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CHEBI:57894 - berbamuninium(2+)

ChEBI IDCHEBI:57894
ChEBI Nameberbamuninium(2+)
Stars
DefinitionDication of berbamunine arsing from protonation of both tertiary amino groups; major species at pH 7.3.
Last Modified11 July 2014
DownloadsMolfile
FormulaC36H42N2O6
Net Charge+2
Average Mass598.740
Monoisotopic Mass598.30319
SMILESCOc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CC[NH+]4C)cc3)c1)[NH+](C)CC2
InChIInChI=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/p+2/t29-,30+/m0/s1
InChIKeyFDABVSXGAMFQQH-XZWHSSHBSA-P
ChEBI Ontology
Outgoing Relation(s)
berbamuninium(2+) (CHEBI:57894) is a ammonium ion derivative (CHEBI:35274)
berbamuninium(2+) (CHEBI:57894) is conjugate acid of berbamunine (CHEBI:16777)
Incoming Relation(s)
berbamunine (CHEBI:16777) is conjugate base of berbamuninium(2+) (CHEBI:57894)
IUPAC Name 
(1S)-7-hydroxy-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium
Synonyms  Source
berbamunine cationChEBI
berbamunine(2+)ChEBI
berbamuninium cationChEBI
berbamuniniumChEBI
UniProt Name  Source
berbamunineUniProt