malic acid   

GtoPdb Ligand ID: 2480

Synonyms: malate
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 94.83
Molecular weight 134.02
XLogP -1.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CC(C(=O)O)O
Isomeric SMILES OC(=O)CC(C(=O)O)O
InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
InChI Key BJEPYKJPYRNKOW-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
2-Hydroxybutanedioic acid
Synonyms
malate
Database Links
CAS Registry No. 6915-15-7 (source: ChEBI)
ChEBI CHEBI:6650
ChEMBL Ligand CHEMBL1455497
GtoPdb PubChem SID 135651516
PubChem CID 525
Search Google for chemical match using the InChIKey BJEPYKJPYRNKOW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BJEPYKJPYRNKOW
Search UniChem for chemical match using the InChIKey BJEPYKJPYRNKOW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone BJEPYKJPYRNKOW
Wikipedia Malic_acid