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ChEBI
> Main
CHEBI:75518 - 2''-
O
-β-
D
-glucosylisoscoparin
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ChEBI Name
2''-
O
-β-
D
-glucosylisoscoparin
ChEBI ID
CHEBI:75518
ChEBI ASCII Name
2''-O-beta-D-glucosylisoscoparin
Definition
A trihydroxyflavone that is isoscoparin glycosylated at position 2'' on the glucosyl ring by a β-
D
-glucosyl residue.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C28H32O16
Net Charge
0
Average Mass
624.54410
Monoisotopic Mass
624.16903
InChI
InChI=1S/C28H32O16/c1-
40-
14-
4-
9(2-
3-
10(14)
31)
13-
5-
11(32)
18-
15(41-
13)
6-
12(33)
19(22(18)
36)
26-
27(24(38)
21(35)
16(7-
29)
42-
26)
44-
28-
25(39)
23(37)
20(34)
17(8-
30)
43-
28/h2-
6,16-
17,20-
21,23-
31,33-
39H,7-
8H2,1H3/t16-
,17-
,20-
,21-
,23+,24+,25-
,26+,27-
,28+/m1/s1
InChIKey
AQQFWSYLUDMDBP-ODEMIOGVSA-N
SMILES
COc1cc(ccc1O)
-
c1cc(=O)
c2c(O)
c([C@@H]
3O[C@H]
(CO)
[C@@H]
(O)
[C@H]
(O)
[C@H]
3O[C@@H]
3O[C@H]
(CO)
[C@@H]
(O)
[C@H]
(O)
[C@H]
3O)
c(O)
cc2o1
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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
2''-
O
-β-
D
-glucosylisoscoparin (
CHEBI:75518
)
has functional parent
isoscoparin (
CHEBI:18200
)
2''-
O
-β-
D
-glucosylisoscoparin (
CHEBI:75518
)
has role
metabolite (
CHEBI:25212
)
2''-
O
-β-
D
-glucosylisoscoparin (
CHEBI:75518
)
is a
C
-glycosyl compound (
CHEBI:20857
)
2''-
O
-β-
D
-glucosylisoscoparin (
CHEBI:75518
)
is a
disaccharide derivative (
CHEBI:63353
)
2''-
O
-β-
D
-glucosylisoscoparin (
CHEBI:75518
)
is a
monomethoxyflavone (
CHEBI:25401
)
2''-
O
-β-
D
-glucosylisoscoparin (
CHEBI:75518
)
is a
trihydroxyflavone (
CHEBI:27116
)
IUPAC Name
(1
S
)-
1,5-
anhydro-
1-
[5,7-
dihydroxy-
2-
(4-
hydroxy-
3-
methoxyphenyl)-
4-
oxo-
4
H
-
chromen-
6-
yl]-
2-
O-
β-
D
-
glucopyranosyl-
D
-
glucitol
Synonym
Source
isoscoparin 2''-
O
-glucoside
ChEBI
Manual Xref
Database
LMPK12110747
LIPID MAPS
View more database links
Last Modified
22 November 2013