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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:7910 - paniculatin
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ChEBI Ontology
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ChEBI Name
paniculatin
ChEBI ID
CHEBI:7910
Definition
A hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and β-
D
-glucopyranosyl residues at positions 6 and 8 via
C
-glycosidic linkages.
Stars
This entity has been manually annotated by a third party.
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Formula
C27H30O15
Net Charge
0
Average Mass
594.51810
InChI
InChI=1S/C27H30O15/c28-
5-
11-
17(32)
21(36)
23(38)
26(41-
11)
14-
19(34)
13-
16(31)
10(8-
1-
3-
9(30)
4-
2-
8)
7-
40-
25(13)
15(20(14)
35)
27-
24(39)
22(37)
18(33)
12(6-
29)
42-
27/h1-
4,7,11-
12,17-
18,21-
24,26-
30,32-
39H,5-
6H2/t11-
,12-
,17-
,18-
,21+,22+,23-
,24-
,26+,27+/m1/s1
InChIKey
ISNRVVKKHPECQN-BOLWDHOCSA-N
SMILES
OC[C@H]
1O[C@H]
([C@H]
(O)
[C@@H]
(O)
[C@@H]
1O)
c1c(O)
c([C@@H]
2O[C@H]
(CO)
[C@@H]
(O)
[C@H]
(O)
[C@H]
2O)
c2occ(-
c3ccc(O)
cc3)
c(=O)
c2c1O
Roles Classification
Biological Role
(s):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
paniculatin (
CHEBI:7910
)
has functional parent
isoflavone (
CHEBI:18220
)
paniculatin (
CHEBI:7910
)
has role
plant metabolite (
CHEBI:76924
)
paniculatin (
CHEBI:7910
)
is a
C
-glycosyl compound (
CHEBI:20857
)
paniculatin (
CHEBI:7910
)
is a
hydroxyisoflavone (
CHEBI:38755
)
Manual Xrefs
Databases
C00002557
KNApSAcK
C10513
KEGG COMPOUND
LMPK12050162
LIPID MAPS
View more database links
Registry Numbers
Types
Sources
32361-88-9
CAS Registry Number
KEGG COMPOUND
32361-88-9
CAS Registry Number
ChemIDplus
5210257
Reaxys Registry Number
Reaxys
Citation
Type
Source
5799769
PubMed citation
Europe PMC
Last Modified
24 June 2015