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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL464345
CHEMBL464345
Compound Name GLUCONIC ACID
ChEMBL Synonyms E574
Max Phase 0
Trade Names
Molecular Formula C6H12O7

Additional synonyms for CHEMBL464345 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
Standard InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1 ...
Download InChI
Standard InChI Key RGHNJXZEOKUKBD-SQOUGZDYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL464345

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
196.2 196.0583 -2.81 5 138.45 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 6 1 7 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.35 - -2.12 -5.81 0 13 0.28

Structural Alerts

There are 1 structural alerts for CHEMBL464345. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RGHNJXZEOKUKBD-SQOUGZDYSA-N
PubChem SID: 144209943
Wikipedia Gluconic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL464345



Brenda 96548 6505 4525 698 108654
ChEBI 33198
DrugBank DB13180
DrugCentral 3264
eMolecules 514559
EPA CompTox Dashboard DTXSID8027169
FDA SRS R4R8J0Q44B
Human Metabolome Database HMDB0000625
IBM Patent System E4E432A1081B2903AB039D7DB782EFDD
KEGG Ligand C00257
Metabolights MTBLC33198
MolPort MolPort-003-934-936
Nikkaji J3.286G
PDBe GCO
PharmGKB PA449770
PubChem 10690
PubChem: Thomson Pharma 16118822 16703474
SureChEMBL SCHEMBL971
ZINC ZINC000001531008

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