18-HETE   

GtoPdb Ligand ID: 6924

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 320.24
XLogP 6.26
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCC(CCC=CCC=CCC=CCC=CCCCC(=O)O)O
Isomeric SMILES CCC(CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
InChI InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-
InChI Key PPCHNRUZQWLEMF-XBOCNYGYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoic acid
Database Links
CAS Registry No. 133268-58-3 (source: Scifinder)
ChEBI CHEBI:63579
GtoPdb PubChem SID 178103506
PubChem CID 6442778
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