CHEBI:16777 - berbamunine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name berbamunine
ChEBI ID CHEBI:16777
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:22752, CHEBI:3064, CHEBI:13892
Supplier Information
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Formula C36H40N2O6
Net Charge 0
Average Mass 596.71268
Monoisotopic Mass 596.28864
InChI InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30+/m0/s1
InChIKey FDABVSXGAMFQQH-XZWHSSHBSA-N
SMILES COc1cc2CCN(C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O
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 berbamunine (CHEBI:16777) is a benzyltetrahydroisoquinoline (CHEBI:26901)
berbamunine (CHEBI:16777) is a bisbenzylisoquinoline alkaloid (CHEBI:133004)
berbamunine (CHEBI:16777) is a isoquinolinol (CHEBI:24923)
berbamunine (CHEBI:16777) is conjugate base of berbamuninium(2+) (CHEBI:57894)
Incoming 2'-norberbamunine (CHEBI:845) has functional parent berbamunine (CHEBI:16777)
berbamuninium(2+) (CHEBI:57894) is conjugate acid of berbamunine (CHEBI:16777)
IUPAC Name
(1S)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
Synonyms Sources
(1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol KEGG COMPOUND
(1S)-1,2,3,4-tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol ChEBI
Berbamunine KEGG COMPOUND
Manual Xrefs Databases
C00025262 KNApSAcK
C00027522 KNApSAcK
C05177 KEGG COMPOUND
View more database links
Registry Number Type Source
485-18-7 CAS Registry Number KEGG COMPOUND
Last Modified
12 August 2016