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: C8H8O3

Natural Isotopic Abundance Mass: 152.14732

Mono-Isotopic Molecular Masses:

  • C12N14: 152.0473441231
  • C13N14: 160.0741828255
  • C12N15: 152.0473441231
  • C13N15: 160.0741828255

InChI string: InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

PubChem Compound (CID): 7478
CAS Registry number: 100-09-4 1335-08-6
Sigma-Aldrich: 84688_FLUKA
ChEBI: CHEBI:40813
ChemBank: NCIOpen2_004706
ChemIDplus: 001335086
MMDB: 38030.6
EINECS: 215-618-8
NMRShiftDB: 10024826
CambridgeSoft Corporation: 574
DrugBank: EXPT00523
KEGG Compound ID: C02519
ChemDB: 5083746
NIST Chemistry WebBook: 1247760877
PDB Compound ID: ANN

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,