eicosatetranoic acid   Click here for help

GtoPdb Ligand ID: 2669

Abbreviated name: ETYA
PDB Ligand
Compound class: Metabolite
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 37.3
Molecular weight 296.18
XLogP 5.57
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
Isomeric SMILES CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChI InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22)
InChI Key MGLDCXPLYOWQRP-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite
IUPAC Name Click here for help
icosa-5,8,11,14-tetraynoic acid
Database Links Click here for help
BindingDB Ligand 31752
CAS Registry No. 1191-85-1 (source: Scifinder)
ChEMBL Ligand CHEMBL458328
GtoPdb PubChem SID 135651482
PubChem CID 1780
RCSB PDB Ligand ITY
Search Google for chemical match using the InChIKey MGLDCXPLYOWQRP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MGLDCXPLYOWQRP
UniChem Compound Search for chemical match using the InChIKey MGLDCXPLYOWQRP-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MGLDCXPLYOWQRP-UHFFFAOYSA-N