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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL460657
CHEMBL460657
Compound Name ELAIDIC ACID
ChEMBL Synonyms Elaidic Acid | Octadec-9-Enoic Acid Anion
Max Phase 0
Trade Names
Molecular Formula C18H34O2

Additional synonyms for CHEMBL460657 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCC\C=C\CCCCCCCC(=O)O
Standard InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 ...
Download InChI
Standard InChI Key ZQPPMHVWECSIRJ-MDZDMXLPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL460657

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
282.5 282.2559 6.86 15 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 - 7.42 4.83 0 20 0.26

Structural Alerts

There are 7 structural alerts for CHEMBL460657. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZQPPMHVWECSIRJ-MDZDMXLPSA-N
Wikipedia Elaidic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL460657



ACToR 26764-26-1 112-79-8 2027-47-6 112-80-1
BindingDB 50250904
Brenda 125587 121937 5674 56551
ChEBI 27997
DrugBank DB04224
eMolecules 509308
EPA CompTox Dashboard DTXSID8058619
FDA SRS 4837010H8C
Human Metabolome Database HMDB0000573
IBM Patent System 441E35C0E9D046AAFDE852207CF5767C
KEGG Ligand C01712
LipidMaps LMFA01030073
Metabolights MTBLC27997
MolPort MolPort-000-882-023
Nikkaji J10.103F J199.825K
NMRShiftDB 10016910
PDBe ELA
PubChem 637517
PubChem: Thomson Pharma 14820103
SureChEMBL SCHEMBL6693
ZINC ZINC000008217338

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