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:

Pyridoxal-5-phosphate image

View large 3D structure

Molecular Formula: C8 H10 N O6 P

Natural Isotopic Abundance Mass: 247.1418610000

Mono-Isotopic Molecular Masses:

  • C12N14: 247.024573569
  • C13N14: 255.051412271
  • C12N15: 248.021608462
  • C13N15: 256.0484471644

InChI String: InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)

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

(4-formyl-5-hydroxy-6-methyl-pyridin-3-yl)methoxyphosphonic acid

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

IUPAC systematic
(5-hydroxy-4-methanoyl-6-methyl-pyridin-3-yl)methoxyphosphonic acid

PubChem Substance (SID):   85164947   148716   3320
PubChem Compound (CID):   1051
KEGG: Compound ID   C00018
CAS Registry IDs:   52064-48-9   52441-27-7   54-47-7
PDB Chemical Component   PLP
Miscellaneous Databases and IDs:   CHEBI 18405   NSC 82388   EINECS 200-208-3

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,