Record Information |
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Version | 2.0 |
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Creation Date | 2012-05-31 14:52:41 -0600 |
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Update Date | 2015-06-03 17:20:21 -0600 |
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Secondary Accession Numbers | |
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Identification |
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Name: | Phenylglyoxal |
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Description | Phenylglyoxal is a member of the chemical class known as Phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. It contains both an aldehyde and a ketone functional group. It is yellow liquid when anhydrous but readily forms a colorless crystalline hydrate. It has been used as a reagent to modify the amino acid, arginine. It is a substrate for the enzyme HcHA or Glyoxylse III. This enzyme catalyzes the conversion of methylglyoxal (MG) to D-lactate in a single glutathione (GSH)-independent step. It can also use phenylglyoxal as substrate and generate phenylactate. |
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Structure | |
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Synonyms: | - α-oxobenzeneacetaldehyde
- 2-Oxo-2-phenylacetaldehyde
- a-Oxobenzeneacetaldehyde
- Alpha-Oxobenzeneacetaldehyde
- Benzeneacetaldehyde, α-oxo-, monohydrate
- Benzeneacetaldehyde, α-oxo-, monohydric acid
- Benzeneacetaldehyde, a-oxo
- Benzeneacetaldehyde, a-oxo-, monohydrate
- Benzeneacetaldehyde, a-oxo-, monohydric acid
- Benzeneacetaldehyde, alpha-oxo
- Benzeneacetaldehyde, alpha-oxo-, monohydrate
- Benzeneacetaldehyde, alpha-oxo-, monohydric acid
- Benzeneacetaldehyde, α-oxo
- Benzeneacetaldehyde, α-oxo-, monohydrate
- Benzeneacetaldehyde, α-oxo-, monohydric acid
- Benzoylcarboxaldehyde
- Benzoylformaldehyde
- Glyoxal, phenyl-
- Oxo(phenyl)acetaldehyde
- Phenyl-Glyoxal
- Phenylethanedione
- Phenylglyoxal
- α-Oxobenzeneacetaldehyde
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Chemical Formula: | C8H6O2 |
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Weight: | Average: 134.132 Monoisotopic: 134.036779436 |
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InChI Key: | OJUGVDODNPJEEC-UHFFFAOYSA-N |
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InChI: | InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H |
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CAS number: | 1074-12-0 |
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IUPAC Name: | 2-oxo-2-phenylacetaldehyde |
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Traditional IUPAC Name: | phenylglyoxal |
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SMILES: | O=CC(=O)C1=CC=CC=C1 |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenylacetaldehydes |
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Direct Parent | Phenylacetaldehydes |
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Alternative Parents | |
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Substituents | - Phenylacetaldehyde
- Aryl ketone
- Benzoyl
- Alpha-ketoaldehyde
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Physical Properties |
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State: | Solid |
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Charge: | 0 |
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Melting point: | 76-79 °C (hydrate) |
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Experimental Properties: | |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations: | Cytoplasm |
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Reactions: | |
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SMPDB Pathways: | Not Available |
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KEGG Pathways: | Not Available |
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EcoCyc Pathways: | Not Available |
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Concentrations |
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| Not Available |
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Spectra |
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Spectra: | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-1900000000-feebf6828b7d7a986412 | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-0da9863845ac80a79bc4 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-2900000000-3993b9e36bd0e1df8f8a | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9000000000-9e6afa995f5f44145d2e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-72cf846fa012eba48134 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-4900000000-a9525c4588c184fbddcd | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-b9f50b78ecb7cc2a2402 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0550-3900000000-a5702883d5a5ca5a6183 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-4900000000-860717ec8d54f5e8e4d1 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9100000000-fbc40c541fd66ff3470d | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a59-0900000000-b3d6c02c7001060eb967 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-057i-4900000000-9eece03c1aa0314a585e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-28ca63be4b8994c5b32c | View in MoNA |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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References |
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References: | - Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882
- van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. Pubmed: 17765195
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Synthesis Reference: | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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Links |
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External Links: | |
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