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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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pyridoxic acid; 4-Pyridoxic acid; 4-pyridoxylic acid; 4-Pyridoxinate; 3-hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 4-Pyridoxinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; Isonicotinic acid, 3-hydroxy-5-(hydroxymethyl)-2-methyl-; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 4-Pyridoxinsaeure; 3-Pyridinecarboxylic acid, 5-hydroxy-4-(hydroxymethyl)-6-methyl-
Molecular Formula: C8 H9 N O4
Natural Isotopic Abundance Mass: 183.16136
Mono-Isotopic Molecular Masses:
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
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, https://www.nature.com/articles/sdata201773