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CHEBI:230774 - 4'-hydroxy-5-carboxy-lumiracoxib

Default Structure
ChEBI IDCHEBI:230774
ChEBI Name4'-hydroxy-5-carboxy-lumiracoxib
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H13ClFNO5
Net Charge0
Average Mass353.733
Monoisotopic Mass353.04663
SMILESCc1ccc(Nc2c(Cl)cc(O)c(C(=O)O)c2F)c(CC(=O)O)c1
InChIInChI=1S/C16H13ClFNO5/c1-7-2-3-10(8(4-7)5-12(21)22)19-15-9(17)6-11(20)13(14(15)18)16(23)24/h2-4,6,19-20H,5H2,1H3,(H,21,22)(H,23,24)
InChIKeyQQKNIFQTDAHPAP-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
4'-hydroxy-5-carboxy-lumiracoxib (CHEBI:230774) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
3-[2-(carboxymethyl)-4-methylanilino]-4-chloro-2-luoro-6-hydroxybenzoic acid
Manual XrefsDatabases
30778585ChemSpider
HMDB0060770HMDB