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:

Pyridoxine image

View large 3D structure

Molecular Formula: C8 H11 N O3

Natural Isotopic Abundance Mass: 169.1778400000

Mono-Isotopic Molecular Masses:

  • C12N14: 169.073893225
  • C13N14: 177.100731927
  • C12N15: 170.070928118
  • C13N15: 178.0977668202

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

canonical SMILES: CC1=NC=C(C(=C1O)CO)CO

IUPAC: IUPAC openeye: IUPAC cas: IUPAC systematic

IUPAC traditional

PubChem Substance (SID):   85165092   149073   3608
PubChem Compound (CID):   1054
KEGG: Compound ID   C00314
CAS Registry IDs:   65-23-6   58-56-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChemIDplus 000065236   EINECS 200-603-0

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,