ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL8739
CHEMBL8739
Compound Name LINOLENIC ACID
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H30O2

Additional synonyms for CHEMBL8739 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O
Standard InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 ...
Download InChI
Standard InChI Key DTOSIQBPPRVQHS-PDBXOOCHSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL8739

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
278.4 278.2246 5.97 13 37.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 1 2 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.78 - 6.52 3.93 0 20 0.33

Structural Alerts

There are 7 structural alerts for CHEMBL8739. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DTOSIQBPPRVQHS-PDBXOOCHSA-N
PubChem SID: 144204622 SID: 144208925 SID: 144213639 SID: 17388945 SID: 26752892 SID: 29215108 SID: 50105513 SID: 57260459
Wikipedia Alpha-Linolenic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL8739



BindingDB 50240347
ChEBI 27432
DrugBank DB00132
DrugCentral 4618
eMolecules 524832
EPA CompTox Dashboard DTXSID7025506
FDA SRS 0RBV727H71
Guide to Pharmacology 1049
Human Metabolome Database HMDB01388
KEGG Ligand C06427
LINCS LSM-42939
LipidMaps LMFA01030152
Nikkaji J5.773H
PDBe LNL
PubChem 5280934
PubChem: Thomson Pharma 14750830
SureChEMBL SCHEMBL15282
ZINC ZINC000003802189

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/DTOSIQBPPRVQHS-PDBXOOCHSA-N spacer
spacer