Biological Magnetic Resonance Data Bank

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

Malic Acid

Graphical representations:

Malic acid image

View large 3D structure

Molecular Formula: C4 H6 O5

Natural Isotopic Abundance Mass: 134.0874400000

Mono-Isotopic Molecular Masses:

  • C12N14: 134.021523303
  • C13N14: 138.034942654
  • C12N15: 134.021523303
  • C13N15: 138.034942654

InChI String: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1

isomeric and canonical SMILES: C(C(C(=O)O)O)C(=O)O

IUPAC: IUPAC cas: IUPAC openeye: IUPAC systematic
2-hydroxybutanedioic acid

IUPAC traditional
2-hydroxysuccinic acid

PubChem Substance (SID):   85164894   165921   3977
PubChem Compound (CID):   525   222656   92824
KEGG: Compound ID   C00711
CAS Registry IDs:   41308-42-3   617-48-1   676-46-0   6915-15-7
PDB Chemical Component   MLT
Miscellaneous Databases and IDs:   CHEBI 6650   EINECS 230-022-8   CCRIS 6567   NSC 25941   FEMA No. 2655   EINECS 210-514-9   CCRIS 2950   FEMA Number 2655   HSDB 1202

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,