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Showing Compound pyridoxine-5'-phosphate (FDB031140)

Record Information
Version1.0
Creation date2015-05-07 21:08:14 UTC
Update date2019-11-26 03:22:10 UTC
Primary IDFDB031140
Secondary Accession Numbers
  • FDB022552
Chemical Information
FooDB Namepyridoxine-5'-phosphate
DescriptionPyridoxine phosphate, also known as pyridoxine 5-phosphoric acid or pyridoxine 5'-(dihydrogen phosphate), is a member of the class of compounds known as pyridoxine-5'-phosphates. Pyridoxine-5'-phosphates are pyridoxines that carry a phosphate group at the 5-position. Pyridoxine phosphate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Pyridoxine phosphate can be found primarily in blood. Within the cell, pyridoxine phosphate is primarily located in the cytoplasm (predicted from logP). Pyridoxine phosphate exists in all living species, ranging from bacteria to humans. In humans, pyridoxine phosphate is involved in the vitamin B6 metabolism. Pyridoxine phosphate is also involved in hypophosphatasia, which is a metabolic disorder. Moreover, pyridoxine phosphate is found to be associated with obesity.
CAS Number447-05-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Pyridoxine 5'-(dihydrogen phosphate)ChEBI
Pyridoxine 5-phosphateChEBI
Pyridoxine phosphateChEBI
PYRIDOXINE-5'-phosphATEChEBI
Pyridoxol 5'-phosphateChEBI
Pyridoxol 5-phosphateChEBI
Pyridoxyl-5-phosphateChEBI
Pyridoxine 5'-(dihydrogen phosphoric acid)Generator
Pyridoxine 5-phosphoric acidGenerator
Pyridoxine phosphoric acidGenerator
PYRIDOXINE-5'-phosphoric acidGenerator
Pyridoxol 5'-phosphoric acidGenerator
Pyridoxol 5-phosphoric acidGenerator
Pyridoxyl-5-phosphoric acidGenerator
Pyridoxine 5'-phosphoric acidGenerator
5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridylmethyl dihydrogen phosphateHMDB
5-Hydroxy-6-methyl-3,4-pyridinedimethanol alpha( 3)-(dihydrogen phosphate)HMDB
Pyridoxine-5PHMDB
Pyridoxine-pHMDB
Pyridoxine-phosphateHMDB
Pyridoxine 5-phosphate hydrochlorideHMDB
5-PhosphopyridoxineHMDB
Predicted Properties
PropertyValueSource
Water Solubility9.41 g/LALOGPS
logP-0.8ALOGPS
logP-3.6ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.74ChemAxon
pKa (Strongest Basic)5.55ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area120.11 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.98 m³·mol⁻¹ChemAxon
Polarizability21.73 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H12NO6P
IUPAC name{[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}phosphonic acid
InChI IdentifierInChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)
InChI KeyWHOMFKWHIQZTHY-UHFFFAOYSA-N
Isomeric SMILESCC1=NC=C(COP(O)(O)=O)C(CO)=C1O
Average Molecular Weight249.1577
Monoisotopic Molecular Weight249.040223633
Classification
Description Belongs to the class of organic compounds known as pyridoxine-5'-phosphates. These are pyridoxines that carry a phosphate group at the 5-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridoxines
Direct ParentPyridoxine-5'-phosphates
Alternative Parents
Substituents
  • Pyridoxine-5'-phosphate
  • Monoalkyl phosphate
  • Hydroxypyridine
  • Methylpyridine
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Phosphoric acid ester
  • Heteroaromatic compound
  • Azacycle
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic alcohol
  • Organic nitrogen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

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Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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-MSPyridoxine 5'-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9530000000-1e967afad92165e82beeSpectrum
Predicted GC-MSPyridoxine 5'-phosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9226000000-49f5293644ca681d401bSpectrum
Predicted GC-MSPyridoxine 5'-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPyridoxine 5'-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0590000000-68640055ed308d852fd02015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0900000000-1450b9f084acf6421d592015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-4900000000-8fd6492e6f2a6bea98792015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-8090000000-65f73f2c7a460a3fca232015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9010000000-5b0859a6a40a458fcc9f2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a6fead236e12d88986b82015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0290000000-da88c1789911b79c03622021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ff0-0910000000-366dc9237952c888f4b82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-2900000000-cd37cb30cd544c5f866a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-9010000000-64a9d47104102ec4486f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-ef724d5177083af378f02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference