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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL453509
CHEMBL453509
Compound Name PALMITOLEIC ACID
ChEMBL Synonyms Palmitoleicacid | Palmitoleic Acid
Max Phase 0
Trade Names
Molecular Formula C16H30O2

Additional synonyms for CHEMBL453509 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCC\C=C/CCCCCCCC(=O)O
Standard InChI InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17 ...
Download InChI
Standard InChI Key SECPZKHBENQXJG-FPLPWBNLSA-N

Sources

  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL453509

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
254.4 254.2246 5.33 13 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 - 6.4 3.81 0 18 0.36

Structural Alerts

There are 7 structural alerts for CHEMBL453509. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SECPZKHBENQXJG-FPLPWBNLSA-N
PubChem SID: 144211267

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL453509



ACToR 373-49-9
BindingDB 50269531
Brenda 52810 48914 202565 5594 104114 175474 2281
ChEBI 28716
ChemicalBook CB1384985
DrugBank DB04257
eMolecules 530342
EPA CompTox Dashboard DTXSID0041197
FDA SRS 209B6YPZ4I
Guide to Pharmacology 5547
Human Metabolome Database HMDB0003229
KEGG Ligand C08362
LipidMaps LMFA01030056
Metabolights MTBLC28716
MolPort MolPort-001-740-137
Nikkaji J12.503B
PDBe PAM
PubChem 445638
PubChem: Thomson Pharma 14847829
SureChEMBL SCHEMBL33310
ZINC ZINC000008221009

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