EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:191236 - 3-methylbenzylsuccinate(2−)

ChEBI IDCHEBI:191236
ChEBI Name3-methylbenzylsuccinate(2−)
Stars
ASCII Name3-methylbenzylsuccinate(2-)
DefinitionA dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 3-methylbenzylsuccinic acid; Major species at pH 7.3.
Last Modified5 May 2022
SubmitterMetaboLights
DownloadsMolfile
FormulaC12H12O4
Net Charge-2
Average Mass220.224
Monoisotopic Mass220.07466
SMILESCc1cccc(CC(CC(=O)[O-])C(=O)[O-])c1
InChIInChI=1S/C12H14O4/c1-8-3-2-4-9(5-8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/p-2
InChIKeyOHQFGTDAUDLCBG-UHFFFAOYSA-L
Wikipedia
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) hTERT-RPE1 cell (BTO:0004790) MetaboLights (MTBLS682)
Roles Classification
Biological Role:
bacterial xenobiotic metabolite  Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
ChEBI Ontology
Outgoing Relation(s)
3-methylbenzylsuccinate(2−) (CHEBI:191236) has role bacterial xenobiotic metabolite (CHEBI:76976)
3-methylbenzylsuccinate(2−) (CHEBI:191236) is a dicarboxylic acid dianion (CHEBI:28965)
3-methylbenzylsuccinate(2−) (CHEBI:191236) is conjugate base of 3-methylbenzylsuccinic acid (CHEBI:191372)
Incoming Relation(s)
3-methylbenzylsuccinic acid (CHEBI:191372) is conjugate acid of 3-methylbenzylsuccinate(2−) (CHEBI:191236)
IUPAC Name 
2-(3-methylbenzyl)butanedioate
Synonyms  Source
2-[(3-methylphenyl)methyl]butanedioateIUPAC
(3-methylbenzyl)succinateChEBI
3-methylbenzylsuccinic acid dianionChEBI
(3-methylbenzyl)butanedioateChEBI
3-methylbenzylsuccinateChEBI
Manual XrefsDatabases
2766975ChemSpider
3-METHYLBENZYLSUCCINATEWikipedia
Citations