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ChEBI
> Main
CHEBI:80744 - isosilybin
Main
ChEBI Ontology
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ChEBI Name
isosilybin
ChEBI ID
CHEBI:80744
Definition
A flavonolignan isolated from
Silybum marianum
.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C25H22O10
Net Charge
0
Average Mass
482.43620
Monoisotopic Mass
482.12130
InChI
InChI=1S/C25H22O10/c1-
32-
17-
6-
11(2-
4-
14(17)
28)
24-
20(10-
26)
33-
18-
7-
12(3-
5-
16(18)
34-
24)
25-
23(31)
22(30)
21-
15(29)
8-
13(27)
9-
19(21)
35-
25/h2-
9,20,23-
29,31H,10H2,1H3/t20?,23-
,24?,25+/m0/s1
InChIKey
FDQAOULAVFHKBX-DBMPWETRSA-N
SMILES
COc1cc(ccc1O)C1Oc2ccc(cc2OC1CO)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O
Metabolite of Species
Details
Silybum marianum
(NCBI:txid92921)
See:
PubMed
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
isosilybin (
CHEBI:80744
)
has role
plant metabolite (
CHEBI:76924
)
isosilybin (
CHEBI:80744
)
is a
flavonolignan (
CHEBI:72709
)
isosilybin (
CHEBI:80744
)
is a
guaiacols (
CHEBI:134251
)
isosilybin (
CHEBI:80744
)
is a
polyphenol (
CHEBI:26195
)
isosilybin (
CHEBI:80744
)
is a
secondary α-hydroxy ketone (
CHEBI:2468
)
IUPAC Name
(2
R
,3
R
)-
3,5,7-
trihydroxy-
2-
[2-
(4-
hydroxy-
3-
methoxyphenyl)-
3-
(hydroxymethyl)-
2,3-
dihydro-
1,4-
benzodioxin-
6-
yl]-
2,3-
dihydro-
4
H
-
1-
benzopyran-
4-
one
Manual Xrefs
Databases
C00008662
KNApSAcK
C16808
KEGG COMPOUND
HMDB0033322
HMDB
View more database links
Registry Numbers
Types
Sources
72581-71-6
CAS Registry Number
KEGG COMPOUND
8952975
Reaxys Registry Number
Reaxys
Citations
Types
Sources
24456525
PubMed citation
Europe PMC
25708739
PubMed citation
Europe PMC
25970128
PubMed citation
Europe PMC
Last Modified
06 February 2018