arvanil   Click here for help

GtoPdb Ligand ID: 2485

Synonyms: N-vanillylarachidonamide
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 18
Topological polar surface area 58.56
Molecular weight 439.31
XLogP 9.09
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCc1ccc(c(c1)OC)O
Isomeric SMILES CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc(c(c1)OC)O
InChI InChI=1S/C28H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,30H,3-6,9,12,15,18-20,24H2,1-2H3,(H,29,31)/b8-7-,11-10-,14-13-,17-16-
InChI Key QVLMCRFQGHWOPM-ZKWNWVNESA-N
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Compound class Metabolite or derivative
IUPAC Name Click here for help
(5Z,8Z,11Z,14Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]icosa-5,8,11,14-tetraenamide
Synonyms Click here for help
N-vanillylarachidonamide
Database Links Click here for help
CAS Registry No. 128007-31-8 (source: Scifinder)
ChEMBL Ligand CHEMBL123254
GtoPdb PubChem SID 53801091
PubChem CID 6449767
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Tocris
Arvanil
Cat. No. 1354