stearic acid   Click here for help

GtoPdb Ligand ID: 3377

Synonyms: C18:0
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 1
Rotatable bonds 16
Topological polar surface area 37.3
Molecular weight 284.27
XLogP 8.71
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCCCCCCCCC(=O)O
Isomeric SMILES CCCCCCCCCCCCCCCCCC(=O)O
InChI InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
InChI Key QIQXTHQIDYTFRH-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
octadecanoic acid
Synonyms Click here for help
C18:0
Database Links Click here for help
CAS Registry No. 57-11-4 (source: Scifinder)
ChEBI CHEBI:28842
ChEMBL Ligand CHEMBL46403
DrugBank Ligand DB03193
DrugCentral Ligand 4611
GtoPdb PubChem SID 178100396
PubChem CID 5281
RCSB PDB Ligand STE
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Wikipedia Stearic_acid