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CHEBI:177735 - Tipelukast

ChEBI IDCHEBI:177735
ChEBI NameTipelukast
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H38O7S
Net Charge0
Average Mass530.683
Monoisotopic Mass530.23382
SMILESCCCc1c(SCCCOc2ccc(C(C)=O)c(OCCCC(=O)O)c2CCC)ccc(C(C)=O)c1O
InChIInChI=1S/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33)
InChIKeyKPWYNAGOBXLMSE-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) Sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
Tipelukast (CHEBI:177735) is a aromatic ketone (CHEBI:76224)
IUPAC Name 
4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulanylpropoxy]-2-propylphenoxy]butanoic acid
Manual XrefsDatabases
D06659KEGG DRUG
DB12435DrugBank
8068898ChemSpider
Registry NumbersSources
CAS:125961-82-2ChemIDplus