Showing metabocard for Isopyridoxal (BMDB0004290)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:09:03 UTC
Update Date2020-04-22 15:13:40 UTC
BMDB IDBMDB0004290
Secondary Accession Numbers
  • BMDB04290
Metabolite Identification
Common NameIsopyridoxal
DescriptionIsopyridoxal belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group. Based on a literature review a significant number of articles have been published on Isopyridoxal.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinecarboxaldehydeHMDB
5-Hydroxy-4-(hydroxymethyl)-6-methyl-nicotinaldehydeHMDB
5-Hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carbaldehydeHMDB
Chemical FormulaC8H9NO3
Average Molecular Weight167.162
Monoisotopic Molecular Weight167.058243159
IUPAC Name5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carbaldehyde
Traditional Nameisopyridoxal
CAS Registry Number66-72-8
SMILES
CC1=NC=C(C=O)C(CO)=C1O
InChI Identifier
InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3
InChI KeyGNKXHPULSPWUAK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridine carboxaldehydes
Direct ParentPyridine carboxaldehydes
Alternative Parents
Substituents
  • 3-pyridine carboxaldehyde
  • Aryl-aldehyde
  • Hydroxypyridine
  • Methylpyridine
  • Heteroaromatic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Alcohol
  • Organic oxygen compound
  • Aromatic alcohol
  • Organic nitrogen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Aldehyde
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.04ALOGPS
logP-0.47ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)9.02ChemAxon
pKa (Strongest Basic)4.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.42 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.87 m³·mol⁻¹ChemAxon
Polarizability16.29 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004290
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023359
KNApSAcK IDC00007509
Chemspider ID389729
KEGG Compound IDC06051
BioCyc IDCPD-383
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID7046
PubChem Compound440899
PDB IDNot Available
ChEBI ID17889
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available