CHEBI:6993 - montelukast sodium

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name montelukast sodium
ChEBI ID CHEBI:6993
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C35H35ClNNaO3S
Net Charge 0
Average Mass 608.16581
Monoisotopic Mass 607.19239
InChI InChI=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
InChIKey LBFBRXGCXUHRJY-HKHDRNBDSA-M
SMILES [Na+].CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
ChEBI Ontology
Outgoing 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 Sources
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 salt ChemIDplus
Montelukast sodium KEGG COMPOUND
Montelukast sodium salt Patent
Sodium 1-((((R)-m -((E)-2-(7-chloro-2-quinolyl)vinyl)-alpha-(o-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetate ChemIDplus
Brand Names Sources
Montair DrugBank
Singulair ChemIDplus
Singular DrugBank
Manual Xrefs Databases
D00529 KEGG DRUG
EP1886997 Patent
View more database links
Registry Numbers Types Sources
151767-02-1 CAS Registry Number KEGG COMPOUND
151767-02-1 CAS Registry Number ChemIDplus
7612011 Beilstein Registry Number Beilstein
Last Modified
28 July 2014