Biological Magnetic Resonance Data Bank

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

Graphical representations:


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Molecular Formula: C9H9NO3

Natural Isotopic Abundance Mass: 179.17266

Mono-Isotopic Molecular Masses:

  • C12N14: 179.0582431604
  • C13N14: 188.0884367006
  • C12N15: 180.0552780536
  • C13N15: 189.0854715938

InChI string: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

PubChem Compound (CID): 464
CAS Registry number: 583-10-8 532-93-4 21251-67-2 532-94-5 66407-11-2 140480-84-8 495-69-2
Sigma-Aldrich: 112003_ALDRICH
ChEBI: CHEBI:18089
BioCyc: CPD-425
ChemIDplus: 000495692
ChemSpider: 10658403
EINECS: 207-806-3
NMRShiftDB: 10008879
KEGG Compound ID: C01586
Beilstein Handbook Reference: 4-09-00-00778
ChemDB: 4263626
NIST Chemistry WebBook: 2157861166

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,