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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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Pyridoxine
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]
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 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.
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