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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

Structural Alerts

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

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

Compound Cross References

ChemSpider ChemSpider:SERBHKJMVBATSJ-BZSNNMDCSA-N
Wikipedia Enterobactin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL432995



ACToR 28384-96-5
ChEBI 28855
FDA SRS 35C9R2N24F
Human Metabolome Database HMDB32199
IBM Patent System CAA075FB05AC272DEF785ABD6088B6DC
IBM Patents WO2007049098A2 US20030082211 WO2008090383A1 US7722880 US20040096910 US20030229144 US5874005 EP0900209A1 US20040052820 EP1683859A2 US7439053 EP1874335A2 US20080119421 US20100210017 EP2044436A2 WO2008101909A1 US7122190 US5554507 WO2005023310A2 WO2001055301A2 US20070027129 WO2010094587A1 WO2005087949A1 US20030161789 EP0830456B1 EP1254149A1 US20030077767 EP0863139B1 WO2002053180A2 US20070280968 US20040152099 EP1581203A1 US5077044 WO2005102281A2 EP0726781A1 EP0907633B1 EP1734130A1 US20080014149 US20050031644 US20060257940 US5607691 US20050271681 EP0748247A1 US20020015697 US20030051273 EP1254232A2 US6265567 US4735801 US20030135032 US20070083334 WO2009070630A1 WO2002101051A2 US20050033057 US20100173384 WO2010123845A2 WO2005096789A2 EP1572966A2 US20030114441 US6030653 WO2004058258A1 US20100313794 US5762941 EP2101572A2 US7531563 US20080214630 EP2200457A1 US20040236519 WO2005034949A1 US6699654 US20030124532 EP0184086A2 EP1716227A2 EP1567156A2 EP1021535A2 EP1385831A2 WO1996031618A1 US7341861 WO2009043900A1 WO1999002669A2 US20080193373 US7268164 WO2008133724A2 US20050026140 US20050084471 WO2009032978A2 US20020102546 US20030211118 US20100129349 US7666612 EP1723253A2 EP1313870A2 US20030219872 EP1858482A2 EP1313870B8 EP0441071B1 EP0308757A1 US20090298117 US20020002712 WO2006070292A2 US20030036639
KEGG Ligand C05821
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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