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ChEBI
> Main
CHEBI:73961 - 1-salicylate glucuronide
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ChEBI Ontology
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ChEBI Name
1-salicylate glucuronide
ChEBI ID
CHEBI:73961
Definition
A β-
D
-glucosiduronic acid that is the glucuronide conjugate of salicyclic acid.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C13H14O9
Net Charge
0
Average Mass
314.24490
Monoisotopic Mass
314.06378
InChI
InChI=1S/C13H14O9/c14-
7-
8(15)
10(12(19)
20)
22-
13(9(7)
16)
21-
6-
4-
2-
1-
3-
5(6)
11(17)
18/h1-
4,7-
10,13-
16H,(H,17,18)
(H,19,20)
/t7-
,8-
,9+,10-
,13+/m0/s1
InChIKey
JSCWDKKMLIQCMR-CDHFTJPESA-N
SMILES
O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccccc1C(O)=O
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):
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
1-salicylate glucuronide (
CHEBI:73961
)
has functional parent
salicylic acid (
CHEBI:16914
)
1-salicylate glucuronide (
CHEBI:73961
)
has role
metabolite (
CHEBI:25212
)
1-salicylate glucuronide (
CHEBI:73961
)
is a
β-
D
-glucosiduronic acid (
CHEBI:15341
)
1-salicylate glucuronide (
CHEBI:73961
)
is a
benzoic acids (
CHEBI:22723
)
1-salicylate glucuronide (
CHEBI:73961
)
is conjugate acid of
1-salicylate O-glucuronide(1-) (
CHEBI:176976
)
Incoming
1-salicylate O-glucuronide(1-) (
CHEBI:176976
)
is conjugate base of
1-salicylate glucuronide (
CHEBI:73961
)
IUPAC Name
2-carboxyphenyl β-
D
-glucopyranosiduronic acid
Manual Xrefs
Databases
2341148
ChemSpider
FDB027465
FooDB
HMDB0010313
HMDB
View more database links
Registry Numbers
Types
Sources
42422
Reaxys Registry Number
Reaxys
7695-70-7
CAS Registry Number
ChemIDplus
Citations
Types
Sources
27347750
PubMed citation
Europe PMC
28224155
PubMed citation
Europe PMC
Last Modified
03 August 2021