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CHEBI:186175 - Propranolol glucuronide

ChEBI IDCHEBI:186175
ChEBI NamePropranolol glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H29NO8
Net Charge0
Average Mass435.473
Monoisotopic Mass435.18932
SMILESCC(C)NCC(COc1cccc2ccccc12)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/t14?,17-,18-,19+,20-,22+/m0/s1
InChIKeyPCALHJGQCKATMK-PLEVBHNASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Propranolol glucuronide (CHEBI:186175) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylic acid
Manual XrefsDatabases
106728ChemSpider
Registry NumbersSources
CAS:66322-66-5ChemIDplus