Biological Magnetic Resonance Data Bank

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


Graphical representations:

Urocanate image

View large 3D structure

Molecular Formula: C6 H6 N2 O2

Natural Isotopic Abundance Mass: 138.1240400000

Mono-Isotopic Molecular Masses:

  • C12N14: 138.042927447
  • C13N14: 144.063056474
  • C12N15: 140.036997234
  • C13N15: 146.0571262604

InChI String: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+

canonical SMILES: C1=C(NC=N1)C=CC(=O)O

IUPAC: IUPAC openeye: IUPAC cas: IUPAC systematic
3-(3H-imidazol-4-yl)prop-2-enoic acid

IUPAC traditional
3-(3H-imidazol-4-yl)acrylic acid

PubChem Substance (SID):   111677738   150823   4043
PubChem Compound (CID):   1178
KEGG: Compound ID   C00785
CAS Registry IDs:   104-98-3
PDB Chemical Component   URO
Miscellaneous Databases and IDs:   ChemIDplus 000104983   EINECS 203-258-4   CCRIS 3414   Beilstein Handbook Reference 4-25-00-00786

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,