BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

benzylsuccinic acid

Graphical representations:

benzylsuccinic acid image

Molecular Formula: C11 H12 O4

Natural Isotopic Abundance Mass: 208.21058

Mono-Isotopic Molecular Masses:

  • C12N14: 208.0735588736
  • C13N14: 219.1104620894
  • C12N15: 208.0735588736
  • C13N15: 219.1104620894

InCHi String: InChI=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)

canonical and isomeric SMILES: C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-benzylbutanedioic acid

PUBCHEM iupac TRADITIONAL NAME
2-benzylsuccinic acid

PUBCHEM iupac SYSTEMATIC NAME
2-(phenylmethyl)butanedioic acid

PubChem Substance (SID):   10537435   24892039   17439402
PubChem Compound (CID):   3858
KEGG: Compound ID   n/a
CAS Registry IDs:   884-33-3
PDB Chemical Component   BZS
Miscellaneous Databases and IDs:   Sigma-Aldrich B8011_SIGMA   ChEBI CHEBI:16054   PDSP nsc20708   NIST Chemistry WebBook 4014780189   NIST 4014780189   MMCD cq_06487   MDL MFCD00055798

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.