5-oxo-C20:3   Click here for help

GtoPdb Ligand ID: 3392

Synonyms: 5-oxo-6e,8z,11z-eicosatrienoic acid | 5-oxo-ETrE
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 1
Rotatable bonds 15
Topological polar surface area 54.37
Molecular weight 320.24
XLogP 6.68
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCC=CCC=CC=CC(=O)CCCC(=O)O
Isomeric SMILES CCCCCCCC/C=C\C/C=C\C=C/C(=O)CCCC(=O)O
InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14-
InChI Key ULMVEQWNDGUUBR-IEQFDQMRSA-N
Classification Click here for help
Compound class Metabolite
IUPAC Name Click here for help
(6Z,8Z,11Z)-5-oxoicosa-6,8,11-trienoic acid
Synonyms Click here for help
5-oxo-6e,8z,11z-eicosatrienoic acid | 5-oxo-ETrE
Database Links Click here for help
Specialist databases
GPCRdb Ligand 5-oxo-C20:3
Other databases
GtoPdb PubChem SID 135651414
PubChem CID 56947094
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UniChem Connectivity Search for chemical match using the InChIKey ULMVEQWNDGUUBR-IEQFDQMRSA-N