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

General Information of Drug (ID: DR2255)
Drug Name
Trimethylamine oxide
Synonyms
FLD0K1SJ1A; N(CH3)3O; N,N-Dimethyl-methanamine-N-oxide; N,N-Dimethylmethanamine N-oxide; N,N-dimethylmethanamine oxide; TRIMETHYLAMINE N-OXIDE; Trimethylamine oxide; Trimethylamine, N-oxide; Trimethylamine, N-oxide (8CI); Trimethylaminoxid; Trimethyloxamine; UYPYRKYUKCHHIB-UHFFFAOYSA-N; trimethylamine-N-oxide; trimethylamineoxide; trimethylaminoxide; (CH3)3NO; 1184-78-7; AI3-60110; EINECS 214-675-6; Methanamine, N,N-dimethyl-, N-oxide; N,N-dimethylmethanamine oxide (IUPAC); NSC 408426; TMANO; TMAO; TMAe; Triox; UNII-FLD0K1SJ1A
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 75.11 Topological Polar Surface Area 18.1
Heavy Atom Count 5 Rotatable Bond Count 0
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
1145
ChEBI ID
CHEBI:15724
CAS Number
1184-78-7
Formula
C3H9NO
Canonical SMILES
C[N+](C)(C)[O-]
InChI
1S/C3H9NO/c1-4(2,3)5/h1-3H3
InChIKey
UYPYRKYUKCHHIB-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Formaldehyde DM001748
712
Oxidation - N-Dealkylation from CyProduct 1 Human
Trimethylamine oxide M1 PDM007988 N. A. Conjugation - O-Glucuronidation of N-oxide 1 Human
Trimethylamine oxide M2 PDM007989 N. A. Oxidation - N-Dealkylation from CyProduct 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Unclear metabolic mechanism (DME-unclear) DME1280 Methanobrevibacter smithii Not Available Not Available [2]
References
1 PubChem 2019 update: improved access to chemical data. Nucleic Acids Res. 2019 Jan 8; 47(D1):D1102-1109. (PubChem CID: 1145)
2 Gut colonization with Methanogenic archaea lowers plasma trimethylamine N-oxide concentrations in apolipoprotein e-/- Mice. Sci Rep. 2018 Oct 3;8(1):14752.

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