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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2139332
CHEMBL2139332
Compound Name (-)-JASMONIC ACID
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H20O3

Additional synonyms for CHEMBL2139332 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O
Standard InChI InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2 ...
Download InChI
Standard InChI Key GEWDNTWNSAZUDX-WQMVXFAESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2139332

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
224.3 224.1412 2.5 5 43.37 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.94 2.94 0 16 0.53

Structural Alerts

There are 3 structural alerts for CHEMBL2139332. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GEWDNTWNSAZUDX-WQMVXFAESA-N
PubChem SID: 124950711

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2139332



ChEBI 15929
eMolecules 6227344
FDA SRS 900N171A0F
Human Metabolome Database HMDB0036583
KEGG Ligand C11512
LipidMaps LMFA02020010
Metabolights MTBLC15929
MolPort MolPort-006-109-342
Nikkaji J128.619F
PubChem 5281929
PubChem: Thomson Pharma 15220520 16853477
Rhea 15929
SureChEMBL SCHEMBL36186
ZINC ZINC000004654657

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