Biological Magnetic Resonance Data Bank

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

2-Isopropylmalic Acid

Graphical representations:


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Molecular Formula: C7H12O5

Natural Isotopic Abundance Mass: 176.16718

Mono-Isotopic Molecular Masses:

  • C12N14: 176.0684734957
  • C13N14: 183.0919573603
  • C12N15: 176.0684734957
  • C13N15: 183.0919573603

InChI string: InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1

PubChem Compound (CID): 77
CAS Registry number: 3237-44-3
Beilstein Registry Number: 26781
MMCD: cq_01544
CAS Registry number: 3237-44-3
Sigma-Aldrich: 333115_ALDRICH
ChemSpider: 76
BIND: 1084
ChemDB: 6684461

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,