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:


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Molecular Formula: C8H9NO4

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)

PubChem Compound (CID): 6723
CAS Registry number: 82-82-6
MDL number: MFCD00006334
MMCD: cq_00578
EC Number: 201-440-8
CAS Registry number: 82-82-6 524-07-2
Sigma-Aldrich: P9630_SIGMA
811: HMDB00017
ChEBI: CHEBI:17405
ChemIDplus: 000524072
ChemSpider: 6467
KEGG Compound ID: C00847
NIST: 3516572156

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,