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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL432995
CHEMBL432995
Compound Name ENTEROBACTIN
ChEMBL Synonyms Enterobactin
Max Phase 0
Trade Names
Molecular Formula C30H27N3O15

Additional synonyms for CHEMBL432995 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c ...
Download SMILES
Standard InChI InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10 ...
Download InChI
Standard InChI Key SERBHKJMVBATSJ-BZSNNMDCSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL432995

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
669.6 669.1442 0.65 6 287.58 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
15 9 3 18 9 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.46 - -1.23 -1.37 3 48 0.13

Structural Alerts

There are 6 structural alerts for CHEMBL432995. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SERBHKJMVBATSJ-BZSNNMDCSA-N
Wikipedia Enterobactin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL432995



ACToR 28384-96-5
Brenda 86239 105998 105999 172531
ChEBI 28855
EPA CompTox Dashboard DTXSID40182617
FDA SRS 35C9R2N24F
Human Metabolome Database HMDB0032199
IBM Patent System CAA075FB05AC272DEF785ABD6088B6DC
KEGG Ligand C05821
Metabolights MTBLC28855
Nikkaji J17.543I
PDBe EB4
PubChem 34231
PubChem: Thomson Pharma 15434694
SureChEMBL SCHEMBL263621

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