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CHEBI:185622 - Haloperidol glucuronide

ChEBI IDCHEBI:185622
ChEBI NameHaloperidol glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H31ClFNO8
Net Charge0
Average Mass551.995
Monoisotopic Mass551.17222
SMILESO=C(CCCN1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H31ClFNO8/c28-18-7-5-17(6-8-18)27(38-26-23(34)21(32)22(33)24(37-26)25(35)36)11-14-30(15-12-27)13-1-2-20(31)16-3-9-19(29)10-4-16/h3-10,21-24,26,32-34H,1-2,11-15H2,(H,35,36)/t21-,22-,23+,24-,26-/m0/s1
InChIKeyZFNLYKVTHNLKNZ-AMWBNRJOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Haloperidol glucuronide (CHEBI:185622) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(2S,3S,4S,5R,6S)-6-[4-(4-chlorophenyl)-1-[4-(4-luorophenyl)-4-oxobutyl]piperidin-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
35466769ChemSpider