BMRB

Biological Magnetic Resonance Data Bank


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

Hippuric Acid

Graphical representations:

Hippuric acid image

Molecular Formula: C9 H9 N O3

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)

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

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
2-(benzoylamino)acetic acid

PUBCHEM iupac CAS NAME
2-[(oxo-phenylmethyl)amino]acetic acid

PUBCHEM iupac SYSTEMATIC NAME
2-(phenylcarbonylamino)ethanoic acid

PubChem Substance (SID):   85165200   37385468   10524100
PubChem Compound (CID):   464
KEGG: Compound ID   C01586
CAS Registry IDs:   583-10-8   532-93-4   21251-67-2   532-94-5   66407-11-2   140480-84-8   495-69-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 112003_ALDRICH   ChEBI CHEBI:18089   BioCyc CPD-425   ChemIDplus 000495692   ChemSpider 10658403   EINECS 207-806-3   NMRShiftDB 10008879   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.