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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Hippuric Acid
Hippuric Acid synonyms
N-Benzoylglycine; Benzoylaminoacetic acid; HIPPURIC ACID; Benzoylaminoessigsaeure; hippurate; Acido ippurico [Italian]; Phenylcarbonylaminoacetic acid; Hippuric acid; glycine, N-benzoyl-; Benzamidoacetic acid; Acetic acid, (benzoylamino)-
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 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.
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