trimethylamine   Click here for help

GtoPdb Ligand ID: 5521

PDB Ligand
Compound class: Synthetic organic
Comment: Certain human gut microbes can generate trimethylamine from foods rich in lecithin, choline and L-carnitine. The trimethylamine can then be absorbed in to the blood, and subseuently metabolised in the liver to trimethylamine N-oxide.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 3.24
Molecular weight 59.07
XLogP 0.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(C)C
Isomeric SMILES CN(C)C
InChI InChI=1S/C3H9N/c1-4(2)3/h1-3H3
InChI Key GETQZCLCWQTVFV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N,N-dimethylmethanamine
Database Links Click here for help
CAS Registry No. 75-50-3 (source: Scifinder)
ChEBI CHEBI:18139
ChEMBL Ligand CHEMBL439723
GtoPdb PubChem SID 178102164
PubChem CID 1146
RCSB PDB Ligand KEN
Search Google for chemical match using the InChIKey GETQZCLCWQTVFV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GETQZCLCWQTVFV
Search UniChem for chemical match using the InChIKey GETQZCLCWQTVFV-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone GETQZCLCWQTVFV
Wikipedia Trimethylamine