Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2014-04-16 17:36:07 UTC |
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Update Date | 2023-02-21 17:30:24 UTC |
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HMDB ID | HMDB0061676 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,2-Dimethylglutaric acid |
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Description | 2,2-Dimethylglutaric acid belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. 2,2-Dimethylglutaric acid is a weakly acidic compound (based on its pKa). |
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Structure | InChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11) |
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Synonyms | Value | Source |
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2,2-Dimethylglutarate | Generator |
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Chemical Formula | C7H12O4 |
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Average Molecular Weight | 160.1678 |
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Monoisotopic Molecular Weight | 160.073558872 |
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IUPAC Name | 2,2-dimethylpentanedioic acid |
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Traditional Name | glutaric acid, 2,2-dimethyl- |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(CCC(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11) |
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InChI Key | BTUDGPVTCYNYLK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. |
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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 | Methyl-branched fatty acids |
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Alternative Parents | |
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Substituents | - Methyl-branched fatty acid
- Dicarboxylic 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 | 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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2,2-Dimethylglutaric acid,1TMS,isomer #1 | CC(C)(CCC(=O)O[Si](C)(C)C)C(=O)O | 1389.4 | Semi standard non polar | 33892256 | 2,2-Dimethylglutaric acid,1TMS,isomer #2 | CC(C)(CCC(=O)O)C(=O)O[Si](C)(C)C | 1346.6 | Semi standard non polar | 33892256 | 2,2-Dimethylglutaric acid,2TMS,isomer #1 | CC(C)(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1432.3 | Semi standard non polar | 33892256 | 2,2-Dimethylglutaric acid,1TBDMS,isomer #1 | CC(C)(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O | 1637.3 | Semi standard non polar | 33892256 | 2,2-Dimethylglutaric acid,1TBDMS,isomer #2 | CC(C)(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C | 1624.7 | Semi standard non polar | 33892256 | 2,2-Dimethylglutaric acid,2TBDMS,isomer #1 | CC(C)(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 1924.1 | Semi 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 - 2,2-Dimethylglutaric acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0296-9500000000-743f8cfc46f1d74276a4 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2-Dimethylglutaric acid GC-MS (2 TMS) - 70eV, Positive | splash10-0079-9330000000-2a28446fd9fc40b3e168 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2-Dimethylglutaric 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 - 2,2-Dimethylglutaric acid 10V, Positive-QTOF | splash10-03dl-1900000000-51897a3701a0832608db | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylglutaric acid 20V, Positive-QTOF | splash10-014i-8900000000-62be858fd7e450e56c52 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylglutaric acid 40V, Positive-QTOF | splash10-014i-9000000000-a3d6b47f888d819c06fd | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylglutaric acid 10V, Negative-QTOF | splash10-0a4i-0900000000-23ccfa78af1f30cd0c9b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylglutaric acid 20V, Negative-QTOF | splash10-066r-3900000000-5938a8eecee3a94ca15a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylglutaric acid 40V, Negative-QTOF | splash10-00kv-9200000000-6a426e3801b2db492ad9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylglutaric acid 10V, Negative-QTOF | splash10-014i-0900000000-ab7236ae01c3f36ffb59 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylglutaric acid 20V, Negative-QTOF | splash10-02t9-2900000000-0e9399da73e41a7592cc | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylglutaric acid 40V, Negative-QTOF | splash10-052g-9000000000-a7fbe7df65dbef46f10d | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylglutaric acid 10V, Positive-QTOF | splash10-014j-9800000000-c02762a5f34e76d33306 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylglutaric acid 20V, Positive-QTOF | splash10-0avl-9000000000-3934165ed3273b929e66 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylglutaric acid 40V, Positive-QTOF | splash10-014l-9000000000-13815f485353469c6700 | 2021-09-25 | 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, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 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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