Details of the Drug

General Information of Drug (ID: DMMCJLH)

• Drug Name: Malate
• Synonyms: Apple acid; Butanedioic acid, hydroxy-, (2S)-; J3TZF807X5; L(-)-Malic acid; L-(-)-Malic acid; L-2-Hydroxybutanedioic acid; L-Apple acid; L-Hydroxybutanedioic acid; L-Hydroxysuccinic acid; L-Malic acid; L-malate; Malic acid, L-; S-(-)-Malic acid; S-2-Hydroxybutanedioic acid; (-)-(S)-Malic acid; (-)-Hydroxysuccinic acid; (-)-L-Malic acid; (-)-Malic acid; (2S)-2-Hydroxybutanedioic acid; (S)-(-)-Hydroxysuccinic acid; (S)-2-hydroxysuccinic acid; (S)-Malic acid; (S)-malate; 97-67-6; MFCD00064213; NSC9232; UNII-J3TZF807X5
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 134.09
  Logarithm of the Partition Coefficient (xlogp); -1.3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C4H6O5
  IUPAC Name: (2S)-2-hydroxybutanedioic acid
  Canonical SMILES: C(C(C(=O)O)O)C(=O)O
  InChI: BJEPYKJPYRNKOW-REOHCLBHSA-N
  InChIKey: 1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
• Cross-matching ID:
  PubChem CID: 222656
  ChEBI ID: CHEBI:30797
  CAS Number: 636-61-3
  INTEDE ID: DR2056

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
NADP-dependent malic enzyme (ME1)	DE97WM8	MAOX_HUMAN	Substrate	[1]
L-malate:NADP(+) oxidoreductase (maeB)	DEIRBUF	MAO2_ECOLI	Substrate	[2], [3]

References

• [1] Structural characteristics of the nonallosteric human cytosolic malic enzyme. Biochim Biophys Acta. 2014 Oct;1844(10):1773-83.
• [2] Thermostable, ammonium-activated malic enzyme of Clostridium thermocellum. Biochim Biophys Acta. 1981 Aug 13;660(2):251-5.
• [3] The correlation between Clostridium-difficile infection and human gut concentrations of Bacteroidetes phylum and clostridial species. Eur J Clin Microbiol Infect Dis. 2014 Mar;33(3):377-83.