Showing Compound Card for D-Erythro-imidazole-glycerol-phosphate (CDB005010)

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Record Information
Version1.0
Created at2020-04-17 19:00:04 UTC
Updated at2020-11-18 16:39:12 UTC
CannabisDB IDCDB005010
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameD-Erythro-imidazole-glycerol-phosphate
DescriptionD-Erythro-imidazole-glycerol-phosphate 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. D-Erythro-imidazole-glycerol-phosphate is a very strong basic compound (based on its pKa). D-Erythro-imidazole-glycerol-phosphate exists in all living species, ranging from bacteria to humans. Outside of the human body, D-Erythro-imidazole-glycerol-phosphate has been detected, but not quantified in, several different foods, such as scarlet beans, abalones, shallots, almonds, and onion-family vegetables. This could make D-erythro-imidazole-glycerol-phosphate a potential biomarker for the consumption of these foods. D-Erythro-imidazole-glycerol-phosphate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC6H11N2O6P
Average Molecular Weight238.14
Monoisotopic Molecular Weight238.0355
IUPAC Name[(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxy]phosphonic acid
Traditional Name(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxyphosphonic acid
CAS Registry Number36244-87-8
SMILES
O[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N1
InChI Identifier
InChI=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
Chemical Taxonomy
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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSD-Erythro-imidazole-glycerol-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9100000000-d7621780646907150961Spectrum
Predicted GC-MSD-Erythro-imidazole-glycerol-phosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-3902000000-672dc9789ba9dac4f90bSpectrum
Predicted GC-MSD-Erythro-imidazole-glycerol-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-Erythro-imidazole-glycerol-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1590000000-995459a9c601e4f93bb92015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01bm-7930000000-7a1fc0321a5a26cb36412015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-233300ba036335dbdb362015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002s-9160000000-586419351fea64eb6eaa2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-4b73b23e7fb5e36e8b122015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-3234231a277bb5d275a32015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0076-0930000000-9d0199b4a40acd09d9502021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-6900000000-61cc16ade0d5022d7ba72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-5ce5f6fd52eba0bf64852021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002s-9070000000-6f235e806e9d50bbef562021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-773be54506d41c124bd42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-7800232852d6f8ad76632021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0012208
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028853
KNApSAcK IDC00007478
Chemspider ID389372
KEGG Compound IDC04666
BioCyc IDD-ERYTHRO-IMIDAZOLE-GLYCEROL-P
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440431
PDB IDNot Available
ChEBI ID17805
References
General ReferencesNot Available