Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Benzylsuccinic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C11H12O4

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)/t9-/m0/s1

PubChem Compound (CID): 3858
CAS Registry number: 884-33-3
Sigma-Aldrich: B8011_SIGMA
ChEBI: CHEBI:16054
PDSP: nsc20708
NIST Chemistry WebBook: 4014780189
NIST: 4014780189
MMCD: cq_06487
MDL: MFCD00055798
PDB Compound ID: BZS

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,