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CHEBI:229841 - celecoxib glucuronide

ChEBI IDCHEBI:229841
ChEBI Namecelecoxib glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H20F3N3O10S
Net Charge0
Average Mass587.485
Monoisotopic Mass587.08215
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C23H20F3N3O10S/c24-23(25,26)15-9-14(29(28-15)12-5-7-13(8-6-12)40(27,36)37)10-1-3-11(4-2-10)21(35)39-22-18(32)16(30)17(31)19(38-22)20(33)34/h1-9,16-19,22,30-32H,(H,33,34)(H2,27,36,37)/t16-,17-,18+,19-,22-/m0/s1
InChIKeyZSTBSABHKHAHNU-QUXXCFOZSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
celecoxib glucuronide (CHEBI:229841) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(4-sulamoylphenyl)-5-(triluoromethyl)pyrazol-3-yl]benzoyl]oxyoxane-2-carboxylic acid
Manual XrefsDatabases
8591384ChemSpider
HMDB0061132HMDB