5S-HPETE   Click here for help

GtoPdb Ligand ID: 2483

Synonyms: 5-(S)-hydroperoxyeicosatetraenoic acid | 5S-HpETE
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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 15
Topological polar surface area 66.76
Molecular weight 336.23
XLogP 6.67
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)OO
Isomeric SMILES CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO
InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
InChI Key JNUUNUQHXIOFDA-JGKLHWIESA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
Synonyms Click here for help
5-(S)-hydroperoxyeicosatetraenoic acid | 5S-HpETE
Database Links Click here for help
CAS Registry No. 71774-08-8 (source: Scifinder)
ChEBI CHEBI:15632
ChEMBL Ligand CHEMBL1743204
GtoPdb PubChem SID 53801093
PubChem CID 5280778
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Wikipedia Arachidonic acid 5-hydroperoxide