Biological Magnetic Resonance Data Bank

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


H_b_H5e synonyms


Graphical representations:


View large 3D structure

Molecular Formula: C16H18O4

Natural Isotopic Abundance Mass: 274.31172

Mono-Isotopic Molecular Masses:

  • C12N14: 274.1205090662
  • C13N14: 290.174186471
  • C12N15: 274.1205090662
  • C13N15: 290.174186471

InChI string: InChI=1S/C16H18O4/c1-11-2-8-14(9-3-11)20-15(10-17)16(19)12-4-6-13(18)7-5-12/h2-9,15-19H,10H2,1H3/t15-,16-/m0/s1

USDA_NMR_database: 268 270

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,