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-Threonine image

View large 3D structure

Molecular Formula: C4 H9 N O3

Natural Isotopic Abundance Mass: 119.1191600000

Mono-Isotopic Molecular Masses:

  • C12N14: 119.05824316
  • C13N14: 123.071662512
  • C12N15: 120.055278054
  • C13N15: 124.0686974048

InChI String: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1

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

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

(2S,3R)-2-amino-3-hydroxy-butanoic acid

PubChem Substance (SID):   85164897   149226   3488
PubChem Compound (CID):   6288
KEGG: Compound ID   C00188
CAS Registry IDs:   13095-55-1   36676-50-3   72-19-5
PDB Chemical Component   THR   THR_LFOH   THR_LFZW
Miscellaneous Databases and IDs:   CHEBI 16857   NSC 16589   EINECS 200-774-1

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,