BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

Pyridoxine

Pyridoxine bmse000288 - Data bmst000282 - Theory

Pyridoxine synonyms

3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-; 3-Hydroxy-4,5-dimethylol-alpha-picoline; 2-Picoline-4,5-dimethanol, 3-hydroxy-; Pyridoxin; PYRIDOXINE; 2-Methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridine; 5-Hydroxy-6-methyl-3,4-pyridinedimethanol; 2-Methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine; Pyridoxolum; Piridoxina [INN-Spanish]; Pyridoxinum [INN-Latin]

Wikipedia:

Graphical representations:

Pyridoxine image

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

IUPAC traditional
2-methyl-4,5-dimethylol-pyridin-3-ol

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.