BMRB

Biological Magnetic Resonance Data Bank


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

Mesaconic Acid

Graphical representations:

Mesaconic acid image

Molecular Formula: C5 H6 O4

Natural Isotopic Abundance Mass: 130.09874

Mono-Isotopic Molecular Masses:

  • C12N14: 130.026608681
  • C13N14: 135.04338287
  • C12N15: 130.026608681
  • C13N15: 135.04338287

InCHi String: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+

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

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(E)-2-methylbut-2-enedioic acid

PUBCHEM iupac TRADITIONAL NAME
mesaconic acid

PUBCHEM iupac CAS NAME
(E)-2-methyl-2-butenedioic acid

PubChem Substance (SID):   111677877   153625   85291445
PubChem Compound (CID):   638129
KEGG: Compound ID   C01732
CAS Registry IDs:   498-24-8
PDB Chemical Component   MEZ
Miscellaneous Databases and IDs:   CAS 498-24-8   MMCD cq_01113   LipidMAPS LMFA01170116   ChemIDplus 000498248   EINECS 207-859-2   Beilstein Handbook Reference 4-02-00-02231   NIST Chemistry WebBook 1473579925

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.