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: C6H8O2

Natural Isotopic Abundance Mass: 112.12652

Mono-Isotopic Molecular Masses:

  • C12N14: 112.052429501
  • C13N14: 118.0725585278
  • C12N15: 112.052429501
  • C13N15: 118.0725585278

InChI string: InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2

CAS Registry number: 637-88-7
ChEBI: CHEBI:28286
ChemDB: 6680650
ChemIDplus: 000637887
ChemSpider: 13281172
DTP/NCI: 7192
EINECS: 211-306-0
KEGG Compound ID: C08063
MDL: MFCD00001606
MMCD: cq_04831
NIST Chemistry WebBook: 1117226983
NMRShiftDB: 20000121
PubChem Compound (CID): 12511
Sigma-Aldrich: 125423_ALDRICH
UM-BBD: c0554
ZINC: ZINC03860985

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,