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/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

PubChem Compound (CID): 1183
CAS Registry number: 52447-63-9 121-33-5 8014-42-4
Sigma-Aldrich: V2375_SIGMA
ChEBI: CHEBI:18346
ChemBank: NCI60_001085
HSDB: 1027
ChemIDplus: 000121335
ChemSpider: 13876438
EINECS: 204-465-2
CCRIS: 2687
NMRShiftDB: 10008648
CambridgeSoft Corporation: 10084
EPA DSSTox: 1969
ZINC: ZINC02567933
UM-BBD: c0193
KEGG Compound ID: D00091
Beilstein Handbook Reference: 4-08-00-01763
ChemDB: 3969613
NCGC: NCGC00091645-01
FEMA No.: 3107
NIST Chemistry WebBook: 1410779504
PDB Compound ID: V55

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,