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
Structure
3D MOL 2D MOL
#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
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKey
BJEPYKJPYRNKOW-REOHCLBHSA-N
Cross-matching ID
PubChem CID
222656
ChEBI ID
CHEMBL30797
CAS Number
636-61-3
UNII
P750Y95K96
DrugBank ID
DB03499
INTEDE ID
DR2056
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.