | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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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 | 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 | C16322 |
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BioCyc ID | CPD-8686 |
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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 | Not Available |
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PDB ID | Not Available |
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ChEBI ID | 78700 |
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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 | - Ren R, Hashimoto T, Mizuno M, Takigawa H, Yoshida M, Azuma T, Kanazawa K: A lipid peroxidation product 9-oxononanoic acid induces phospholipase A2 activity and thromboxane A2 production in human blood. J Clin Biochem Nutr. 2013 May;52(3):228-33. doi: 10.3164/jcbn.12-110. Epub 2013 May 1. [PubMed:23704812 ]
- 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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