Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2013-02-26 19:02:40 UTC |
---|
Update Date | 2022-09-22 18:34:27 UTC |
---|
HMDB ID | HMDB0059760 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 2,4-Dimethylpimelic acid |
---|
Description | 2,4-Dimethylpimelic acid 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. 2,4-Dimethylpimelic acid is a weakly acidic compound (based on its pKa). |
---|
Structure | InChI=1S/C9H16O4/c1-6(3-4-8(10)11)5-7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13) |
---|
Synonyms | Value | Source |
---|
2,4-Dimethylpimelate | Generator | 2,4-Dimethylheptanedioate | Generator |
|
---|
Chemical Formula | C9H16O4 |
---|
Average Molecular Weight | 188.2209 |
---|
Monoisotopic Molecular Weight | 188.104859 |
---|
IUPAC Name | 2,4-dimethylheptanedioic acid |
---|
Traditional Name | 2,4-dimethylheptanedioic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(CCC(O)=O)CC(C)C(O)=O |
---|
InChI Identifier | InChI=1S/C9H16O4/c1-6(3-4-8(10)11)5-7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13) |
---|
InChI Key | TVWOTZQAXZHSLO-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty acids and conjugates |
---|
Direct Parent | Medium-chain fatty acids |
---|
Alternative Parents | |
---|
Substituents | - Medium-chain fatty acid
- Methyl-branched fatty acid
- 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
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
2,4-Dimethylpimelic acid,1TMS,isomer #1 | CC(CCC(=O)O[Si](C)(C)C)CC(C)C(=O)O | 1583.9 | Semi standard non polar | 33892256 | 2,4-Dimethylpimelic acid,1TMS,isomer #2 | CC(CCC(=O)O)CC(C)C(=O)O[Si](C)(C)C | 1577.5 | Semi standard non polar | 33892256 | 2,4-Dimethylpimelic acid,2TMS,isomer #1 | CC(CCC(=O)O[Si](C)(C)C)CC(C)C(=O)O[Si](C)(C)C | 1624.1 | Semi standard non polar | 33892256 | 2,4-Dimethylpimelic acid,1TBDMS,isomer #1 | CC(CCC(=O)O[Si](C)(C)C(C)(C)C)CC(C)C(=O)O | 1828.4 | Semi standard non polar | 33892256 | 2,4-Dimethylpimelic acid,1TBDMS,isomer #2 | CC(CCC(=O)O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C | 1829.9 | Semi standard non polar | 33892256 | 2,4-Dimethylpimelic acid,2TBDMS,isomer #1 | CC(CCC(=O)O[Si](C)(C)C(C)(C)C)CC(C)C(=O)O[Si](C)(C)C(C)(C)C | 2069.3 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Dimethylpimelic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9700000000-4d130c92f423ba24bbed | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Dimethylpimelic acid GC-MS (2 TMS) - 70eV, Positive | splash10-00y3-9341000000-f77c5e1d307443a60574 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Dimethylpimelic 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 |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 10V, Positive-QTOF | splash10-00di-0900000000-90299a72a9d42cce0fef | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 20V, Positive-QTOF | splash10-00fu-4900000000-7c6ad26e5b67014bc93a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 40V, Positive-QTOF | splash10-05o1-9100000000-47fa3e2d0ab692da4034 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 10V, Negative-QTOF | splash10-000i-0900000000-29a76116d1afc488c4cd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 20V, Negative-QTOF | splash10-00mx-2900000000-eeba53fe21ae52db4885 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 40V, Negative-QTOF | splash10-0a4l-9300000000-30317719021f23ba9d48 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 10V, Negative-QTOF | splash10-000f-0900000000-0d09fd5caa0814d50076 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 20V, Negative-QTOF | splash10-0006-3900000000-d20e9ee578ac779428c2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 40V, Negative-QTOF | splash10-052b-9100000000-a82e67e6947d549a6270 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 10V, Positive-QTOF | splash10-003r-9800000000-e05f90213df7622e29c7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 20V, Positive-QTOF | splash10-0159-9100000000-d0cd9c1883d598c7f81b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethylpimelic acid 40V, Positive-QTOF | splash10-0aou-9000000000-31ceb094a34016242c09 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
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 |
|
---|