Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 02:49:01 UTC |
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Update Date | 2021-09-23 02:49:02 UTC |
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HMDB ID | HMDB0301824 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Isoketocamphoric acid |
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Description | Isoketocamphoric acid, also known as isoketocamphate, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Isoketocamphoric acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Isoketocamphoric acid can be found in common sage, which makes isoketocamphoric acid a potential biomarker for the consumption of this food product. |
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Structure | CC(=O)C(C)(C)C(CC(O)=O)CC(O)=O InChI=1S/C10H16O5/c1-6(11)10(2,3)7(4-8(12)13)5-9(14)15/h7H,4-5H2,1-3H3,(H,12,13)(H,14,15) |
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Synonyms | Value | Source |
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3-(2-Methyl-3-oxobutan-2-yl)pentanedioate | Generator | Isoketocamphate | Generator | Isoketocamphic acid | Generator |
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Chemical Formula | C10H16O5 |
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Average Molecular Weight | 216.231 |
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Monoisotopic Molecular Weight | 216.099773622 |
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IUPAC Name | 3-(2-methyl-3-oxobutan-2-yl)pentanedioic acid |
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Traditional Name | 3-(2-methyl-3-oxobutan-2-yl)pentanedioic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C(C)(C)C(CC(O)=O)CC(O)=O |
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InChI Identifier | InChI=1S/C10H16O5/c1-6(11)10(2,3)7(4-8(12)13)5-9(14)15/h7H,4-5H2,1-3H3,(H,12,13)(H,14,15) |
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InChI Key | WLXCRBOZJKAXCC-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
- Methyl-branched fatty acid
- Branched fatty acid
- Dicarboxylic acid or derivatives
- Ketone
- 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 | Not Available |
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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Isoketocamphoric acid,3TMS,isomer #1 | C=C(O[Si](C)(C)C)C(C)(C)C(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C | 1814.2 | Semi standard non polar | 33892256 | Isoketocamphoric acid,3TMS,isomer #1 | C=C(O[Si](C)(C)C)C(C)(C)C(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C | 1801.0 | Standard non polar | 33892256 | Isoketocamphoric acid,3TMS,isomer #1 | C=C(O[Si](C)(C)C)C(C)(C)C(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C | 1891.0 | Standard polar | 33892256 | Isoketocamphoric acid,3TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C | 2501.4 | Semi standard non polar | 33892256 | Isoketocamphoric acid,3TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C | 2387.8 | Standard non polar | 33892256 | Isoketocamphoric acid,3TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C | 2302.8 | Standard polar | 33892256 |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 10V, Positive-QTOF | splash10-014j-0940000000-b95ef40b5bbaf83c9e6c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 20V, Positive-QTOF | splash10-0kmj-1900000000-ff32d8ad915dc8571588 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 40V, Positive-QTOF | splash10-03dr-2900000000-952356eca808d3e4e81e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 10V, Negative-QTOF | splash10-014i-0790000000-1d401d0a0e3e2887800b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 20V, Negative-QTOF | splash10-01b9-4940000000-e657b634a882f94c655a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 40V, Negative-QTOF | splash10-0a4i-9400000000-f1e1b803b677250a440d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 10V, Positive-QTOF | splash10-0ckj-0910000000-4ecdd8f6443713776390 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 20V, Positive-QTOF | splash10-014l-9100000000-a805e04a19ab837732c4 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 40V, Positive-QTOF | splash10-00kg-9000000000-0c0c66535ef2d25c56c3 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 10V, Negative-QTOF | splash10-014i-0090000000-3f37a3601d12de5b494e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 20V, Negative-QTOF | splash10-056r-1900000000-a39202c00d247e88df58 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 40V, Negative-QTOF | splash10-0a4l-9400000000-5321a732fe6b98199acf | 2021-10-21 | Wishart Lab | View Spectrum |
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