CHEBI:57894 - berbamuninium(2+)

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ChEBI Name berbamuninium(2+)
ChEBI ID CHEBI:57894
Definition Dication of berbamunine arsing from protonation of both tertiary amino groups; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C36H42N2O6
Net Charge +2
Average Mass 598.72850
Monoisotopic Mass 598.30319
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/p+2/t29-,30+/m0/s1
InChIKey FDABVSXGAMFQQH-XZWHSSHBSA-P
SMILES COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O
ChEBI Ontology
Outgoing berbamuninium(2+) (CHEBI:57894) is a ammonium ion derivative (CHEBI:35274)
berbamuninium(2+) (CHEBI:57894) is conjugate acid of berbamunine (CHEBI:16777)
Incoming 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 Sources
berbamunine UniProt
berbamunine cation ChEBI
berbamunine(2+) ChEBI
berbamuninium ChEBI
berbamuninium cation ChEBI
Last Modified
11 July 2014