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CHEBI:191136 - Sertraline carbamoyl glucuronide

ChEBI IDCHEBI:191136
ChEBI NameSertraline carbamoyl glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H25Cl2NO8
Net Charge0
Average Mass526.369
Monoisotopic Mass525.09572
SMILESCN(C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C24H25Cl2NO8/c1-27(24(33)35-23-20(30)18(28)19(29)21(34-23)22(31)32)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(25)16(26)10-11/h2-6,8,10,12,17-21,23,28-30H,7,9H2,1H3,(H,31,32)/t12-,17-,18-,19-,20+,21-,23-/m0/s1
InChIKeyIFPBIAXQORQOIY-BQOQXNJCSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) INS-1 cell (BTO:0002135) MetaboLights (MTBLS3963)
ChEBI Ontology
Outgoing Relation(s)
Sertraline carbamoyl glucuronide (CHEBI:191136) is a tetralins (CHEBI:36786)
IUPAC Name 
(2S,3S,4S,5R,6S)-6-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
32702255ChemSpider
Registry NumbersSources
CAS:119733-44-7ChemIDplus