BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Maleamic Acid

Graphical representations:

Maleamic acid image

View large 3D structure

Molecular Formula: C4 H5 N O3

Natural Isotopic Abundance Mass: 115.0874

Mono-Isotopic Molecular Masses:

  • C12N14: 115.026943032
  • C13N14: 119.0403623832
  • C12N15: 116.0239779252
  • C13N15: 120.0373972764

InChI String: InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-

canonical SMILES: C(=CC(=O)O)C(=O)N

isomeric SMILES: C(=C/C(=O)O)/C(=O)N

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
(Z)-4-amino-4-oxobut-2-enoic acid

PUBCHEM iupac TRADITIONAL NAME
(Z)-4-amino-4-keto-but-2-enoic acid

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(Z)-4-amino-4-oxo-but-2-enoic acid

PubChem Substance (SID):   85165247   4751   24868186
PubChem Compound (CID):   5280451
KEGG: Compound ID   C01596
CAS Registry IDs:   557-24-4
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 445495_ALDRICH   ChEBI CHEBI:29045   ChemSpider 4444106   BIND 601

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