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CHEBI:178226 - Domesticine

ChEBI IDCHEBI:178226
ChEBI NameDomesticine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H19NO4
Net Charge0
Average Mass325.364
Monoisotopic Mass325.13141
SMILES[H][C@]12Cc3cc4c(cc3-c3c(O)c(OC)cc(c31)CCN2C)OCO4
InChIInChI=1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1
InChIKeyZMNSHBTYBQNBPV-ZDUSSCGKSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Domesticine (CHEBI:178226) is a isoquinoline alkaloid (CHEBI:24921)
IUPAC Name 
(12S)-18-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-19-ol
Manual XrefsDatabases
144307ChemSpider
C19980KEGG COMPOUND
Registry NumbersSources
CAS:476-71-1ChemIDplus