BMRB

Biological Magnetic Resonance Data Bank


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

Benzoate

Graphical representations:

Benzoate image

View large 3D structure

Molecular Formula: C7 H6 O2

Natural Isotopic Abundance Mass: 122.1213400000

Mono-Isotopic Molecular Masses:

  • C12N14: 122.036779437
  • C13N14: 129.060263301
  • C12N15: 122.036779437
  • C13N15: 129.060263301

InChI String: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

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

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
benzoic acid

PubChem Substance (SID):   85165104   149085   3480
PubChem Compound (CID):   243
KEGG: Compound ID   C00180
CAS Registry IDs:   8013-63-6   65-85-0
PDB Chemical Component   BEZ   BOX
Miscellaneous Databases and IDs:   ChemIDplus 000065850   EINECS 200-618-2   Caswell No. 081   CCRIS 1893   EPA Pesticide Chemical Code 009101   HSDB 704   FEMA No. 2131

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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, https://www.nature.com/articles/sdata201773