9-hydroxyoctadecadienoic acid   

GtoPdb Ligand ID: 5567

Abbreviated name: 9-HODE
Synonyms: 9(S)-HODE | 9(S)-hydroxyoctadecadienoic acid
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 57.53
Molecular weight 296.24
XLogP 5.93
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCCCC=CC=CC(CCCCCCCC(=O)O)O
Isomeric SMILES CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)O
InChI InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1
InChI Key NPDSHTNEKLQQIJ-UINYOVNOSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid
Synonyms
9(S)-HODE | 9(S)-hydroxyoctadecadienoic acid
Database Links
CAS Registry No. 73543-67-6 (source: Scifinder)
ChEBI CHEBI:34496
ChEMBL Ligand CHEMBL1230670
GtoPdb PubChem SID 178102204
PubChem CID 5312830
RCSB PDB Ligand 9HO
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