Record Information
Version1.0
Creation date2011-09-21 01:46:10 UTC
Update date2019-11-26 03:21:29 UTC
Primary IDFDB028853
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-Erythro-imidazole-glycerol-phosphate
DescriptionD-Erythro-imidazole-glycerol-phosphate is an intermediate in Histidine metabolism. It is a substrate for imidazoleglycerol-phosphate dehydratase (hisB) and can be generated from Phosphoribulosyl-formimino-AICAR-phosphate then it is converted to Imidazole-acetol phosphate. [HMDB]. D-Erythro-imidazole-glycerol-phosphate is found in many foods, some of which are buffalo currant, fruits, hyacinth bean, and small-leaf linden.
CAS Number36244-87-8
Structure
Thumb
Synonyms
SynonymSource
D-Erythro-imidazole-glycerol 3-phosphateChEBI
D-Erythro-imidazole-glycerol phosphateChEBI
D-Erythro-imidazole-glycerol 3-phosphoric acidGenerator
D-Erythro-imidazole-glycerol phosphoric acidGenerator
D-Erythro-imidazole-glycerol-phosphoric acidGenerator
D-Erythro-1-(imidazol-4-yl)glycerol 3-phosphateHMDB
D-Erythro-imidazoleglycerol-phosphateHMDB
D-erythro-Imidazole-glycerol-PHMDB
D-erythro-Imidazole-glycerol-phosphateHMDB
D-erythro-Imidazolylglycerol phosphateHMDB
IGPHMDB
Imidazole glycerol phosphateHMDB
erythro-Imidazole-glycerol-PHMDB
erythro-Imidazole-glycerol-phosphateHMDB
D-erythro-1-(Imidazol-4-yl)glycerol 3-ateChEBI
D-erythro-1-(Imidazol-4-yl)glycerol 3-ic acidGenerator
D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphatehmdb
D-erythro-Imidazole-glycerol 3-ateChEBI
D-erythro-Imidazole-glycerol 3-ic acidGenerator
D-erythro-Imidazole-glycerol 3-phosphatehmdb
D-erythro-Imidazole-glycerol ateChEBI
D-erythro-Imidazole-glycerol ic acidGenerator
D-erythro-imidazole-glycerol phosphatehmdb
D-erythro-Imidazoleglycerol-ateHMDB
D-erythro-imidazoleglycerol-phosphatehmdb
Predicted Properties
PropertyValueSource
Water Solubility22.2 g/LALOGPS
logP-1.6ALOGPS
logP-4.3ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)5.79ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area135.9 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity48.18 m³·mol⁻¹ChemAxon
Polarizability19.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H11N2O6P
IUPAC name[(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxy]phosphonic acid
InChI IdentifierInChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1
InChI KeyHFYBTHCYPKEDQQ-RITPCOANSA-N
Isomeric SMILESO[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N1
Average Molecular Weight238.1351
Monoisotopic Molecular Weight238.035472606
Classification
Description belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentMonoalkyl phosphates
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Secondary alcohol
  • 1,2-diol
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-d7621780646907150961JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-014i-3902000000-672dc9789ba9dac4f90bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1590000000-995459a9c601e4f93bb9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01bm-7930000000-7a1fc0321a5a26cb3641JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-233300ba036335dbdb36JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002s-9160000000-586419351fea64eb6eaaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-4b73b23e7fb5e36e8b12JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-3234231a277bb5d275a3JSpectraViewer
ChemSpider ID389372
ChEMBL IDNot Available
KEGG Compound IDC04666
Pubchem Compound ID440431
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12208
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