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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:21:31 UTC
Update Date2020-04-14 15:53:27 UTC
HMDB IDHMDB0012236
Secondary Accession Numbers
  • HMDB12236
Metabolite Identification
Common NameImidazole acetol-phosphate
DescriptionImidazole acetol-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. Imidazole acetol-phosphate exists in all living species, ranging from bacteria to plants to humans. Imidazole acetol-phosphate has been detected, but not quantified in, several different foods, such as sparkleberries (Vaccinium arboreum), soy milk, ucuhubas (Virola surinamensis), cornbread, and alaska wild rhubarbs (Polygonum alpinum). This could make imidazole acetol-phosphate a potential biomarker for the consumption of these foods. Imidazole acetol-phosphate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on Imidazole acetol-phosphate.
Structure
Data?1586879607
Synonyms
ValueSource
3-(Imidazol-4-yl)-2-oxopropyl phosphateChEBI
Imidazole-acetol phosphateChEBI
3-(Imidazol-4-yl)-2-oxopropyl phosphoric acidGenerator
Imidazole-acetol phosphoric acidGenerator
Imidazole acetol-phosphoric acidGenerator
1-(1H-Imidazol-4-yl)-3-(phosphonooxy)-2-propanoneHMDB
3-(1H-Imidazol-4-yl)-2-oxopropyl dihydrogen phosphateHMDB
3-(Imidazol-4-yl)-2-oxopropyl dihydrogen phosphateHMDB
Imidazole acetol phosphateHMDB
Imidazole acetol-PHMDB
1-(1H-Imidazol-5-yl)-3-(phosphonooxy)-2-propanoneHMDB
Chemical FormulaC6H9N2O5P
Average Molecular Weight220.1198
Monoisotopic Molecular Weight220.02490792
IUPAC Name[3-(1H-imidazol-4-yl)-2-oxopropoxy]phosphonic acid
Traditional Name3-(1H-imidazol-4-yl)-2-oxopropoxyphosphonic acid
CAS Registry Number99979-59-6
SMILES
OP(O)(=O)OCC(=O)CC1=CNC=N1
InChI Identifier
InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)
InChI KeyYCFFMSOLUMRAMD-UHFFFAOYSA-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
  • Ketone
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.9 g/LALOGPS
logP10(-0.9) g/LALOGPS
logP10(-3) g/LChemAxon
logS10(-1.2) g/LALOGPS
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)6.65ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.51 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.07 m³·mol⁻¹ChemAxon
Polarizability18.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.57731661259
DarkChem[M-H]-145.79931661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Imidazole acetol-phosphateOP(O)(=O)OCC(=O)CC1=CNC=N13104.3Standard polar33892256
Imidazole acetol-phosphateOP(O)(=O)OCC(=O)CC1=CNC=N11569.0Standard non polar33892256
Imidazole acetol-phosphateOP(O)(=O)OCC(=O)CC1=CNC=N12345.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Imidazole acetol-phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OCC(=O)CC1=C[NH]C=N12109.8Semi standard non polar33892256
Imidazole acetol-phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OCC(=O)CC1=C[NH]C=N12065.2Standard non polar33892256
Imidazole acetol-phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OCC(=O)CC1=C[NH]C=N12987.8Standard polar33892256
Imidazole acetol-phosphate,1TMS,isomer #2C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O2245.2Semi standard non polar33892256
Imidazole acetol-phosphate,1TMS,isomer #2C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O2040.6Standard non polar33892256
Imidazole acetol-phosphate,1TMS,isomer #2C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O3517.4Standard polar33892256
Imidazole acetol-phosphate,1TMS,isomer #3C[Si](C)(C)OC(=COP(=O)(O)O)CC1=C[NH]C=N12151.5Semi standard non polar33892256
Imidazole acetol-phosphate,1TMS,isomer #3C[Si](C)(C)OC(=COP(=O)(O)O)CC1=C[NH]C=N12028.6Standard non polar33892256
Imidazole acetol-phosphate,1TMS,isomer #3C[Si](C)(C)OC(=COP(=O)(O)O)CC1=C[NH]C=N13355.9Standard polar33892256
Imidazole acetol-phosphate,1TMS,isomer #4C[Si](C)(C)N1C=NC(CC(=O)COP(=O)(O)O)=C12220.1Semi standard non polar33892256
Imidazole acetol-phosphate,1TMS,isomer #4C[Si](C)(C)N1C=NC(CC(=O)COP(=O)(O)O)=C12086.7Standard non polar33892256
Imidazole acetol-phosphate,1TMS,isomer #4C[Si](C)(C)N1C=NC(CC(=O)COP(=O)(O)O)=C13418.1Standard polar33892256
Imidazole acetol-phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OCC(=O)CC1=C[NH]C=N1)O[Si](C)(C)C2161.7Semi standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OCC(=O)CC1=C[NH]C=N1)O[Si](C)(C)C2149.1Standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OCC(=O)CC1=C[NH]C=N1)O[Si](C)(C)C2518.6Standard polar33892256
Imidazole acetol-phosphate,2TMS,isomer #2C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O[Si](C)(C)C2263.7Semi standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #2C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O[Si](C)(C)C2124.9Standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #2C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O[Si](C)(C)C2914.4Standard polar33892256
Imidazole acetol-phosphate,2TMS,isomer #3C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)CC1=C[NH]C=N12212.5Semi standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #3C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)CC1=C[NH]C=N12112.1Standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #3C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)CC1=C[NH]C=N12806.5Standard polar33892256
Imidazole acetol-phosphate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)OCC(=O)CC1=CN([Si](C)(C)C)C=N12271.8Semi standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)OCC(=O)CC1=CN([Si](C)(C)C)C=N12112.2Standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)OCC(=O)CC1=CN([Si](C)(C)C)C=N12832.1Standard polar33892256
