|
Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
Member of
|
Sodium Fumarate
Sodium Fumarate synonyms
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 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