gallic acid   Click here for help

GtoPdb Ligand ID: 5549

Synonyms: pyrogallol-5-carboxylic acid
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 4
Rotatable bonds 1
Topological polar surface area 97.99
Molecular weight 170.02
XLogP 1.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)c1cc(O)c(c(c1)O)O
Isomeric SMILES OC(=O)c1cc(O)c(c(c1)O)O
InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
InChI Key LNTHITQWFMADLM-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
3,4,5-Trihydroxybenzoic acid
Synonyms Click here for help
pyrogallol-5-carboxylic acid
Database Links Click here for help
CAS Registry No. 149-91-7 (source: Scifinder)
ChEBI CHEBI:30778
ChEMBL Ligand CHEMBL288114
GtoPdb PubChem SID 178102191
PubChem CID 370
RCSB PDB Ligand GDE
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Search UniChem for chemical match using the InChIKey LNTHITQWFMADLM-UHFFFAOYSA-N
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Wikipedia Gallic_acid