Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
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
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
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-
[({(1
R
)-
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-
((((1
R
)-
1-
(3-
((1
E
)-
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