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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:3193 - brucine
Main
ChEBI Ontology
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ChEBI Name
brucine
ChEBI ID
CHEBI:3193
Stars
This entity has been manually annotated by a third party.
Supplier Information
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Formula
C23H26N2O4
Net Charge
0
Average Mass
394.464
InChI
InChI=1S/C23H26N2O4/c1-
27-
16-
8-
14-
15(9-
17(16)
28-
2)
25-
20(26)
10-
18-
21-
13-
7-
19-
23(14,22(21)
25)
4-
5-
24(19)
11-
12(13)
3-
6-
29-
18/h3,8-
9,13,18-
19,21-
22H,4-
7,10-
11H2,1-
2H3/t13-
,18-
,19-
,21-
,22-
,23+/m0/s1
InChIKey
RRKTZKIUPZVBMF-IBTVXLQLSA-N
SMILES
COc1cc2N3[C@H]4[C@@H]5[C@H](CC3=O)OCC=C3CN6CC[C@]4([C@@H]6C[C@H]53)c2cc1OC
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
brucine (
CHEBI:3193
)
is a
monoterpenoid indole alkaloid (
CHEBI:65323
)
brucine (
CHEBI:3193
)
is a
organic heteroheptacyclic compound (
CHEBI:52157
)
Incoming
5-oxobrucine (
CHEBI:132707
)
has functional parent
brucine (
CHEBI:3193
)
pseudobrucine (
CHEBI:132667
)
has functional parent
brucine (
CHEBI:3193
)
Synonym
Source
Brucine
KEGG COMPOUND
Manual Xrefs
Databases
3151
PPDB
C00001695
KNApSAcK
C09084
KEGG COMPOUND
LSM-5758
LINCS
View more database links
Registry Number
Type
Source
357-57-3
CAS Registry Number
KEGG COMPOUND
Last Modified
11 April 2017