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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Sodium Fumarate

Sodium Fumarate synonyms

Fumaric acid; Fumarate; trans-Butenedioic acid

Wikipedia:

Graphical representations:

sodium fumarate image

View large 3D structure

Molecular Formula: C4 H4 O4

Natural Isotopic Abundance Mass: 116.0721600000

Mono-Isotopic Molecular Masses:

  • C12N14: 116.010958617
  • C13N14: 120.024377968
  • C12N15: 116.010958617
  • C13N15: 120.024377968

InChI String: InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/f/h5,7H

Isomeric SMILES: C(=C\C(=O)O)/C(=O)O

Canonical SMILES: C(=CC(=O)O)C(=O)O

IUPAC
but-2-enedioic acid

PubChem Substance (SID):   3422   741990   8145404
PubChem Compound (CID):   444972   164547   5460307
KEGG: Compound ID   C00122
CAS Registry IDs:   110-17-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 29806

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