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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:3346 - Cancentrine
Main
ChEBI Ontology
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ChEBI Name
Cancentrine
ChEBI ID
CHEBI:3346
Stars
This entity has been manually annotated by a third party.
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Formula
C36H34N2O7
Net Charge
0
Average Mass
606.666
Monoisotopic Mass
606.23660
InChI
InChI=1S/C36H34N2O7/c1-
37-
14-
12-
35-
20-
16-
36(34(35)
45-
32-
24(43-
4)
9-
6-
18(27(32)
35)
15-
21(20)
37)
33(40)
26-
19-
7-
10-
22(41-
2)
29(39)
30(19)
44-
31-
23(42-
3)
8-
5-
17-
11-
13-
38(36)
28(26)
25(17)
31/h5-
10,20-
21,34,39H,11-
16H2,1-
4H3/t20-
,21+,34+,35-
,36+/m1/s1
InChIKey
XWPPHGONALRWBY-SMUAMFJKSA-N
SMILES
COc1ccc2C[C@H]3[C@H]4C[C@]5([C@H]6Oc1c2[C@@]46CCN3C)N1CCc2ccc(OC)c3Oc4c(O)c(OC)ccc4C(C5=O)=C1c23
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
Cancentrine (
CHEBI:3346
)
is a
bisbenzylisoquinoline alkaloid (
CHEBI:133004
)
Cancentrine (
CHEBI:3346
)
is a
dibenzooxazepine (
CHEBI:53802
)
Synonym
Source
Cancentrine
KEGG COMPOUND
Manual Xrefs
Databases
C00001828
KNApSAcK
C09370
KEGG COMPOUND
View more database links
Registry Number
Type
Source
29477-90-5
CAS Registry Number
KEGG COMPOUND
Last Modified
12 August 2016