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 17:40:11 UTC |
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Update Date | 2022-03-07 02:52:46 UTC |
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HMDB ID | HMDB0030980 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 10-Oxooctadecanoic acid |
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Description | 10-Oxooctadecanoic 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. Based on a literature review a small amount of articles have been published on 10-Oxooctadecanoic acid. |
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Structure | CCCCCCCCC(=O)CCCCCCCCC(O)=O InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21) |
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Synonyms | Value | Source |
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10-Oxooctadecanoate | Generator | 10-Ketostearic acid | HMDB, MeSH | 10-Oxostearic acid | HMDB | AHPBA deriv. 43 | HMDB | 10-Keto stearate | Generator | Ketostearic acid | MeSH |
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Chemical Formula | C18H34O3 |
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Average Molecular Weight | 298.4608 |
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Monoisotopic Molecular Weight | 298.250794954 |
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IUPAC Name | 10-oxooctadecanoic acid |
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Traditional Name | 10-keto stearic acid |
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CAS Registry Number | 4158-12-7 |
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SMILES | CCCCCCCCC(=O)CCCCCCCCC(O)=O |
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InChI Identifier | InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21) |
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InChI Key | BGKROBBCCGUUCF-UHFFFAOYSA-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
- Keto fatty acid
- Ketone
- 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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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 | Property | Value | Reference |
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Melting Point | 76 °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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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10-Oxooctadecanoic acid,1TMS,isomer #1 | CCCCCCCCC(=O)CCCCCCCCC(=O)O[Si](C)(C)C | 2415.4 | Semi standard non polar | 33892256 | 10-Oxooctadecanoic acid,1TMS,isomer #2 | CCCCCCCCC(=CCCCCCCCC(=O)O)O[Si](C)(C)C | 2498.2 | Semi standard non polar | 33892256 | 10-Oxooctadecanoic acid,1TMS,isomer #3 | CCCCCCCC=C(CCCCCCCCC(=O)O)O[Si](C)(C)C | 2500.1 | Semi standard non polar | 33892256 | 10-Oxooctadecanoic acid,2TMS,isomer #1 | CCCCCCCCC(=CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2531.6 | Semi standard non polar | 33892256 | 10-Oxooctadecanoic acid,2TMS,isomer #1 | CCCCCCCCC(=CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2499.6 | Standard non polar | 33892256 | 10-Oxooctadecanoic acid,2TMS,isomer #2 | CCCCCCCC=C(CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2533.4 | Semi standard non polar | 33892256 | 10-Oxooctadecanoic acid,2TMS,isomer #2 | CCCCCCCC=C(CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2500.5 | Standard non polar | 33892256 | 10-Oxooctadecanoic acid,1TBDMS,isomer #1 | CCCCCCCCC(=O)CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C | 2670.5 | Semi standard non polar | 33892256 | 10-Oxooctadecanoic acid,1TBDMS,isomer #2 | CCCCCCCCC(=CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 2745.1 | Semi standard non polar | 33892256 | 10-Oxooctadecanoic acid,1TBDMS,isomer #3 | CCCCCCCC=C(CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 2746.5 | Semi standard non polar | 33892256 | 10-Oxooctadecanoic acid,2TBDMS,isomer #1 | CCCCCCCCC(=CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3037.8 | Semi standard non polar | 33892256 | 10-Oxooctadecanoic acid,2TBDMS,isomer #1 | CCCCCCCCC(=CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2821.9 | Standard non polar | 33892256 | 10-Oxooctadecanoic acid,2TBDMS,isomer #2 | CCCCCCCC=C(CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3038.2 | Semi standard non polar | 33892256 | 10-Oxooctadecanoic acid,2TBDMS,isomer #2 | CCCCCCCC=C(CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2822.3 | Standard non polar | 33892256 |
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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 - 10-Oxooctadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-5910000000-9e410d67ada2ffecaa54 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 10-Oxooctadecanoic acid GC-MS (1 TMS) - 70eV, Positive | splash10-0006-6940000000-f7731b5f032e87578b25 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 10-Oxooctadecanoic 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 - 10-Oxooctadecanoic acid 10V, Positive-QTOF | splash10-000t-0190000000-9c00f22834d883bd3817 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Oxooctadecanoic acid 20V, Positive-QTOF | splash10-0f7k-9880000000-1e8fc66636aaf1fac9f2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Oxooctadecanoic acid 40V, Positive-QTOF | splash10-06r7-9410000000-faf205a1036af043a0cb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Oxooctadecanoic acid 10V, Negative-QTOF | splash10-0002-0190000000-8ef870c8d350924f5a26 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Oxooctadecanoic acid 20V, Negative-QTOF | splash10-0f6t-1790000000-8859ad02692147f3a2c3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Oxooctadecanoic acid 40V, Negative-QTOF | splash10-0a4i-9710000000-84f230f92e2855b44c6c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Oxooctadecanoic acid 10V, Negative-QTOF | splash10-0002-0090000000-74e94d5c81ec537c8afe | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Oxooctadecanoic acid 20V, Negative-QTOF | splash10-002b-1190000000-ac3a8264769656c75f1a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Oxooctadecanoic acid 40V, Negative-QTOF | splash10-002f-9840000000-ba6faea22f004ea3af13 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Oxooctadecanoic acid 10V, Positive-QTOF | splash10-01qa-0190000000-f607a7b9b9f2e235eb46 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Oxooctadecanoic acid 20V, Positive-QTOF | splash10-06rw-9650000000-b206225ae882b1824b02 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Oxooctadecanoic acid 40V, Positive-QTOF | splash10-0a4i-9100000000-4094f6c39774c6763444 | 2021-09-25 | Wishart Lab | View Spectrum |
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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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