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: C7H8O2

Natural Isotopic Abundance Mass: 124.13722

Mono-Isotopic Molecular Masses:

  • C12N14: 124.052429501
  • C13N14: 131.0759133656
  • C12N15: 124.052429501
  • C13N15: 131.0759133656

InChI string: InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3

PubChem Compound (CID): 340
CAS Registry number: 488-17-5
BioCyc: CPD-111
ChEBI: CHEBI:18404
ChemSpider: 15287379
NIST: 2674916221
KEGG Compound ID: C02923
DTP/NCI: 66523
ZINC: ZINC00002503 00002503
NMRShiftDB: 20035578
Sigma-Aldrich: M34006_ALDRICH
ChemDB: 4734708
PDB Compound ID: MBD

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,