α-linolenic acid   Click here for help

GtoPdb Ligand ID: 1049

Synonyms: α-LA | C18:3 | linolenate
PDB Ligand
Compound class: Metabolite
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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
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
Specialist databases
GPCRdb Ligand alpha-linolenic acid
Other databases
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
LIPID MAPS LMFA01030152
PubChem CID 5280934
RCSB PDB Ligand LNL
Search Google for chemical match using the InChIKey DTOSIQBPPRVQHS-PDBXOOCHSA-N
Search Google for chemicals with the same backbone DTOSIQBPPRVQHS
UniChem Compound Search for chemical match using the InChIKey DTOSIQBPPRVQHS-PDBXOOCHSA-N
UniChem Connectivity Search for chemical match using the InChIKey DTOSIQBPPRVQHS-PDBXOOCHSA-N
Wikipedia Alpha-Linolenic acid