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CHEBI:6993 - montelukast sodium

ChEBI IDCHEBI:6993
ChEBI Namemontelukast sodium
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC35H35ClNO3S.Na
Net Charge0
Average Mass608.179
Monoisotopic Mass607.19239
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIInChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m1./s1
InChIKeyLBFBRXGCXUHRJY-HKHDRNBDSA-M
ChEBI Ontology
Outgoing Relation(s)
montelukast sodium (CHEBI:6993) has part montelukast(1−) (CHEBI:49165)
montelukast sodium (CHEBI:6993) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
sodium {1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate
Synonyms  Source
Montelukast sodiumKEGG COMPOUND
1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid monosodium saltChemIDplus
Sodium 1-((((R)-m -((E)-2-(7-chloro-2-quinolyl)vinyl)-alpha-(o-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetateChemIDplus
Montelukast sodium saltPatent
Brand Names  Source
SingulairChemIDplus
SingularDrugBank
MontairDrugBank
Manual XrefsDatabases
EP1886997Patent
D00529KEGG DRUG
Registry NumbersSources
Beilstein:7612011Beilstein
CAS:151767-02-1KEGG COMPOUND
CAS:151767-02-1ChemIDplus