PXL

3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE

Created:2004-05-24
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count21
Chiral Atom Count0
Bond Count21
Aromatic Bond Count6
2D diagram of PXL

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Chemical Component Summary

Name3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE
SynonymsPYRIDOXAL
Systematic Name (OpenEye OEToolkits)3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde
FormulaC8 H9 N O3
Molecular Weight167.162
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=Cc1c(cnc(c1O)C)CO
SMILESCACTVS3.341Cc1ncc(CO)c(C=O)c1O
SMILESOpenEye OEToolkits1.5.0Cc1c(c(c(cn1)CO)C=O)O
Canonical SMILESCACTVS3.341 Cc1ncc(CO)c(C=O)c1O
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1c(c(c(cn1)CO)C=O)O
InChIInChI1.03 InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
InChIKeyInChI1.03 RADKZDMFGJYCBB-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB00147 
NamePyridoxal
Groups
  • experimental
  • nutraceutical
DescriptionThe 4-carboxyaldehyde form of vitamin B 6 which is converted to pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. [PubChem]
Synonyms
  • 3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde
  • 2-methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine
  • Piridoxal
  • 3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxaldehyde
  • Pyridoxal
IndicationPyridoxal is one of the natural forms available of vitamin B6, therefore, it is used for nutritional supplementation and for treating dietary shortage or imbalances.
Categories
  • Dietary Supplements
  • Micronutrients
  • Picolines
  • Pyridines
  • Supplements
CAS number66-72-8

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Pyridoxal kinaseMEEECRVLSIQSHVIRGYVGNRAATFPLQVLGFEIDAVNSVQFSNHTGYA...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 1050
ChEMBL CHEMBL102970
ChEBI CHEBI:17310