BMRB

Biological Magnetic Resonance Data Bank


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

Graphical representations:

2-Furoic acid image

View large 3D structure

Molecular Formula: C5 H4 O3

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)4-2-1-3-8-4/h1-3H,(H,6,7)

canonical and isomeric SMILES: C1=COC(=C1)C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
furan-2-carboxylic acid

PUBCHEM iupac TRADITIONAL NAME
2-furoic acid

PUBCHEM iupac CAS NAME
2-furancarboxylic acid

PubChem Substance (SID):   85165130   8145379   24894811
PubChem Compound (CID):   6919
KEGG: Compound ID   F20505_ALDRICH
CAS Registry IDs:   88-14-2
PDB Chemical Component   C21   FOA
Miscellaneous Databases and IDs:   Ambinter STK256918   ChEBI CHEBI:30845   ChemSpider 13885741   DiscoveryGate 6919   Sigma-Aldrich F20505_ALDRICH   MMDB 43825.9

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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, https://www.nature.com/articles/sdata201773