oleic acid   

GtoPdb Ligand ID: 1054

Synonyms: C18:1 | oleate
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 15
Topological polar surface area 37.3
Molecular weight 282.26
XLogP 8.19
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCC=CCCCCCCCC(=O)O
Isomeric SMILES CCCCCCCC/C=C\CCCCCCCC(=O)O
InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
InChI Key ZQPPMHVWECSIRJ-KTKRTIGZSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(Z)-Octadec-9-enoic acid
Synonyms
C18:1 | oleate
Database Links
BindingDB Ligand 50150484
CAS Registry No. 112-80-1 (source: ChEBI)
ChEBI CHEBI:16196
ChEMBL Ligand CHEMBL8659
DrugCentral Ligand 3400
GtoPdb PubChem SID 135651531
NURSA Ligand 10.1621/6AB7EWJ53L
PubChem CID 445639
RCSB PDB Ligand OLA
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Search UniChem for chemical match using the InChIKey ZQPPMHVWECSIRJ-KTKRTIGZSA-N
Search UniChem for chemicals with the same backbone ZQPPMHVWECSIRJ
Wikipedia Oleic_acid