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> Main
CHEBI:65054 - 3,4-methylenedioxymandelic acid
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ChEBI Name
3,4-methylenedioxymandelic acid
ChEBI ID
CHEBI:65054
Definition
A 2-hydroxy monocarboxylic acid that is mandelic acid in which positions 3 and 4 on the benzene ring are substituted by a methylenedioxy group.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C9H8O5
Net Charge
0
Average Mass
196.15680
Monoisotopic Mass
196.03717
InChI
InChI=1S/C9H8O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8,10H,4H2,(H,11,12)
InChIKey
CLUJFRCEPFNVHW-UHFFFAOYSA-N
SMILES
OC(C(O)=O)c1ccc2OCOc2c1
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
3,4-methylenedioxymandelic acid (
CHEBI:65054
)
has functional parent
mandelic acid (
CHEBI:35825
)
3,4-methylenedioxymandelic acid (
CHEBI:65054
)
has role
metabolite (
CHEBI:25212
)
3,4-methylenedioxymandelic acid (
CHEBI:65054
)
is a
2-hydroxy monocarboxylic acid (
CHEBI:49302
)
3,4-methylenedioxymandelic acid (
CHEBI:65054
)
is a
benzodioxoles (
CHEBI:38298
)
IUPAC Name
1,3-benzodioxol-5-yl(hydroxy)acetic acid
Synonym
Source
alpha-Hydroxy-1,3-benzodioxole-5-acetic acid
ChemIDplus
Registry Numbers
Types
Sources
209546
Reaxys Registry Number
Reaxys
27738-46-1
CAS Registry Number
ChemIDplus
Citation
Type
Source
17439666
PubMed citation
Europe PMC
Last Modified
26 June 2012