vanillin   Click here for help

GtoPdb Ligand ID: 6412

Synonyms: vanilla
PDB Ligand
Comment: Natural extract of the vanilla bean, now also available as a synthetic compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 46.53
Molecular weight 152.05
XLogP 0.96
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(C=O)ccc1O
Isomeric SMILES COc1cc(C=O)ccc1O
InChI InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
InChI Key MWOOGOJBHIARFG-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
4-Hydroxy-3-methoxybenzaldehyde
Synonyms Click here for help
vanilla
Database Links Click here for help
CAS Registry No. 121-33-5 (source: SciFinder)
ChEBI CHEBI:18346
ChEMBL Ligand CHEMBL13883
GtoPdb PubChem SID 178103028
PubChem CID 1183
RCSB PDB Ligand V55
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Wikipedia Vanillin