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Showing Compound 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate (FDB024161)

Record Information
Version1.0
Creation date2011-09-21 00:40:46 UTC
Update date2015-07-21 06:58:01 UTC
Primary IDFDB024161
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Hydroxy-2-methylpyridine-4,5-dicarboxylate
Description3-Hydroxy-2-methylpyridine-4,5-dicarboxylate is an intermediate in vitamin B6 metabolism(KEGG ID C04604). It is the third to last step in the synthesis of succinate semialdehyde, which is an intermediate in butanoate metabolism. 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate is generated from 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate and is then converted to 3-hydroxy-2-methylpyridine-5-carboxylate. [HMDB]
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-Hydroxy-2-methylpyridine-4,5-dicarboxylic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility3.58 g/LALOGPS
logP0.37ALOGPS
logP0.32ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.61ChemAxon
pKa (Strongest Basic)2.12ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area107.72 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.99 m³·mol⁻¹ChemAxon
Polarizability17.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H7NO5
IUPAC name5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid
InChI IdentifierInChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)
InChI KeyLVJJEIJOKPHQOU-UHFFFAOYSA-N
Isomeric SMILESCC1=NC=C(C(O)=O)C(C(O)=O)=C1O
Average Molecular Weight197.1449
Monoisotopic Molecular Weight197.032422339
Classification
Description Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxylic acids
Alternative Parents
Substituents
  • Pyridine carboxylic acid
  • Methylpyridine
  • Hydroxypyridine
  • Dicarboxylic acid or derivatives
  • Vinylogous acid
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Hydroxy-2-methylpyridine-4,5-dicarboxylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udj-0900000000-66463cd479f5e9b12b9cSpectrum
Predicted GC-MS3-Hydroxy-2-methylpyridine-4,5-dicarboxylate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dj-7049000000-ce8925ff57b411d9144aSpectrum
Predicted GC-MS3-Hydroxy-2-methylpyridine-4,5-dicarboxylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-c7a08458e98c695ca30dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-97509e603fc1a73916eaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-2900000000-43869618f6957aff01edSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udj-0900000000-602ed5ba9bfb43412165Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-0900000000-0d8f9e64b06b67e8ea14Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2900000000-a093e4c38e9cb309f107Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pb9-0900000000-3b91b262b19aba97ea0fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-410dcfcb7b158b3ab0d1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-7900000000-233d7470c0f5e4f96b0fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-663a81bd0f18abd34f0eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-858fdf33a319c827ae08Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9400000000-59bea1c65e1eca6e434bSpectrum
NMRNot Available
ChemSpider ID389354
ChEMBL IDNot Available
KEGG Compound IDC04604
Pubchem Compound ID440403
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06955
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
Vitamin B6 MetabolismSMP00017 map00750
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference