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> Main
CHEBI:6066 - isothebaine
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ChEBI Ontology
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ChEBI Name
isothebaine
ChEBI ID
CHEBI:6066
Stars
This entity has been manually annotated by the ChEBI Team.
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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
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
isothebaine (
CHEBI:6066
)
has parent hydride
aporphine (
CHEBI:35643
)
isothebaine (
CHEBI:6066
)
is a
aporphine alkaloid (
CHEBI:134209
)
IUPAC Names
(6a
S
)-
2,11-
dimethoxy-
6-
methyl-
5,6,6a,7-
tetrahydro-
4
H
-
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
View more database links
Registry Number
Type
Source
568-21-8
CAS Registry Number
ChemIDplus
Last Modified
04 January 2017