Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2008-10-15 12:12:16 UTC |
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Update Date | 2023-02-21 17:17:26 UTC |
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HMDB ID | HMDB0010724 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Oxodecanoic acid |
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Description | 3-Oxodecanoic acid, also known as 3-oxodecanoate or beta-ketocapric acid, belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxodecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Oxodecanoic acid exists in all eukaryotes, ranging from yeast to humans. Within humans, 3-oxodecanoic acid participates in a number of enzymatic reactions. In particular, 3-oxodecanoic acid can be biosynthesized from caprylic acid and malonic acid through the action of the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In addition, 3-oxodecanoic acid can be converted into (R)-3-hydroxydecanoic acid; which is mediated by the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In humans, 3-oxodecanoic acid is involved in fatty acid biosynthesis. Specifically, 3-Oxodecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl- synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. 3-Oxodecanoic acid is an intermediate in fatty acid biosynthesis. |
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Structure | InChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13) |
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Synonyms | Value | Source |
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3-Oxodecanoate | Generator | 3-Ketodecanoic acid | HMDB | 3-Oxocapric acid | HMDB | beta-Ketocapric acid | HMDB | beta-Ketodecanoic acid | HMDB | beta-Oxodecanoic acid | HMDB | 3-Ketodecanoate | HMDB | 3-Oxocaprate | HMDB | b-Ketocaprate | HMDB | b-Ketocapric acid | HMDB | beta-Ketocaprate | HMDB | Β-ketocaprate | HMDB | Β-ketocapric acid | HMDB | b-Ketodecanoate | HMDB | b-Ketodecanoic acid | HMDB | beta-Ketodecanoate | HMDB | Β-ketodecanoate | HMDB | Β-ketodecanoic acid | HMDB | b-Oxodecanoate | HMDB | b-Oxodecanoic acid | HMDB | beta-Oxodecanoate | HMDB | Β-oxodecanoate | HMDB | Β-oxodecanoic acid | HMDB |
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Chemical Formula | C10H18O3 |
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Average Molecular Weight | 186.2481 |
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Monoisotopic Molecular Weight | 186.125594442 |
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IUPAC Name | 3-oxodecanoic acid |
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Traditional Name | 3-oxodecanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCC(=O)CC(O)=O |
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InChI Identifier | InChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13) |
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InChI Key | YXTHWTPUTHTODU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Keto acids and derivatives |
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Sub Class | Medium-chain keto acids and derivatives |
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Direct Parent | Medium-chain keto acids and derivatives |
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Alternative Parents | |
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Substituents | - Medium-chain keto acid
- Beta-keto acid
- 1,3-dicarbonyl compound
- Beta-hydroxy ketone
- 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 | Not Available |
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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 | Solid |
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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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3-Oxodecanoic acid,1TMS,isomer #1 | CCCCCCCC(=O)CC(=O)O[Si](C)(C)C | 1556.9 | Semi standard non polar | 33892256 | 3-Oxodecanoic acid,1TMS,isomer #2 | CCCCCCCC(=CC(=O)O)O[Si](C)(C)C | 1693.1 | Semi standard non polar | 33892256 | 3-Oxodecanoic acid,1TMS,isomer #3 | CCCCCCC=C(CC(=O)O)O[Si](C)(C)C | 1642.6 | Semi standard non polar | 33892256 | 3-Oxodecanoic acid,2TMS,isomer #1 | CCCCCCCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1721.4 | Semi standard non polar | 33892256 | 3-Oxodecanoic acid,2TMS,isomer #1 | CCCCCCCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1725.2 | Standard non polar | 33892256 | 3-Oxodecanoic acid,2TMS,isomer #1 | CCCCCCCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1724.6 | Standard polar | 33892256 | 3-Oxodecanoic acid,2TMS,isomer #2 | CCCCCCC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1707.6 | Semi standard non polar | 33892256 | 3-Oxodecanoic acid,2TMS,isomer #2 | CCCCCCC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1725.4 | Standard non polar | 33892256 | 3-Oxodecanoic acid,2TMS,isomer #2 | CCCCCCC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1745.6 | Standard polar | 33892256 | 3-Oxodecanoic acid,1TBDMS,isomer #1 | CCCCCCCC(=O)CC(=O)O[Si](C)(C)C(C)(C)C | 1775.4 | Semi standard non polar | 33892256 | 3-Oxodecanoic acid,1TBDMS,isomer #2 | CCCCCCCC(=CC(=O)O)O[Si](C)(C)C(C)(C)C | 1921.2 | Semi standard non polar | 33892256 | 3-Oxodecanoic acid,1TBDMS,isomer #3 | CCCCCCC=C(CC(=O)O)O[Si](C)(C)C(C)(C)C | 1882.0 | Semi standard non polar | 33892256 | 3-Oxodecanoic acid,2TBDMS,isomer #1 | CCCCCCCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2176.5 | Semi standard non polar | 33892256 | 3-Oxodecanoic acid,2TBDMS,isomer #1 | CCCCCCCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2117.9 | Standard non polar | 33892256 | 3-Oxodecanoic acid,2TBDMS,isomer #1 | CCCCCCCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2023.0 | Standard polar | 33892256 | 3-Oxodecanoic acid,2TBDMS,isomer #2 | CCCCCCC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2157.3 | Semi standard non polar | 33892256 | 3-Oxodecanoic acid,2TBDMS,isomer #2 | CCCCCCC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2122.1 | Standard non polar | 33892256 | 3-Oxodecanoic acid,2TBDMS,isomer #2 | CCCCCCC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2033.7 | Standard 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 - 3-Oxodecanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-9000000000-83ff5ecff744239360dd | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Oxodecanoic acid GC-MS (1 TMS) - 70eV, Positive | splash10-0076-9120000000-de558654aa558b779dcf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Oxodecanoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Oxodecanoic 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 - 3-Oxodecanoic acid 10V, Positive-QTOF | splash10-00kr-0900000000-62fce47e373a95c976a0 | 2016-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 20V, Positive-QTOF | splash10-00rl-6900000000-2b38aa0e683ccc18cbae | 2016-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 40V, Positive-QTOF | splash10-052f-9000000000-72cf36b230641aae5250 | 2016-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 10V, Negative-QTOF | splash10-000l-1900000000-0cee162f253fe64b7f55 | 2016-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 20V, Negative-QTOF | splash10-052f-4900000000-4d1343dcb4fa11eb43ae | 2016-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 40V, Negative-QTOF | splash10-0a4l-9300000000-d439552084d000fb7654 | 2016-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 10V, Negative-QTOF | splash10-000i-1900000000-2cdabb3d592eb4eea153 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 20V, Negative-QTOF | splash10-0a4i-9100000000-ec0d7aebae71346103d2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 40V, Negative-QTOF | splash10-0006-9000000000-0a32d9e406e91b1c1387 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 10V, Positive-QTOF | splash10-0a6s-9300000000-f26e97062c7f6a7d05e9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 20V, Positive-QTOF | splash10-0aov-9000000000-9d723b41bbc514fd2b47 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 40V, Positive-QTOF | splash10-0a4l-9000000000-5a12c1a625e1296c6420 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-21 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-21 | 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]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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