Biological Magnetic Resonance Data Bank

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

Graphical representations:


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Molecular Formula: C8H6O3

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)

PubChem Compound (CID): 11915
CAS Registry number: 611-73-4
ChEBI: CHEBI:18280
ChemIDplus: 000611734
SMID: 173
EINECS: 210-278-7
NMRShiftDB: 10008629
KEGG Compound ID: C02137
Beilstein Handbook Reference: 4-10-00-02737
NIST Chemistry WebBook: 3117482764
MMCD: cq_01352
PDB Compound ID: 173

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,