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ChEBI
> Main
CHEBI:196976 - atractyligenin 2-glucuronide
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ChEBI Name
atractyligenin 2-glucuronide
ChEBI ID
CHEBI:196976
Definition
A diterpene glycoside that is atractyligenin having a single β-
D
-glucuronic acid residue attached at position 2.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Mark Williams
Supplier Information
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Formula
C25H36O10
Net Charge
0
Average Mass
496.553
Monoisotopic Mass
496.23085
InChI
InChI=1S/C25H36O10/c1-
10-
11-
3-
4-
15-
24(2)
9-
12(34-
23-
18(28)
16(26)
17(27)
19(35-
23)
22(32)
33)
7-
13(21(30)
31)
14(24)
5-
6-
25(15,8-
11)
20(10)
29/h11-
20,23,26-
29H,1,3-
9H2,2H3,(H,30,31)
(H,32,33)
/t11-
,12-
,13-
,14-
,15+,16+,17+,18-
,19+,20+,23-
,24-
,25-
/m1/s1
InChIKey
OYOQJMWAEWJXTA-WNFLXSAPSA-N
SMILES
[H]
[C@]
12CC[C@@]
34C[C@@H]
(CC[C@@]
3([H]
)
[C@]
1(C)
C[C@@H]
(C[C@H]
2C(O)
=O)
O[C@@H]
1O[C@@H]
([C@@H]
(O)
[C@H]
(O)
[C@H]
1O)
C(O)
=O)
C(=C)
[C@@H]
4O
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
human blood serum metabolite
Any metabolite (endogenous or exogenous) found in human blood serum samples.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
atractyligenin 2-glucuronide (
CHEBI:196976
)
has functional parent
β-
D
-glucuronic acid (
CHEBI:28860
)
atractyligenin 2-glucuronide (
CHEBI:196976
)
has functional parent
atractyligenin (
CHEBI:196975
)
atractyligenin 2-glucuronide (
CHEBI:196976
)
has role
human blood serum metabolite (
CHEBI:85234
)
atractyligenin 2-glucuronide (
CHEBI:196976
)
is a
β-
D
-glucosiduronic acid (
CHEBI:15341
)
atractyligenin 2-glucuronide (
CHEBI:196976
)
is a
ent
-kaurane diterpenoid (
CHEBI:36760
)
atractyligenin 2-glucuronide (
CHEBI:196976
)
is a
dicarboxylic acid (
CHEBI:35692
)
atractyligenin 2-glucuronide (
CHEBI:196976
)
is a
diterpene glycoside (
CHEBI:71939
)
atractyligenin 2-glucuronide (
CHEBI:196976
)
is a
monosaccharide derivative (
CHEBI:63367
)
IUPAC Name
(2
R
,4
R
,4a
R
,6a
R
,7
S
,9
R
,11a
S
,11b
R
)-
4-
carboxy-
7-
hydroxy-
11b-
methyl-
8-
methylidenetetradecahydro-
6a,9-
methanocyclohepta[
a
]naphthalen-
2-
yl β-
D
-
glucopyranosiduronic acid
Synonyms
Sources
atractyligenin 2-
O
-glucuronide
ChEBI
atractyligenin glucuronide
HMDB
Manual Xrefs
Databases
FDB093670
FooDB
HMDB0240481
HMDB
View more database links
Citations
Types
Sources
24713823
PubMed citation
Europe PMC
31218777
PubMed citation
Europe PMC
33882831
PubMed citation
Europe PMC
37396132
PubMed citation
Europe PMC
Last Modified
06 September 2023