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CHEBI:49165 - montelukast(1−)

ChEBI IDCHEBI:49165
ChEBI Namemontelukast(1−)
Stars
ASCII Namemontelukast(1-)
Last Modified29 April 2008
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC35H35ClNO3S
Net Charge-1
Average Mass585.189
Monoisotopic Mass584.20317
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=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
InChIKeyUCHDWCPVSPXUMX-TZIWLTJVSA-M
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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 NumbersSources
Beilstein:7612011Beilstein