Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2120)
Drug Name
Phenylglyoxal
Synonyms
Benzeneacetaldehyde, .alpha.-oxo-; OJUGVDODNPJEEC-UHFFFAOYSA-N; Oxo(phenyl)acetaldehyde; Oxo-phenyl-acetaldehyde; Phenyl glyoxal; alpha-oxobenzeneacetaldehyde; benzoylcarboxaldehyde; benzoylformaldehyde; glyoxal, phenyl-; phenylethanedione; phenylglyoxal; 1074-12-0; 2-oxo-2-phenyl-acetaldehyde; 2-oxo-2-phenylacetaldehyde; AI3-22132; BRN 1854721; CCRIS 966; CHEBI:88868; EINECS 214-036-1; MFCD00006959; N45G3015PA; NSC 156299; NSC 26909; NSC627436; UNII-N45G3015PA; benzeneacetaldehyde, alpha-oxo-, monohydrate
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 134.13 Topological Polar Surface Area 34.1
Heavy Atom Count 10 Rotatable Bond Count 2
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
14090
ChEBI ID
CHEBI:88868
CAS Number
1074-12-0
Formula
C8H6O2
Canonical SMILES
C1=CC=C(C=C1)C(=O)C=O
InChI
1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H
InChIKey
OJUGVDODNPJEEC-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
2-hydroxyphenylacetaldehyde DM014786 N. A. Reduction - Reduction 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004585 Phenylglyoxal 2-hydroxyphenylacetaldehyde Reduction - Reduction FASN [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Fatty acid synthase (FASN) DMEN219 Homo sapiens
A0A0U1RQF0_HUMAN
1.1.1.100
[2]
Maillard deglycase (PARK7) DME0544 Homo sapiens
PARK7_HUMAN
3.5.1.124
[3]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Maillard deglycase (PARK7) DME0544 Km = 13 microM
PARK7_HUMAN
[3]
References
1 Zur Spaltung der Isonitrosoverbindungen. Berichte der deutschen chemischen Gesellschaft. 2010;20(2):2904-2906.
2 Enzymatic reduction of phenylglyoxal and 2,3-butanedione, two commonly used arginine-modifying reagents, by the ketoacyl reductase domain of fatty acid synthase
3 Stereospecific mechanism of DJ-1 glyoxalases inferred from their hemithioacetal-containing crystal structures. FEBS J. 2014 Dec;281(24):5447-62.

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