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:


View large 3D structure

Molecular Formula: C10H10O2

Natural Isotopic Abundance Mass: 162.1852

Mono-Isotopic Molecular Masses:

  • C12N14: 162.0680795652
  • C13N14: 172.1016279432
  • C12N15: 162.0680795652
  • C13N15: 172.1016279432

InChI string: InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1

PubChem Compound (CID): 440294
Sigma-Aldrich: 37342_FLUKA
ChEBI: CHEBI:44343
KEGG Compound ID: C04314
UM-BBD: c0334
MMCD: cq_02510
MDL: MFCD00216514
PDB Compound ID: NDH

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,