α-linolenic acid   Click here for help

GtoPdb Ligand ID: 1049

Synonyms: α-LA | C18:3 | linolenate
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 13
Topological polar surface area 37.3
Molecular weight 278.22
XLogP 7.54
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCC=CCC=CCC=CCCCCCCCC(=O)O
Isomeric SMILES CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
InChI Key DTOSIQBPPRVQHS-PDBXOOCHSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
Synonyms Click here for help
α-LA | C18:3 | linolenate
Database Links Click here for help
BindingDB Ligand 50240347
CAS Registry No. 463-40-1 (source: DrugBank)
ChEBI CHEBI:27432
ChEMBL Ligand CHEMBL8739
DrugBank Ligand DB00132
DrugCentral Ligand 4618
GtoPdb PubChem SID 135651436
PubChem CID 5280934
RCSB PDB Ligand LNL
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Wikipedia Alpha-Linolenic acid