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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL557347
CHEMBL557347
Compound Name GLUTACONATE
ChEMBL Synonyms Glutaconate
Max Phase 0
Trade Names
Molecular Formula C5H6O4

Additional synonyms for CHEMBL557347 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C\C=C\C(=O)O
Standard InChI InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/ ...
Download InChI
Standard InChI Key XVOUMQNXTGKGMA-OWOJBTEDSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL557347

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
130.1 130.0266 0.1 3 74.6 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.68 - -.35 -5.06 0 9 0.53

Structural Alerts

There are 5 structural alerts for CHEMBL557347. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XVOUMQNXTGKGMA-OWOJBTEDSA-N
Wikipedia Glutaconic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL557347



ACToR 1724-02-3 628-48-8
Brenda 42798 98277 5549
ChEBI 15670
eMolecules 501993
EPA CompTox Dashboard DTXSID70211883
FDA SRS NOH8K33D47
Human Metabolome Database HMDB0061185 HMDB0000620
KEGG Ligand C02214
LipidMaps LMFA01170109
Metabolights MTBLC15670
Nikkaji J7.761E J95.462D
PDBe G9A
PubChem 5280498
PubChem: Thomson Pharma 16068513
SureChEMBL SCHEMBL12230
ZINC ZINC000000160274

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