5-oxo-15-HETE   Click here for help

GtoPdb Ligand ID: 6167

Synonyms: 5-oxo-15-hydroxy-(6E,8Z,11Z,13E)-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 4.42
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(C=CC=CCC=CC=CC(=O)CCCC(=O)O)O
Isomeric SMILES CCCCC[C@@H](/C=C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O)O
InChI InChI=1S/C20H30O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18,21H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-/m0/s1
InChI Key RIUDRKHGFDAKPO-WWWYWCMOSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(6E,8Z,11Z,13E,15S)-15-hydroxy-5-oxoicosa-6,8,11,13-tetraenoic acid
Synonyms Click here for help
5-oxo-15-hydroxy-(6E,8Z,11Z,13E)-eicosatetraenoic acid
Database Links Click here for help
CAS Registry No. 142828-12-4 (source: Scifinder)
ChEMBL Ligand CHEMBL1682258
GtoPdb PubChem SID 178102788
PubChem CID 6438757
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