Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:57894 - berbamuninium(2+)
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
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
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
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
(1
S
)-
7-
hydroxy-
1-
[4-
(2-
hydroxy-
5-
{[(1
R
)-
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