CHEBI:6066 - isothebaine

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ChEBI Name isothebaine
ChEBI ID CHEBI:6066
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C19H21NO3
Net Charge 0
Average Mass 311.37498
Monoisotopic Mass 311.15214
InChI InChI=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
InChIKey RQCOQZNIQLKGTN-ZDUSSCGKSA-N
SMILES [H][C@@]12Cc3cccc(OC)c3-c3c(O)c(OC)cc(CCN1C)c23
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
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ChEBI Ontology
Outgoing 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 Sources
1-Hydroxy-2,11-dimethoxyaporphine ChemIDplus
2,11-Dimethoxy-1-hydroxyaporphine ChemIDplus
Isothebaine KEGG COMPOUND
Manual Xrefs Databases
C00001873 KNApSAcK
C09550 KEGG COMPOUND
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Registry Number Type Source
568-21-8 CAS Registry Number ChemIDplus
Last Modified
04 January 2017