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:


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Molecular Formula: C11H12N2O3

Natural Isotopic Abundance Mass: 220.22458

Mono-Isotopic Molecular Masses:

  • C12N14: 220.0847922619
  • C13N14: 231.1216954777
  • C12N15: 222.0788620483
  • C13N15: 233.1157652641

InChI string: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1

PubChem Compound (CID): 439280
CAS Registry number: 4350-09-8
Sigma-Aldrich: H9772_SIGMA
ChEBI: CHEBI:17780
EPA DSSTox: 5437
ChemSpider: 388413
KEGG Compound ID: C00643
PDB Compound ID: HRP

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,