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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL465398
CHEMBL465398
Compound Name QUINIC ACID
ChEMBL Synonyms Quinic Acid | Rel-Quinic Acid
Max Phase 0
Trade Names
Molecular Formula C7H12O6

Additional synonyms for CHEMBL465398 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(=O)O
Standard InChI InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10, ...
Download InChI
Standard InChI Key AAWZDTNXLSGCEK-WYWMIBKRSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL465398

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
192.2 192.0634 -2.37 1 118.22 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 5 0 6 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.27 - -2.02 -5.46 0 13 0.32

Structural Alerts

There are no structural alerts for CHEMBL465398

Compound Cross References

ChemSpider ChemSpider:AAWZDTNXLSGCEK-WYWMIBKRSA-N
PubChem SID: 93576771
Wikipedia Quinic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL465398



ACToR 36413-60-2
Brenda 793 163473 2243 4952 42733 93070
ChEBI 17521
eMolecules 481365
FDA SRS 058C04BGYI
IBM Patent System AF62475BC39CF660E86F1FC12644C0E6
KEGG Ligand C00296
Mcule MCULE-2526162099 MCULE-1240547998
Metabolights MTBLC17521
MolPort MolPort-001-742-493
Nikkaji J9.262B
PDBe QIC
PubChem: Thomson Pharma 15219863
SureChEMBL SCHEMBL39556
ZINC ZINC000100009542

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