Record Information
Version1.0
Creation date2010-04-08 22:05:02 UTC
Update date2019-11-26 02:56:36 UTC
Primary IDFDB001614
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-Erythrose 4-phosphate
DescriptionD-Erythrose 4-phosphate is a phosphorylated derivative of erythrose that serves as an important intermediate in the pentose phosphate pathway. It is also used in phenylalanine, tyrosine and tryptophan biosynthesis, and it plays a role in vitamin B6 metabolism (KEGG); Erythrose 4-phosphate is an intermediate in the pentose phosphate pathway and the Calvin cycle. In addition, it serves as a precursor in the biosynthesis of the aromatic amino acids tyrosine, phenylalanine, and tryptophan. D-Erythrose 4-phosphate is found in many foods, some of which are shea tree, bog bilberry, arrowhead, and dock.
CAS Number585-18-2
Structure
Thumb
Synonyms
SynonymSource
D-Erythrose 4-phosphoric acidGenerator
[(2R,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphatebiospider
4-phospho d-erythrosebiospider
D-Erythrose 4-phosphic acidbiospider
D-Erythrose 4-PO4biospider
D-erythrose-4-Pbiospider
D-erythrose-4-phosphatebiospider
Erythose-4-Phosphatebiospider
Erythrose 4-phosphatebiospider
Erythrose 4-PO4biospider
erythrose-4-Pbiospider
erythrose-4-phosphatebiospider
erythrose-4Pbiospider
Phosphoric acid mono-(2,3-dihydroxy-4-oxo-butyl) esterbiospider
threose 4-phosphatebiospider
Predicted Properties
PropertyValueSource
Water Solubility23.7 g/LALOGPS
logP-1.9ALOGPS
logP-2.4ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.29 m³·mol⁻¹ChemAxon
Polarizability15.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H9O7P
IUPAC name(2,3-dihydroxy-4-oxobutoxy)phosphonic acid
InChI IdentifierInChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)
InChI KeyNGHMDNPXVRFFGS-UHFFFAOYSA-N
Isomeric SMILESOC(COP(O)(O)=O)C(O)C=O
Average Molecular Weight200.0838
Monoisotopic Molecular Weight200.008589154
Classification
Description belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharide phosphates
Alternative Parents
Substituents
  • Monosaccharide phosphate
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Beta-hydroxy aldehyde
  • Alpha-hydroxyaldehyde
  • Secondary alcohol
  • 1,2-diol
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aldehyde
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
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
Charge-2
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-054k-8900000000-92a667b1161d941584c8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9100000000-30b50810666fc242374fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-39b6750fd999eb1070bbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-3940000000-e5a64c2306de281a6d1cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-114m-9800000000-6eb18041d668d5441764JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-9100000000-2a27d68514c6ddd4b782JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC00279
Pubchem Compound ID697
Pubchem Substance IDNot Available
ChEBI ID16897
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01321
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID34479
KNApSAcK IDC00007472
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDerythrose-4-phosphate
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.