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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1235931
CHEMBL1235931
Compound Name LEVULINIC ACID
ChEMBL Synonyms CALCIUM LEVULINATE | CALCIUM LEVULATE | MAGNESIUM LEVULINATE | CALCIUM LAEVULATE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C5H8O3

Additional synonyms for CHEMBL1235931 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)CCC(=O)O
Standard InChI InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
Standard InChI Key JOOXCMJARBKPKM-UHFFFAOYSA-N

Sources

  • Manually Added Drugs
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1235931

Molecule Features

CHEMBL1235931 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov LEVULINIC ACID
The Cochrane Collaboration LEVULINIC ACID

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
116.1 116.0473 -0.26 3 54.37 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.78 - -.49 -3.08 0 8 0.55

Structural Alerts

There are 2 structural alerts for CHEMBL1235931. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A12 - MINERAL SUPPLEMENTS
A12C - OTHER MINERAL SUPPLEMENTS
A12CC - Magnesium
A12CC07 - magnesium levulinate

A - ALIMENTARY TRACT AND METABOLISM
A12 - MINERAL SUPPLEMENTS
A12A - CALCIUM
A12AA - Calcium
A12AA30 - calcium laevulate

ChemSpider ChemSpider:JOOXCMJARBKPKM-UHFFFAOYSA-N
PubChem SID: 144208681 SID: 144213046 SID: 29217860
Wikipedia Levulinic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1235931



ACToR 123-76-2
BindingDB 82191
Brenda 8266 50078 166631 100859 56601
ChEBI 45630
DrugBank DB02239
eMolecules 711531
EPA CompTox Dashboard DTXSID8021648
FDA SRS RYX5QG61EI
Human Metabolome Database HMDB0000720
IBM Patent System FBD9E46922FF6296E778CACB58E58881
LipidMaps LMFA01060006
Mcule MCULE-1392778065
Metabolights MTBLC45630
MolPort MolPort-000-871-621
Nikkaji J10.067F
NMRShiftDB 10008922
PDBe SHF
PubChem 11579
PubChem: Thomson Pharma 15188728
SureChEMBL SCHEMBL20868
ZINC ZINC000000586584

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