Record Information
Creation date2015-10-09 22:33:28 UTC
Update date2017-01-19 02:36:41 UTC
FoodComEx IDPC000935
FoodDB RecordFDB028791
Chemical Information
Description(R)-2-Benzylsuccinate is an aromatic compounds that is an intermediate in Benzoate degradation via CoA ligation. Biodegradation of aromatic compounds is a common process in anoxic environments. The many natural and synthetic aromatic compounds found in the environment are usually degraded by anaerobic microorganisms into only few central intermediates, prior to ring cleavage. Benzoyl-CoA is the most important of these intermediates since a large number of compounds, including chloro-, nitro-, and aminobenzoates, aromatic hydrocarbons, and phenolic compounds, are initially converted to benzoyl-CoA prior to ring reduction and cleavage. (R)-2-Benzylsuccinate can be generated from toluene via the enzyme benzylsuccinate synthase (EC It is then converted to Benzylsuccinyl-CoA via the enzyme benzylsuccinate CoA-transferase BbsE subunit (EC [HMDB]
CAS Number884-33-3
(2R)-2-benzylsuccinic acidhmdb
(R)-2-Benzylsuccinic acidhmdb
L-benzylsuccinic acidhmdb
Chemical FormulaC11H12O4
IUPAC name(2S)-2-benzylbutanedioic acid
InChI IdentifierInChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1
Isomeric SMILESOC(=O)C[C@H](CC1=CC=CC=C1)C(O)=O
Average Molecular Weight208.2106
Monoisotopic Molecular Weight208.073558872
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
  • 3-phenylpropanoic-acid
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
FoodContent Range AverageReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 100 mg
Delivery TimeNot Available
Storage Formsolid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez
Commercial Vendors
AKSci 4543AB
MetaSci HMDB0012127
Sigma-Aldrich HMDB0012127
Toronto Research Chemicals B292000