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-5-phosphate image

View large 3D structure

Molecular Formula: C8 H13 N2 O5 P

Natural Isotopic Abundance Mass: 248.1729810000

Mono-Isotopic Molecular Masses:

  • C12N14: 248.056208048
  • C13N14: 256.083046751
  • C12N15: 250.050277835
  • C13N15: 258.077116537

InChI String: InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)

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

IUPAC: IUPAC systematic
[4-(aminomethyl)-5-hydroxy-6-methyl-pyridin-3-yl]methoxyphosphonic acid

IUPAC traditional: IUPAC cas: IUPAC openeye
[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridyl]methoxyphosphonic acid

PubChem Substance (SID):   85164962   154034   3919
PubChem Compound (CID):   1053
KEGG: Compound ID   C00647
CAS Registry IDs:   529-96-4   951-83-7
PDB Chemical Component   PMP
Miscellaneous Databases and IDs:   CHEBI 18335   EINECS 208-471-6   Beilstein Handbook Reference 4-22-00-06065

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,