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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4-hydroxy-2,5-dimethylfuran-3-one

4-hydroxy-2,5-dimethylfuran-3-one synonyms

4-Hydroxy-2,5-dimethyl-3(2H)-furanone

Wikipedia:

Graphical representations:

4-hydroxy-2,5-dimethylfuran-3-one image

View large 3D structure

Molecular Formula: C6H8O3

Natural Isotopic Abundance Mass: 128.12592

Mono-Isotopic Molecular Masses:

  • C12N14: 128.047344116
  • C13N14: 134.067473144
  • C12N15: 128.047344116
  • C13N15: 134.067473144

InChI String: InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3/t3-/m1/s1

SMILES:

PubChem Substance (SID):   n/a
PubChem Compound (CID):   19309
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   n/a

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