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

General Information of Drug (ID: DR2033)
Drug Name
Decanal
Synonyms
Aldehyde C-10; Aldehyde C10; Capraldehyde; Capric aldehyde; Caprinaldehyde; Caprinic aldehyde; DECALDEHYDE; Decanal; Decanal (natural); Decanaldehyde; Decyl aldehyde; Decyl aldehyde, 95%; Decylic aldehyde; KSMVZQYAVGTKIV-UHFFFAOYSA-N; decylaldehyde; n-DECYLALDEHYDE; n-Decaldehyde; n-Decanal; n-Decyl aldehyde; 1-Decanal; 1-Decanal(mixed isomers); 1-Decyl aldehyde; 112-31-2; 31Z90Q7KQJ; AC1L1QFM; AI3-04860; BRN 1362530; C-10 aldehyde; CHEBI:31457; EINECS 203-957-4; FEMA No. 2362; HSDB 288; MFCD00007031; NSC 6087; NSC6087; UNII-31Z90Q7KQJ
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 156.26 Topological Polar Surface Area 17.1
Heavy Atom Count 11 Rotatable Bond Count 8
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
8175
ChEBI ID
CHEBI:31457
CAS Number
112-31-2
Formula
C10H20O
Canonical SMILES
CCCCCCCCCC=O
InChI
1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
InChIKey
KSMVZQYAVGTKIV-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
Unclear DM009999 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005327 Decanal Unclear Unclear ALDH1A1 ... [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Aldehyde dehydrogenase 1 (ALDH1) DME0286 Homo sapiens
AL1A1_HUMAN
1.2.1.36
[2]
Retinal dehydrogenase 2 (ALDH1A2) DME0287 Homo sapiens
AL1A2_HUMAN
1.2.1.36
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Aldehyde dehydrogenase 1 (ALDH1) DME0286 Km = 0.01 microM
AL1A1_HUMAN
[2]
References
1 Identification of buckwheat (fagopyrum Esculentum Moench) aroma compounds with gc-ms. Food Chemistry. 2009;112(1):120-124.
2 Retinoic acid biosynthesis catalyzed by retinal dehydrogenases relies on a rate-limiting conformational transition associated with substrate recognition. Chem Biol Interact. 2013 Feb 25;202(1-3):78-84.

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