Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-10 22:13:01 UTC |
---|
Update Date | 2021-09-26 22:53:22 UTC |
---|
HMDB ID | HMDB0245113 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Phenylethylmalonamide |
---|
Description | Phenylethylmalonamide, also known as PEMA or ethylphenylmalonamide, belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Phenylethylmalonamide is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on Phenylethylmalonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phenylethylmalonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phenylethylmalonamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | CCC(C(O)=N)(C(O)=N)C1=CC=CC=C1 InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15) |
---|
Synonyms | Value | Source |
---|
2-Phenyl-2-ethylmalondiamide | Kegg | PEMA | Kegg | Phenylethylmalondiamide | HMDB | 2 Ethyl 2 phenylmalonamide | HMDB | Ethylphenylmalonamide | HMDB | 2-Ethyl-2-phenylmalonamide | HMDB | Phenylethylmalonamide | MeSH |
|
---|
Chemical Formula | C11H14N2O2 |
---|
Average Molecular Weight | 206.245 |
---|
Monoisotopic Molecular Weight | 206.105527699 |
---|
IUPAC Name | 2-ethyl-2-phenylpropanediimidic acid |
---|
Traditional Name | phenylethylmalondiamide |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC(C(O)=N)(C(O)=N)C1=CC=CC=C1 |
---|
InChI Identifier | InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15) |
---|
InChI Key | JFZHPFOXAAIUMB-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Phenylacetamides |
---|
Direct Parent | Phenylacetamides |
---|
Alternative Parents | |
---|
Substituents | - Phenylacetamide
- Phenylpropane
- Fatty amide
- Fatty acyl
- Carboxamide group
- Primary carboxylic acid amide
- Carboxylic acid derivative
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | |
---|
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 |
---|
Phenylethylmalonamide,3TMS,isomer #1 | CCC(C(=N)O[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1 | 1867.2 | Semi standard non polar | 33892256 | Phenylethylmalonamide,3TMS,isomer #1 | CCC(C(=N)O[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1 | 1927.1 | Standard non polar | 33892256 | Phenylethylmalonamide,3TMS,isomer #1 | CCC(C(=N)O[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1 | 2317.7 | Standard polar | 33892256 | Phenylethylmalonamide,3TMS,isomer #2 | CCC(C(O)=N[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1 | 1861.4 | Semi standard non polar | 33892256 | Phenylethylmalonamide,3TMS,isomer #2 | CCC(C(O)=N[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1 | 1784.7 | Standard non polar | 33892256 | Phenylethylmalonamide,3TMS,isomer #2 | CCC(C(O)=N[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1 | 2417.8 | Standard polar | 33892256 | Phenylethylmalonamide,4TMS,isomer #1 | CCC(C(=N[Si](C)(C)C)O[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1 | 1872.5 | Semi standard non polar | 33892256 | Phenylethylmalonamide,4TMS,isomer #1 | CCC(C(=N[Si](C)(C)C)O[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1 | 1816.3 | Standard non polar | 33892256 | Phenylethylmalonamide,4TMS,isomer #1 | CCC(C(=N[Si](C)(C)C)O[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1 | 2154.7 | Standard polar | 33892256 | Phenylethylmalonamide,3TBDMS,isomer #1 | CCC(C(=N)O[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 2522.6 | Semi standard non polar | 33892256 | Phenylethylmalonamide,3TBDMS,isomer #1 | CCC(C(=N)O[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 2484.8 | Standard non polar | 33892256 | Phenylethylmalonamide,3TBDMS,isomer #1 | CCC(C(=N)O[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 2608.2 | Standard polar | 33892256 | Phenylethylmalonamide,3TBDMS,isomer #2 | CCC(C(O)=N[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 2505.6 | Semi standard non polar | 33892256 | Phenylethylmalonamide,3TBDMS,isomer #2 | CCC(C(O)=N[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 2322.6 | Standard non polar | 33892256 | Phenylethylmalonamide,3TBDMS,isomer #2 | CCC(C(O)=N[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 2702.6 | Standard polar | 33892256 | Phenylethylmalonamide,4TBDMS,isomer #1 | CCC(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 2681.1 | Semi standard non polar | 33892256 | Phenylethylmalonamide,4TBDMS,isomer #1 | CCC(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 2480.6 | Standard non polar | 33892256 | Phenylethylmalonamide,4TBDMS,isomer #1 | CCC(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 2569.3 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-004l-5900000000-a01437a83881a8d80b54 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Experimental LC-MS/MS | LC-MS/MS Spectrum - Phenylethylmalonamide 50V, Positive-QTOF | splash10-014i-0900000000-ae87bb377427504d2b4c | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phenylethylmalonamide 20V, Positive-QTOF | splash10-03di-0900000000-804dffa6e513c805401e | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phenylethylmalonamide 10V, Positive-QTOF | splash10-08fr-0950000000-e9ab96dfd4641f17db56 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phenylethylmalonamide 30V, Positive-QTOF | splash10-02u0-0900000000-2a0ede635d9c68558401 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phenylethylmalonamide 40V, Positive-QTOF | splash10-014i-0900000000-f92b6acef869a013bee2 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 10V, Positive-QTOF | splash10-0a4i-0490000000-84be09186f7fc9ba19c0 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 20V, Positive-QTOF | splash10-01vo-0910000000-349ae4b2d7fb3196357d | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 40V, Positive-QTOF | splash10-0096-6900000000-cb0bf0654311d11a4e14 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 10V, Negative-QTOF | splash10-0bt9-0980000000-577e0a49d1886d717de1 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 20V, Negative-QTOF | splash10-03di-0910000000-568bb75680838acd148a | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 40V, Negative-QTOF | splash10-001l-9800000000-9c77ccedd4c7e9d29f4d | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 10V, Positive-QTOF | splash10-0a4i-0290000000-ea2135684441d0cbb203 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 20V, Positive-QTOF | splash10-056u-9750000000-4c0495a4c1a2f6130024 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 40V, Positive-QTOF | splash10-014i-4900000000-7794f1b596a5d0680c53 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 10V, Negative-QTOF | splash10-0a4i-1290000000-adad22e539c86566257d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 20V, Negative-QTOF | splash10-0006-9100000000-82b4a8e3cbbaea419bda | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 40V, Negative-QTOF | splash10-0006-9100000000-81fec1fedd80acb399e7 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|