CHEBI:3193 - brucine

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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
Monoisotopic Mass 394.189
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