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

General Information of Drug (ID: DR2231)
Drug Name
HSDB-41
Synonyms
Aceton; Aceton [German, Dutch, Polish]; Acetone (natural); Acetone; Acetone [NF]; Chevron acetone; Dimethyl formaldehyde; Dimethyl ketone; Dimethylformaldehyde; Dimethylketal; Ketone propane; Ketone, dimethyl; Ketone, dimethyl-; Methyl ketone; Pyroacetic acid; Pyroacetic ether; RCRA waste number U002; UN1090; acetone; beta-Ketopropane; dimethylketone; propan-2-one; propanone; .beta.-Ketopropane; 2-propanone; 67-64-1; CCRIS 5953; Caswell No. 004; EINECS 200-662-2; FEMA No. 3326; HSDB 41; MFCD00008765; NSC 135802; UNII-1364PS73AF
Indication Epilepsy [ICD11: 8A60] Preclinical [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 58.08 Topological Polar Surface Area 17.1
Heavy Atom Count 4 Rotatable Bond Count 0
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
180
ChEBI ID
CHEBI:15347
CAS Number
67-64-1
Formula
C3H6O
Canonical SMILES
CC(=O)C
InChI
1S/C3H6O/c1-3(2)4/h1-2H3
InChIKey
CSCPPACGZOOCGX-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
Acetoacetate DM001690
6971017
Hydrolysis - Hydrolysis 1 [2]
Acetoacetyl-CoA DM001687
92153
Unclear 2 [2]
Acetyl Coenzyme A DM003095
444493
Unclear 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006972 HSDB-41 Acetoacetate Hydrolysis - Hydrolysis acxA ... [2]
MR006973 Acetoacetate Acetoacetyl-CoA Unclear scoAB [2]
MR006974 Acetoacetyl-CoA Acetyl coenzyme A Unclear fadA [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Acetone carboxylase (ACX) DME2040 Xanthobacter autotrophicus
ACXB_XANP2
6.4.1.6
[2]
Acetone carboxylase (ACX) DME2039 Rhodobacter capsulatus
D5ASJ5_RHOCB
6.4.1.6
[2]
Acetone carboxylase beta subunit (acxA) DMEN327 Xanthobacter autotrophicus
ACXA_XANP2
6.4.1.6
[2]
References
1 Anticonvulsant properties of acetone, a brain ketone elevated by the ketogenic diet. Ann Neurol. 2003 Aug;54(2):219-26.
2 The human gastric pathogen Helicobacter pylori has a potential acetone carboxylase that enhances its ability to colonize mice. BMC Microbiol. 2008 Jan 23;8:14.

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