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CHEBI:229893 - hydroxycelecoxib

ChEBI IDCHEBI:229893
ChEBI Namehydroxycelecoxib
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H14F3N3O3S
Net Charge0
Average Mass397.378
Monoisotopic Mass397.07080
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CO)cc2)cc1
InChIInChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-15(12-3-1-11(10-24)2-4-12)23(22-16)13-5-7-14(8-6-13)27(21,25)26/h1-9,24H,10H2,(H2,21,25,26)
InChIKeyICRSYPPLGADZKA-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
hydroxycelecoxib (CHEBI:229893) is a pyrazoles (CHEBI:26410)
hydroxycelecoxib (CHEBI:229893) is a ring assembly (CHEBI:36820)
IUPAC Name 
4-[5-[4-(hydroxymethyl)phenyl]-3-(triluoromethyl)pyrazol-1-yl]benzenesulonamide
Manual XrefsDatabases
HMDB0013995HMDB
8084428ChemSpider
G71099KEGG GLYCAN