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CHEBI:184056 - Indomethacin heptyl ester

ChEBI IDCHEBI:184056
ChEBI NameIndomethacin heptyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H30ClNO4
Net Charge0
Average Mass455.982
Monoisotopic Mass455.18634
SMILESCCCCCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIInChI=1S/C26H30ClNO4/c1-4-5-6-7-8-15-32-25(29)17-22-18(2)28(24-14-13-21(31-3)16-23(22)24)26(30)19-9-11-20(27)12-10-19/h9-14,16H,4-8,15,17H2,1-3H3
InChIKeyPYBCHCVNKGZCOH-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
ChEBI Ontology
Outgoing Relation(s)
Indomethacin heptyl ester (CHEBI:184056) is a N-acylindole (CHEBI:75884)
IUPAC Name 
heptyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
Manual XrefsDatabases
8564762ChemSpider