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:


View large 3D structure

Molecular Formula: C8H11NO3

Natural Isotopic Abundance Mass: 169.1778400000

Mono-Isotopic Molecular Masses:

  • C12N14: 169.073893225
  • C13N14: 177.100731927
  • C12N15: 170.070928118
  • C13N15: 177.100731927

InChI string: InChI=1/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

IUPAC: 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol

PubChem Compound (CID): 1054
KEGG Compound ID: C00314
ChemIDplus: 000065236
CAS Registry number: 65-23-6 58-56-0
EINECS: 200-603-0

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,