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:

Pyridoxamine image

View large 3D structure

Molecular Formula: C8 H12 N2 O2

Natural Isotopic Abundance Mass: 168.1930800000

Mono-Isotopic Molecular Masses:

  • C12N14: 168.08987764
  • C13N14: 176.116716342
  • C12N15: 170.083947426
  • C13N15: 178.1107861286

InChI String: InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3

isomeric and canonical SMILES: CC1=NC=C(C(=C1O)CN)CO


IUPAC traditional

PubChem Substance (SID):   85164961   149825   3816
PubChem Compound (CID):   1052
KEGG: Compound ID   C00534
CAS Registry IDs:   85-87-0
PDB Chemical Component   PXM
Miscellaneous Databases and IDs:   CHEBI 16410   EINECS 201-640-5

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,