8S-HETE   Click here for help

GtoPdb Ligand ID: 2679

Synonyms: 8-hydroxyeicosatetraenoic acid
Compound class: Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 57.53
Molecular weight 320.24
XLogP 6.22
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)O
Isomeric SMILES CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCC(=O)O)O
InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1
InChI Key NLUNAYAEIJYXRB-VYOQERLCSA-N