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CHEBI:180532 - 4-Hydroxymethyl Loratadine

ChEBI IDCHEBI:180532
ChEBI Name4-Hydroxymethyl Loratadine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H25ClN2O3
Net Charge0
Average Mass412.917
Monoisotopic Mass412.15537
SMILESCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(CO)ccnc32)CC1
InChIInChI=1S/C23H25ClN2O3/c1-2-29-23(28)26-11-8-15(9-12-26)21-19-6-4-18(24)13-16(19)3-5-20-17(14-27)7-10-25-22(20)21/h4,6-7,10,13,27H,2-3,5,8-9,11-12,14H2,1H3
InChIKeyBCKYTUFUNAGTDV-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS3233)
ChEBI Ontology
Outgoing Relation(s)
4-Hydroxymethyl Loratadine (CHEBI:180532) is a benzocycloheptapyridine (CHEBI:48593)
IUPAC Name 
ethyl 4-[13-chloro-7-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
Manual XrefsDatabases
3373338ChemSpider