BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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4-Pyridoxic acid

Graphical representations:

4-Pyridoxic acid image

Molecular Formula: C8 H9 N O4

Natural Isotopic Abundance Mass: 183.16136

Mono-Isotopic Molecular Masses:

  • C12N14: 183.0531577825
  • C13N14: 191.0799964849
  • C12N15: 184.0501926757
  • C13N15: 192.0770313781

InCHi String: InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)

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

PUBCHEM iupac NAME
3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid

PUBCHEM iupac TRADITIONAL NAME
3-hydroxy-2-methyl-5-methylol-isonicotinic acid

PUBCHEM iupac OPENEYE NAME
3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carboxylic acid

PUBCHEM iupac CAS NAME
3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid

PUBCHEM iupac SYSTEMATIC NAME
5-(hydroxymethyl)-2-methyl-3-oxidanyl-pyridine-4-carboxylic acid

PubChem Substance (SID):   144080931   24899046   29225672
PubChem Compound (CID):   6723
KEGG: Compound ID   C00847
CAS Registry IDs:   82-82-6   524-07-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 82-82-6   MDL number MFCD00006334   MMCD cq_00578   EC Number 201-440-8   Sigma-Aldrich P9630_SIGMA   811 HMDB00017   ChEBI CHEBI:17405   ChemIDplus 000524072   ChemSpider 6467   NIST 3516572156

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.