EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:180527 - 2-Hydroxymethyl Loratadine

ChEBI IDCHEBI:180527
ChEBI Name2-Hydroxymethyl Loratadine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H25ClN2O3
Net Charge0
Average Mass412.917
Monoisotopic Mass412.15537
SMILESCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(CO)nc32)CC1
InChIInChI=1S/C23H25ClN2O3/c1-2-29-23(28)26-11-9-15(10-12-26)21-20-8-6-18(24)13-17(20)4-3-16-5-7-19(14-27)25-22(16)21/h5-8,13,27H,2-4,9-12,14H2,1H3
InChIKeyXTEULJRKHVVHLA-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS3233)
ChEBI Ontology
Outgoing Relation(s)
2-Hydroxymethyl Loratadine (CHEBI:180527) is a benzocycloheptapyridine (CHEBI:48593)
IUPAC Name 
ethyl 4-[13-chloro-5-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
Manual XrefsDatabases
21896763ChemSpider