15S-HPETE   Click here for help

GtoPdb Ligand ID: 2482

Synonyms: 15(S)-HPETE | 15-(S)-hydroperoxyeicosatetraenoic 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 15
Topological polar surface area 66.76
Molecular weight 336.23
XLogP 6.46
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)OO
Isomeric SMILES CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO
InChI InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1
InChI Key BFWYTORDSFIVKP-VAEKSGALSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
Synonyms Click here for help
15(S)-HPETE | 15-(S)-hydroperoxyeicosatetraenoic acid
Database Links Click here for help
BindingDB Ligand 50025742
CAS Registry No. 70981-96-3 (source: Scifinder)
ChEBI CHEBI:15628
ChEMBL Ligand CHEMBL1606580
GtoPdb PubChem SID 135651379
PubChem CID 5280893
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