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CHEBI:168654 - Oxazepam glucuronide

ChEBI IDCHEBI:168654
ChEBI NameOxazepam glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H19ClN2O8
Net Charge0
Average Mass462.842
Monoisotopic Mass462.08299
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H19ClN2O8/c22-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)24-19(18(28)23-12)32-21-16(27)14(25)15(26)17(31-21)20(29)30/h1-8,14-17,19,21,25-27H,(H,23,28)(H,29,30)/t14-,15-,16+,17-,19?,21-/m0/s1
InChIKeyFIKQKGFUBZQEBL-IFBJMGMISA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Oxazepam glucuronide (CHEBI:168654) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(2S,3S,4S,5R,6S)-6-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0041969HMDB
141329ChemSpider
Registry NumbersSources
CAS:6801-81-6ChemIDplus