BMRB

Biological Magnetic Resonance Data Bank


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

phenylglyoxylic acid

Graphical representations:

phenylglyoxylic acid image

Molecular Formula: C8 H6 O3

Natural Isotopic Abundance Mass: 150.13144

Mono-Isotopic Molecular Masses:

  • C12N14: 150.0316940589
  • C13N14: 158.0585327613
  • C12N15: 150.0316940589
  • C13N15: 158.0585327613

InCHi String: InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

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

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
2-oxo-2-phenylacetic acid

PUBCHEM iupac TRADITIONAL NAME
2-keto-2-phenyl-acetic acid

PUBCHEM iupac OPENEYE NAME
2-oxo-2-phenyl-acetic acid

PUBCHEM iupac SYSTEMATIC NAME
2-oxo-2-phenyl-ethanoic acid

PubChem Substance (SID):   111677874   155227   8145168
PubChem Compound (CID):   11915
KEGG: Compound ID   C02137
CAS Registry IDs:   611-73-4
PDB Chemical Component   173
Miscellaneous Databases and IDs:   ChEBI CHEBI:18280   ChemIDplus 000611734   SMID 173   EINECS 210-278-7   NMRShiftDB 10008629   Beilstein Handbook Reference 4-10-00-02737   NIST Chemistry WebBook 3117482764   MMCD cq_01352

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.