Imidazole acetol-phosphate,2TMS,isomer #5C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O)O2330.4Semi standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #5C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O)O2267.5Standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #5C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O)O3249.0Standard polar33892256
Imidazole acetol-phosphate,2TMS,isomer #6C[Si](C)(C)OC(=COP(=O)(O)O)CC1=CN([Si](C)(C)C)C=N12310.0Semi standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #6C[Si](C)(C)OC(=COP(=O)(O)O)CC1=CN([Si](C)(C)C)C=N12168.2Standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #6C[Si](C)(C)OC(=COP(=O)(O)O)CC1=CN([Si](C)(C)C)C=N13140.5Standard polar33892256
Imidazole acetol-phosphate,3TMS,isomer #1C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2264.1Semi standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #1C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2193.4Standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #1C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2577.1Standard polar33892256
Imidazole acetol-phosphate,3TMS,isomer #2C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1=C[NH]C=N12246.1Semi standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #2C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1=C[NH]C=N12151.9Standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #2C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1=C[NH]C=N12420.8Standard polar33892256
Imidazole acetol-phosphate,3TMS,isomer #3C[Si](C)(C)OP(=O)(OCC(=O)CC1=CN([Si](C)(C)C)C=N1)O[Si](C)(C)C2276.2Semi standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #3C[Si](C)(C)OP(=O)(OCC(=O)CC1=CN([Si](C)(C)C)C=N1)O[Si](C)(C)C2175.4Standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #3C[Si](C)(C)OP(=O)(OCC(=O)CC1=CN([Si](C)(C)C)C=N1)O[Si](C)(C)C2474.9Standard polar33892256
Imidazole acetol-phosphate,3TMS,isomer #4C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O)O[Si](C)(C)C2353.3Semi standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #4C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O)O[Si](C)(C)C2222.0Standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #4C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O)O[Si](C)(C)C2778.8Standard polar33892256
Imidazole acetol-phosphate,3TMS,isomer #5C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N12325.1Semi standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #5C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N12175.1Standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #5C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N12744.7Standard polar33892256
Imidazole acetol-phosphate,4TMS,isomer #1C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2359.8Semi standard non polar33892256
Imidazole acetol-phosphate,4TMS,isomer #1C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2244.0Standard non polar33892256
Imidazole acetol-phosphate,4TMS,isomer #1C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2487.5Standard polar33892256
Imidazole acetol-phosphate,4TMS,isomer #2C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N12336.5Semi standard non polar33892256
Imidazole acetol-phosphate,4TMS,isomer #2C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N12211.9Standard non polar33892256
Imidazole acetol-phosphate,4TMS,isomer #2C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N12442.5Standard polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(=O)CC1=C[NH]C=N12371.9Semi standard non polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(=O)CC1=C[NH]C=N12273.3Standard non polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(=O)CC1=C[NH]C=N13115.5Standard polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O2506.7Semi standard non polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O2256.3Standard non polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O3538.2Standard polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O)CC1=C[NH]C=N12424.2Semi standard non polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O)CC1=C[NH]C=N12249.0Standard non polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O)CC1=C[NH]C=N13377.8Standard polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C=NC(CC(=O)COP(=O)(O)O)=C12480.0Semi standard non polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C=NC(CC(=O)COP(=O)(O)O)=C12285.2Standard non polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C=NC(CC(=O)COP(=O)(O)O)=C13447.3Standard polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OCC(=O)CC1=C[NH]C=N1)O[Si](C)(C)C(C)(C)C2612.9Semi standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OCC(=O)CC1=C[NH]C=N1)O[Si](C)(C)C(C)(C)C2504.8Standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OCC(=O)CC1=C[NH]C=N1)O[Si](C)(C)C(C)(C)C2756.7Standard polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O[Si](C)(C)C(C)(C)C2726.5Semi standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O[Si](C)(C)C(C)(C)C2537.5Standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O[Si](C)(C)C(C)(C)C3101.9Standard polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1=C[NH]C=N12652.8Semi standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1=C[NH]C=N12481.5Standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1=C[NH]C=N12985.3Standard polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N12708.1Semi standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N12502.8Standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N12993.4Standard polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O)O2806.6Semi standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O)O2650.4Standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O)O3308.7Standard polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O)CC1=CN([Si](C)(C)C(C)(C)C)C=N12824.5Semi standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O)CC1=CN([Si](C)(C)C(C)(C)C)C=N12526.6Standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O)CC1=CN([Si](C)(C)C(C)(C)C)C=N13232.1Standard polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2917.8Semi standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2765.7Standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2889.0Standard polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC1=C[NH]C=N12862.2Semi standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC1=C[NH]C=N12628.9Standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC1=C[NH]C=N12702.9Standard polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)O[Si](C)(C)C(C)(C)C2904.8Semi standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)O[Si](C)(C)C(C)(C)C2697.9Standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)O[Si](C)(C)C(C)(C)C2744.8Standard polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O)O[Si](C)(C)C(C)(C)C3001.8Semi standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O)O[Si](C)(C)C(C)(C)C2815.0Standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O)O[Si](C)(C)C(C)(C)C2952.0Standard polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C=N12960.3Semi standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C=N12685.3Standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C=N12942.5Standard polar33892256
Imidazole acetol-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3186.0Semi standard non polar33892256
Imidazole acetol-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2937.2Standard non polar33892256
Imidazole acetol-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2800.8Standard polar33892256
Imidazole acetol-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C=N13110.3Semi standard non polar33892256
Imidazole acetol-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C=N12809.6Standard non polar33892256
Imidazole acetol-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C=N12770.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Imidazole acetol-phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-9200000000-41a681dee161ad4f3e7b2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Imidazole acetol-phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Imidazole acetol-phosphate 10V, Positive-QTOFsplash10-0fk9-3390000000-102fb9b517f2001e09962015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Imidazole acetol-phosphate 20V, Positive-QTOFsplash10-0kmi-4950000000-076be23324f875b841dc2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Imidazole acetol-phosphate 40V, Positive-QTOFsplash10-0a59-9500000000-99bd6a8eac665bc008682015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Imidazole acetol-phosphate 10V, Negative-QTOFsplash10-016r-7190000000-c52bfb05c2cd900235362015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Imidazole acetol-phosphate 20V, Negative-QTOFsplash10-004i-9000000000-7598c15214a6b2b670382015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Imidazole acetol-phosphate 40V, Negative-QTOFsplash10-004i-9000000000-59a5e26dad504ee2412d2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Imidazole acetol-phosphate 10V, Positive-QTOFsplash10-00di-0090000000-199895f882e036c550872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Imidazole acetol-phosphate 20V, Positive-QTOFsplash10-00di-3930000000-3a2cf619e974119e8f242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Imidazole acetol-phosphate 40V, Positive-QTOFsplash10-0pw9-9300000000-f31212a9e65f18dabcb32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Imidazole acetol-phosphate 10V, Negative-QTOFsplash10-014i-2090000000-bd2937021ad7bda9fa532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Imidazole acetol-phosphate 20V, Negative-QTOFsplash10-004i-9020000000-af7370fa1a56f74a6fb42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Imidazole acetol-phosphate 40V, Negative-QTOFsplash10-004i-9000000000-8c5fbfcdabecdcd6d55b2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028879
KNApSAcK IDC00007308
Chemspider ID770
KEGG Compound IDC01267
BioCyc IDIMIDAZOLE-ACETOL-P
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound792
PDB IDNot Available
ChEBI ID16426
Food Biomarker OntologyNot Available
VMH IDIMACP
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. AMES BN, HORECKER BL: The biosynthesis of histidine: imidazoleacetol phosphate transaminase. J Biol Chem. 1956 May;220(1):113-28. [PubMed:13319331 ]
  2. Albritton WL, Levin AP: Some comparative kinetic data on the enzyme imidazoleacetol phosphate:L-glutamate aminotransferase derived from mutant strains of Salmonella typhimurium. J Biol Chem. 1970 May 25;245(10):2525-8. [PubMed:5445798 ]
  3. AMES BN, MITCHELL HK: The biosynthesis of histidine; imidazoleglycerol phosphate, imidazoleacetol phosphate, and histidinol phosphate. J Biol Chem. 1955 Feb;212(2):687-96. [PubMed:14353870 ]
  4. LEVIN AP, HARTMAN PE: ACTION OF A HISTIDINE ANALOGUE, 1,2,4-TRIAZOLE-3-ALANINE, IN SALMONELLA TYPHIMURIUM. J Bacteriol. 1963 Oct;86:820-8. [PubMed:14066480 ]
  5. Henderson GB, Snell EE: Vitamin B 6 -responsive histidine deficiency in mutants of Salmonella typhimurium. Proc Natl Acad Sci U S A. 1971 Dec;68(12):2903-7. [PubMed:4943547 ]