Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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3-Furoic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C5H4O3

Natural Isotopic Abundance Mass: 112.08346

Mono-Isotopic Molecular Masses:

  • C12N14: 112.0160439947
  • C13N14: 117.0328181837
  • C12N15: 112.0160439947
  • C13N15: 117.0328181837

InChI string: InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)

PubChem Compound (CID): 10268
CAS Registry number: 488-93-7
MMCD: cq_10623
Beilstein Registry Number: 108638
MDL number: MFCD00005350
CAS Registry number: 488-93-7
Sigma-Aldrich: 163392_ALDRICH
ChEBI: CHEBI:30846
ChemIDplus: 000488937
ChemSpider: 9849
EINECS: 207-689-9
NMRShiftDB: 20051730
NIST Chemistry WebBook: 2041374946
NIST: 2041374946

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,