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CHEBI:84093 - 3-(benzyloxy)-3-oxopropanoic acid

ChEBI IDCHEBI:84093
ChEBI Name3-(benzyloxy)-3-oxopropanoic acid
Stars
DefinitionA dicarboxylic acid monoester obtained by the formal condensation of one of the carboxy groups of malonic acid with benzyl alcohol.
Last Modified3 December 2015
Submitternamrata
DownloadsMolfile
FormulaC10H10O4
Net Charge0
Average Mass194.186
Monoisotopic Mass194.05791
SMILESO=C(O)CC(=O)OCc1ccccc1
InChIInChI=1S/C10H10O4/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKeyCFLAHQSWDKNWPW-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
ChEBI Ontology
Outgoing Relation(s)
3-(benzyloxy)-3-oxopropanoic acid (CHEBI:84093) has functional parent benzyl alcohol (CHEBI:17987)
3-(benzyloxy)-3-oxopropanoic acid (CHEBI:84093) has functional parent malonic acid (CHEBI:30794)
3-(benzyloxy)-3-oxopropanoic acid (CHEBI:84093) has role human urinary metabolite (CHEBI:84087)
3-(benzyloxy)-3-oxopropanoic acid (CHEBI:84093) is a benzyl ester (CHEBI:90628)
3-(benzyloxy)-3-oxopropanoic acid (CHEBI:84093) is a dicarboxylic acid monoester (CHEBI:36244)
IUPAC Name 
3-(benzyloxy)-3-oxopropanoic acid
Synonyms  Source
mono-benzyl malonateHMDB
2-benzyloxycarbonylacetic acidChEBI
benzyl hydrogen malonateChemIDplus
monobenzyl malonateChemIDplus
benzyl hemimalonateChemIDplus
Manual XrefsDatabases
HMDB0059721HMDB
Registry NumbersSources
Reaxys:1960418Reaxys
CAS:40204-26-0ChemIDplus