CHEBI:49165 - montelukast(1−)

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ChEBI Name montelukast(1−)
ChEBI ID CHEBI:49165
ChEBI ASCII Name montelukast(1-)
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C35H35ClNO3S
Net Charge -1
Average Mass 585.17604
Monoisotopic Mass 584.20317
InChI InChI=1S/C35H36ClNO3S/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)/p-1/b15-10+/t32-/m1/s1
InChIKey UCHDWCPVSPXUMX-TZIWLTJVSA-M
SMILES CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
ChEBI Ontology
Outgoing montelukast(1−) (CHEBI:49165) is a aliphatic sulfide (CHEBI:22327)
montelukast(1−) (CHEBI:49165) is a monocarboxylic acid anion (CHEBI:35757)
montelukast(1−) (CHEBI:49165) is a quinolines (CHEBI:26513)
montelukast(1−) (CHEBI:49165) is conjugate base of montelukast (CHEBI:50730)
Incoming montelukast sodium (CHEBI:6993) has part montelukast(1−) (CHEBI:49165)
montelukast (CHEBI:50730) is conjugate acid of montelukast(1−) (CHEBI:49165)
IUPAC Name
{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate
Registry Number Type Source
7612011 Beilstein Registry Number Beilstein
Last Modified
29 April 2008