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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL453991
CHEMBL453991
Compound Name
ChEMBL Synonyms Cis-11,14,17-Eicosatrienoicacid
Max Phase 0
Trade Names
Molecular Formula C20H34O2

Additional synonyms for CHEMBL453991 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)O
Standard InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 ...
Download InChI
Standard InChI Key AHANXAKGNAKFSK-PDBXOOCHSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL453991

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
306.5 306.2559 6.44 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
4.78 - 7.54 4.95 0 22 0.28

Structural Alerts

There are 9 structural alerts for CHEMBL453991. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AHANXAKGNAKFSK-PDBXOOCHSA-N
PubChem SID: 26754936

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL453991



ACToR 17046-59-2
BindingDB 50269535
Brenda 166217 8483 69504 7970 96472 207819
ChEBI 53460
Human Metabolome Database HMDB0060039
KEGG Ligand C16522
LINCS LSM-42997
LipidMaps LMFA01030378
Metabolights MTBLC53460
MolPort MolPort-009-018-848
PubChem 5312529
PubChem: Thomson Pharma 14849828
SureChEMBL SCHEMBL25423
ZINC ZINC000004544257

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