5S-HETE   

GtoPdb Ligand ID: 3390

Synonyms: 5-(S)-hydroxyeicosatetraenoic 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 320.24
XLogP 6.62
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)O
Isomeric SMILES CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)O
InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
InChI Key KGIJOOYOSFUGPC-JGKLHWIESA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
Synonyms
5-(S)-hydroxyeicosatetraenoic acid
Database Links
CAS Registry No. 70608-72-9 (source: Scifinder)
ChEBI CHEBI:28209
ChEMBL Ligand CHEMBL164813
GtoPdb PubChem SID 135651416
PubChem CID 5280733
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Wikipedia 5-Hydroxyicosatetraenoic acid