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CHEBI:6066 - isothebaine

ChEBI IDCHEBI:6066
ChEBI Nameisothebaine
Stars
Last Modified4 January 2017
DownloadsMolfile
FormulaC19H21NO3
Net Charge0
Average Mass311.381
Monoisotopic Mass311.15214
SMILES[H][C@]12Cc3cccc(OC)c3-c3c(O)c(OC)cc(c31)CCN2C
InChIInChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1
InChIKeyRQCOQZNIQLKGTN-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)
isothebaine (CHEBI:6066) has parent hydride aporphine (CHEBI:35643)
isothebaine (CHEBI:6066) is a aporphine alkaloid (CHEBI:134209)
IUPAC Names 
(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
1-hydroxy-2,11-dimethoxyaporphine
Synonyms  Source
IsothebaineKEGG COMPOUND
2,11-Dimethoxy-1-hydroxyaporphineChemIDplus
1-Hydroxy-2,11-dimethoxyaporphineChemIDplus
Manual XrefsDatabases
C09550KEGG COMPOUND
C00001873KNApSAcK
Registry NumbersSources
CAS:568-21-8ChemIDplus
CAS:568-21-8KEGG COMPOUND