D-Myo-inositol 4-phosphate (PAMDB000335)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB000335
Identification
Name: D-Myo-inositol 4-phosphate
Description:D-Myo-inositol 4-phosphate is a substrate for Inositol monophosphatase, Inositol polyphosphate 1-phosphatase and Inositol monophosphatase 2.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
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
Average Molecular Weight: 260.1358
Monoisotopic Molecular Weight: 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
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as inositol phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.
Kingdom Organic compounds
Super ClassOrganooxygen compounds
Class Alcohols and polyols
Sub ClassCyclic alcohols and derivatives
Direct Parent Inositol phosphates
Alternative Parents
Substituents
  • Inositol phosphate
  • Monoalkyl phosphate
  • Cyclohexanol
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • Secondary alcohol
  • Polyol
  • 1,2-diol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular Framework Aliphatic homomonocyclic compounds
External Descriptors Not Available
Physical Properties
State: Solid
Charge:-2
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility39.5 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.65 m3·mol-1ChemAxon
Polarizability20.56 Å3ChemAxon
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
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
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
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