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D-Myo-inositol 4-phosphate (M2MDB000335)

Record Information
Version2.0
Creation Date2012-05-31 13:49:45 -0600
Update Date2015-06-03 15:53:55 -0600
Secondary Accession Numbers
  • ECMDB01313
Identification
Name:D-Myo-inositol 4-phosphate
DescriptionD-Myo-inositol 4-phosphate is a substrate for Inositol monophosphatase, Inositol polyphosphate 1-phosphatase and Inositol monophosphatase 2.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms:
  • 1D-myo-inositol (4)-phosphate
  • 1D-Myo-inositol (4)-phosphate
  • 1D-Myo-inositol (4)-phosphoric acid
  • 1D-Myo-inositol 4-monophosphate
  • 1D-myo-Inositol 4-monophosphoric acid
  • 1D-Myo-inositol 4-phosphate
  • 1D-myo-Inositol 4-phosphoric acid
  • D-myo-inositol (4)-monophosphate
  • D-myo-inositol (4)-phosphate
  • D-Myo-inositol (4)-monophosphate
  • D-Myo-inositol (4)-monophosphoric acid
  • D-Myo-inositol (4)-phosphate
  • D-Myo-inositol (4)-phosphoric acid
  • D-myo-Inositol 4-phosphoric acid
  • D-Myo-inositol-4-phosphate
  • D-myo-Inositol-4-phosphoric acid
  • D-Myoinositol 4-phosphate
  • D-Myoinositol 4-phosphoric acid
  • Inositol 4-phosphate
  • Inositol 4-phosphoric acid
  • Ins(4)P
  • Ins(4)P1
  • Ins(4)P1
  • Ins4P
  • Myo-inositol 4-phosphate
  • myo-Inositol 4-phosphoric acid
Chemical Formula:C6H13O9P
Weight:Average: 260.1358
Monoisotopic: 260.029718526
InChI Key:INAPMGSXUVUWAF-GFWFORPUSA-N
InChI:InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3-,4-,5+,6?/m0/s1
CAS number:46495-39-0
IUPAC Name:{[(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid
Traditional IUPAC Name:[(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphonic acid
SMILES:[H]C1(O)[C@]([H])(O)[C@]([H])(O)C([H])(OP(O)(O)=O)[C@]([H])(O)[C@@]1([H])O
Chemical Taxonomy
Description belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentInositol phosphates
Alternative Parents
Substituents
  • Inositol phosphate
  • Monoalkyl phosphate
  • Cyclohexanol
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Secondary alcohol
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
State:Solid
Charge:-2
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility39.5 g/LALOGPS
logP-2ALOGPS
logP-3.9ChemAxon
logS-0.82ALOGPS
pKa (Strongest Acidic)1.16ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area167.91 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.65 m³·mol⁻¹ChemAxon
Polarizability20.56 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
D-Myo-inositol 4-phosphate + Water <> Inositol + Phosphate
SMPDB Pathways:Not Available
KEGG Pathways:
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_5_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2390000000-872b3b8044fff0ad80a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-2290000000-122539b694f8b31100a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9700000000-bed069cf85feb1dc4ab8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4190000000-ea44c00eea91f419e692View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9220000000-d6c08f18832b9de73a53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-3c92a73868c327380526View in MoNA
MSMass Spectrum (Electron Ionization)Not AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
References
References:
  • Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
Synthesis Reference:Billington, David C.; Baker, Raymond; Kulagowski, Janusz J.; Mawer, Ian M. Synthesis of myo-inositol 1-phosphate and 4-phosphate, and of their individual enantiomers. Journal of the Chemical Society, Chemical Communications (1987), (4), 314-16.
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID18384
HMDB IDHMDB01313
Pubchem Compound ID440043
Kegg IDC03546
ChemSpider ID389054
Wikipedia IDNot Available
BioCyc IDD-MYO-INOSITOL-4-PHOSPHATE
EcoCyc IDD-MYO-INOSITOL-4-PHOSPHATE

Enzymes

Protein Details
1. Inositol-1-monophosphatase
General function:
Involved in phosphatidylinositol phosphorylation
Specific function:
Myo-inositol phosphate + H(2)O = myo-inositol + phosphate
Gene Name:
suhB
Uniprot ID:
P0ADG4
Molecular weight:
29172
Reactions
Myo-inositol phosphate + H(2)O = myo-inositol + phosphate.