CHEBI:179101 - 2-Benzylmalic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 2-Benzylmalic acid
ChEBI ID CHEBI:179101
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C11H12O5
Net Charge 0
Average Mass 224.212
Monoisotopic Mass 224.06847
InChI InChI=1S/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)
InChIKey ZNAJIKYTBCGAQQ-UHFFFAOYSA-N
SMILES OC(CC1=CC=CC=C1)(CC(O)=O)C(O)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 2-Benzylmalic acid (CHEBI:179101) is a benzenes (CHEBI:22712)
2-Benzylmalic acid (CHEBI:179101) is a monocarboxylic acid (CHEBI:25384)
IUPAC Name
2-benzyl-2-hydroxybutanedioic acid
Manual Xrefs Databases
134147 ChemSpider
HMDB0142172 HMDB
View more database links
Registry Number Type Source
16947-49-2 CAS Registry Number ChemIDplus