Biological Magnetic Resonance Data Bank

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


Graphical representations:

L-Valine image

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Molecular Formula: C5 H11 N O2

Natural Isotopic Abundance Mass: 117.1463400000

Mono-Isotopic Molecular Masses:

  • C12N14: 117.078978603
  • C13N14: 122.095752792
  • C12N15: 118.076013496
  • C13N15: 123.0927876847

InChI String: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

isomeric SMILES: CC(C)[C@@H](C(=O)O)N

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

(2S)-2-amino-3-methyl-butanoic acid

PubChem Substance (SID):   85164900   149225   3483
PubChem Compound (CID):   6287
KEGG: Compound ID   C00183
CAS Registry IDs:   16872-32-5   7004-03-7   72-18-4
PDB Chemical Component   VAL   VAL_LFOH
Miscellaneous Databases and IDs:   CHEBI 16414   EINECS 200-773-6   NSC 76038

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,