CHEBI:229915 - ablukast

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name ablukast
ChEBI ID CHEBI:229915
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H34O8
Net Charge 0
Average Mass 498.572
Monoisotopic Mass 498.22537
InChI InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)
InChIKey FGGYJWZYDAROFF-UHFFFAOYSA-N
SMILES O1C(CCC=2C1=CC(OCCCCCOC3=C(CCC)C(O)=C(C=C3)C(=O)C)=C(C2)C(=O)C)C(O)=O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing ablukast (CHEBI:229915) is a aromatic ketone (CHEBI:76224)
IUPAC Name
6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
Manual Xrefs Databases
51496 ChemSpider
D02739 KEGG DRUG
View more database links