5-oxo-12-HETE   Click here for help

GtoPdb Ligand ID: 6171

Synonyms: 5-oxo-12S-hydroxy-6E,8Z,10E,14Z-eicosatetraenoic acid
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 74.6
Molecular weight 334.21
XLogP 4.23
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC=CCC(C=CC=CC=CC(=O)CCCC(=O)O)O
Isomeric SMILES CCCCC/C=C\C[C@@H](/C=C/C=C\C=C\C(=O)CCCC(=O)O)O
InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18,21H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-/m0/s1
InChI Key MLZJFLKEKVDNAZ-XPKTZJOPSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(6E,8Z,10E,12S,14Z)-12-hydroxy-5-oxoicosa-6,8,10,14-tetraenoic acid
Synonyms Click here for help
5-oxo-12S-hydroxy-6E,8Z,10E,14Z-eicosatetraenoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL3115778
GtoPdb PubChem SID 178102792
PubChem CID 10568747
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