5,6-epoxyeicosatrienoic acid   Click here for help

GtoPdb Ligand ID: 6304

Abbreviated name: 5,6-EET
Synonyms: (±)5,6-EpETrE | (±)5,6-epoxy-8Z,11Z,14Z-eicosatrienoic acid
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 14
Topological polar surface area 49.83
Molecular weight 320.24
XLogP 6.58
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC=CCC=CCC=CCC1OC1CCCC(=O)O
Isomeric SMILES CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)O
InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-
InChI Key VBQNSZQZRAGRIX-QNEBEIHSSA-N
Classification Click here for help
Compound class Metabolite
IUPAC Name Click here for help
4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
Synonyms Click here for help
(±)5,6-EpETrE | (±)5,6-epoxy-8Z,11Z,14Z-eicosatrienoic acid
Database Links Click here for help
CAS Registry No. 81246-84-6 (source: Scifinder)
ChEBI CHEBI:34450
ChEMBL Ligand CHEMBL1893588
GtoPdb PubChem SID 178102923
LIPID MAPS LMFA03080002
PubChem CID 5283202
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