methyl arachidonate   Click here for help

GtoPdb Ligand ID: 5222

2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 15
Topological polar surface area 26.3
Molecular weight 318.26
XLogP 8.67
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC
Isomeric SMILES CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC
InChI InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-20H2,1-2H3/b8-7-,11-10-,14-13-,17-16-
InChI Key OFIDNKMQBYGNIW-ZKWNWVNESA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Database Links Click here for help
CAS Registry No. 2566-89-4
GtoPdb PubChem SID 178101907
PubChem CID 6421258
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