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CHEBI:65054 - 3,4-methylenedioxymandelic acid

ChEBI IDCHEBI:65054
ChEBI Name3,4-methylenedioxymandelic acid
Stars
DefinitionA 2-hydroxy monocarboxylic acid that is mandelic acid in which positions 3 and 4 on the benzene ring are substituted by a methylenedioxy group.
Last Modified26 June 2012
SubmitterSteve
DownloadsMolfile
FormulaC9H8O5
Net Charge0
Average Mass196.158
Monoisotopic Mass196.03717
SMILESO=C(O)C(O)c1ccc2c(c1)OCO2
InChIInChI=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)
InChIKeyCLUJFRCEPFNVHW-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
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 acidChemIDplus
Registry NumbersSources
Reaxys:209546Reaxys
CAS:27738-46-1ChemIDplus
Citations