Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2013-06-18 18:49:54 UTC |
---|
Update Date | 2023-02-21 17:30:10 UTC |
---|
HMDB ID | HMDB0060683 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 2-n-Propyl-4-oxopentanoic acid |
---|
Description | 2-n-Propyl-4-oxopentanoic acid is a metabolite of valproic acid. Valproic acid (VPA) is a chemical compound and an acid that has found clinical use as an anticonvulsant and mood-stabilizing drug, primarily in the treatment of epilepsy, bipolar disorder, and, less commonly, major depression. It is also used to treat migraine headaches and schizophrenia. VPA is a liquid at room temperature, but it can be reacted with a base such as sodium hydroxide to form the salt sodium valproate, which is a solid. (Wikipedia) |
---|
Structure | InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11) |
---|
Synonyms | Value | Source |
---|
4-Oxovalproic acid | Kegg | 4-Keto-vpa | Kegg | 4-Oxovalproate | Generator | 2-N-Propyl-4-oxopentanoate | Generator |
|
---|
Chemical Formula | C8H14O3 |
---|
Average Molecular Weight | 158.195 |
---|
Monoisotopic Molecular Weight | 158.094294314 |
---|
IUPAC Name | 4-oxo-2-propylpentanoic acid |
---|
Traditional Name | 4-Keto-VPA |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCC(CC(C)=O)C(O)=O |
---|
InChI Identifier | InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11) |
---|
InChI Key | HJRMYVTYHORJKC-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Keto acids and derivatives |
---|
Sub Class | Gamma-keto acids and derivatives |
---|
Direct Parent | Gamma-keto acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Gamma-keto acid
- Methyl-branched fatty acid
- Short-chain keto acid
- Branched fatty acid
- Fatty acyl
- Ketone
- Monocarboxylic 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 | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
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-n-Propyl-4-oxopentanoic acid,1TMS,isomer #1 | CCCC(CC(C)=O)C(=O)O[Si](C)(C)C | 1273.6 | Semi standard non polar | 33892256 | 2-n-Propyl-4-oxopentanoic acid,1TMS,isomer #2 | CCCC(C=C(C)O[Si](C)(C)C)C(=O)O | 1397.9 | Semi standard non polar | 33892256 | 2-n-Propyl-4-oxopentanoic acid,1TMS,isomer #3 | C=C(CC(CCC)C(=O)O)O[Si](C)(C)C | 1359.8 | Semi standard non polar | 33892256 | 2-n-Propyl-4-oxopentanoic acid,2TMS,isomer #1 | CCCC(C=C(C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1450.2 | Semi standard non polar | 33892256 | 2-n-Propyl-4-oxopentanoic acid,2TMS,isomer #1 | CCCC(C=C(C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1406.9 | Standard non polar | 33892256 | 2-n-Propyl-4-oxopentanoic acid,2TMS,isomer #1 | CCCC(C=C(C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1459.3 | Standard polar | 33892256 | 2-n-Propyl-4-oxopentanoic acid,2TMS,isomer #2 | C=C(CC(CCC)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1418.9 | Semi standard non polar | 33892256 | 2-n-Propyl-4-oxopentanoic acid,2TMS,isomer #2 | C=C(CC(CCC)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1443.0 | Standard non polar | 33892256 | 2-n-Propyl-4-oxopentanoic acid,2TMS,isomer #2 | C=C(CC(CCC)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1471.6 | Standard polar | 33892256 | 2-n-Propyl-4-oxopentanoic acid,1TBDMS,isomer #1 | CCCC(CC(C)=O)C(=O)O[Si](C)(C)C(C)(C)C | 1504.9 | Semi standard non polar | 33892256 | 2-n-Propyl-4-oxopentanoic acid,1TBDMS,isomer #2 | CCCC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O | 1636.8 | Semi standard non polar | 33892256 | 2-n-Propyl-4-oxopentanoic acid,1TBDMS,isomer #3 | C=C(CC(CCC)C(=O)O)O[Si](C)(C)C(C)(C)C | 1583.8 | Semi standard non polar | 33892256 | 2-n-Propyl-4-oxopentanoic acid,2TBDMS,isomer #1 | CCCC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 1908.7 | Semi standard non polar | 33892256 | 2-n-Propyl-4-oxopentanoic acid,2TBDMS,isomer #1 | CCCC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 1853.5 | Standard non polar | 33892256 | 2-n-Propyl-4-oxopentanoic acid,2TBDMS,isomer #1 | CCCC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 1794.7 | Standard polar | 33892256 | 2-n-Propyl-4-oxopentanoic acid,2TBDMS,isomer #2 | C=C(CC(CCC)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1873.8 | Semi standard non polar | 33892256 | 2-n-Propyl-4-oxopentanoic acid,2TBDMS,isomer #2 | C=C(CC(CCC)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1868.2 | Standard non polar | 33892256 | 2-n-Propyl-4-oxopentanoic acid,2TBDMS,isomer #2 | C=C(CC(CCC)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1811.0 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2-n-Propyl-4-oxopentanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9200000000-1bf9135c5fdb356b89f6 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-n-Propyl-4-oxopentanoic acid GC-MS (1 TMS) - 70eV, Positive | splash10-0006-9200000000-b4bf3b0be34b2b9cc618 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-n-Propyl-4-oxopentanoic 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-n-Propyl-4-oxopentanoic acid 10V, Positive-QTOF | splash10-0a4l-1900000000-c9fe0c162cc9d094f5ed | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-n-Propyl-4-oxopentanoic acid 20V, Positive-QTOF | splash10-052f-9800000000-71519be759b69e835e47 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-n-Propyl-4-oxopentanoic acid 40V, Positive-QTOF | splash10-052g-9100000000-328f7640ed8dab5a3f08 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-n-Propyl-4-oxopentanoic acid 10V, Negative-QTOF | splash10-0a4i-0900000000-00228038be56fd38299c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-n-Propyl-4-oxopentanoic acid 20V, Negative-QTOF | splash10-0bt9-5900000000-7d5669fb3edc8d8d764d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-n-Propyl-4-oxopentanoic acid 40V, Negative-QTOF | splash10-0a4i-9100000000-e91fedd0dcff338a338e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-n-Propyl-4-oxopentanoic acid 10V, Positive-QTOF | splash10-02td-9500000000-749bf5c0521fd451f472 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-n-Propyl-4-oxopentanoic acid 20V, Positive-QTOF | splash10-00kg-9100000000-7ed49266f4dd55f8b4b1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-n-Propyl-4-oxopentanoic acid 40V, Positive-QTOF | splash10-052f-9000000000-575e3c8da2510e17a628 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-n-Propyl-4-oxopentanoic acid 10V, Negative-QTOF | splash10-066r-1900000000-9f5207e93205e5504d40 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-n-Propyl-4-oxopentanoic acid 20V, Negative-QTOF | splash10-0006-9300000000-e126a27e783f8fdb0d94 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-n-Propyl-4-oxopentanoic acid 40V, Negative-QTOF | splash10-0a4l-9000000000-7e312b33aef87b5fae1f | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
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 |
|
---|