ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL496634
CHEMBL496634
Compound Name DOCOSAPENTAENOIC ACID
ChEMBL Synonyms Docosapentaenoic Acid
Max Phase 0
Trade Names
Molecular Formula C22H34O2

Additional synonyms for CHEMBL496634 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O
Standard InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 ...
Download InChI
Standard InChI Key YUFFSWGQGVEMMI-JLNKQSITSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL496634

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
330.5 330.2559 6.77 15 37.3 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.76 - 7.57 4.96 0 24 0.27

Structural Alerts

There are 5 structural alerts for CHEMBL496634. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YUFFSWGQGVEMMI-JLNKQSITSA-N
PubChem SID: 26754943 SID: 26754944

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL496634



ACToR 24880-45-3 244880-45-3
BindingDB 50269224
Brenda 196721 144331 141769
ChEBI 53488
eMolecules 537060
FDA SRS NS3OZT14QT
Human Metabolome Database HMDB0006528
KEGG Ligand C16513
LipidMaps LMFA04000044
Metabolights MTBLC53488
MolPort MolPort-003-940-987
Nikkaji J490.555E
PubChem 5497182
PubChem: Thomson Pharma 15323580
SureChEMBL SCHEMBL20748
ZINC ZINC000008860491

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