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1-Myo-inositol 1,2,3,4,5-pentakisphosphate (M2MDB000613)

Record Information
Version2.0
Creation Date2012-05-31 14:05:13 -0600
Update Date2015-06-03 15:54:44 -0600
Secondary Accession Numbers
  • ECMDB04108
Identification
Name:1-Myo-inositol 1,2,3,4,5-pentakisphosphate
Description1-myo-inositol 1,2,3,4,5-pentakisphosphate is a member of the chemical class known as Inositol Phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms:
  • 1-myo-inositol (1,2,3,4,5)-pentakisphosphate
  • 1-Myo-inositol (1,2,3,4,5)-pentakisphosphate
  • 1-Myo-inositol (1,2,3,4,5)-pentakisphosphoric acid
  • 1-myo-Inositol (1,2,3,4,5)-pentakisphosphoric acid
  • 1-myo-Inositol 1,2,3,4,5-pentakisphosphoric acid
  • 1D-myo-inositol (1,2,3,4,5)-pentakisphosphate
  • 1D-Myo-inositol (1,2,3,4,5)-pentakisphosphate
  • 1D-Myo-inositol (1,2,3,4,5)-pentakisphosphoric acid
  • 1D-myo-Inositol (1,2,3,4,5)-pentakisphosphoric acid
  • 1L-myo-inositol (1,2,3,4,5)-pentakisphosphate
  • 1L-Myo-inositol (1,2,3,4,5)-pentakisphosphate
  • 1l-Myo-inositol (1,2,3,4,5)-pentakisphosphoric acid
  • 1l-myo-Inositol (1,2,3,4,5)-pentakisphosphoric acid
  • myo-inositol (1,2,3,4,5)-pentakisphosphate
  • D-Myo-inositol (1,2,3,4,5)-pentakisphosphate
  • D-myo-Inositol (1,2,3,4,5)-pentakisphosphoric acid
  • I(1,2,3,4,5)P5
  • I(1,2,3,4,5)P5
  • Inositol (1,2,3,4,5)-pentakisphosphate
  • Inositol (1,2,3,4,5)-pentakisphosphate
  • Inositol (1,2,3,4,5)-pentakisphosphoric acid
  • Ins(1,2,3,4,5)P5
  • Ins(1,2,3,4,5)P5
  • Mi-pentakisphosphate
  • Mi-pentakisphosphoric acid
  • Myo-inositol (1,2,3,4,5)-pentakisphosphate
  • Myo-inositol (1,2,3,4,5)-pentakisphosphoric acid
  • myo-Inositol (1,2,3,4,5)-pentakisphosphoric acid
Chemical Formula:C6H7O21P5
Weight:Average: 569.976
Monoisotopic: 569.816789846
InChI Key:CTPQAXVNYGZUAJ-LXOASSSBSA-D
InChI:InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1?,2-,3+,4-,5-,6?/m0/s1
CAS number:Not Available
IUPAC Name:(1S,3R,4S,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate
Traditional IUPAC Name:(1S,3R,4S,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate
SMILES:[H]C1(O)[C@]([H])(OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)C([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]1([H])OP([O-])([O-])=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
  • Cyclohexanol
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Secondary alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organic anion
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
State:Not Available
Charge:-10
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility41.5 g/LALOGPS
logP0.44ALOGPS
logP-4.4ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)0.19ChemAxon
Physiological Charge-10ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area382.33 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity78.92 m³·mol⁻¹ChemAxon
Polarizability35.61 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
Myo-inositol hexakisphosphate + Water <> 1-Myo-inositol 1,2,3,4,5-pentakisphosphate + Phosphate
Myo-inositol hexakisphosphate + Water > 1-Myo-inositol 1,2,3,4,5-pentakisphosphate + Phosphate
Myo-inositol hexakisphosphate + Water + Myo-inositol hexakisphosphate > 1-Myo-inositol 1,2,3,4,5-pentakisphosphate + Phosphate
SMPDB Pathways:
Collection of Reactions without pathwaysPW001891 ThumbThumb?image type=greyscaleThumb?image type=simple
KEGG Pathways:
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-9e6779036d656724ed57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000090000-0cb17b1524a85573b6d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0076-5690710000-3d4abf8e1fb362d3cf10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000090000-2f5ed0a6ca1f609b72b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0010390000-a9109b4a0e16cf4a8b3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100010000-b980adb801be90713796View in MoNA
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
  • van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. Pubmed: 17765195
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID18345
HMDB IDNot Available
Pubchem Compound ID25246002
Kegg IDC04579
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDMI-PENTAKISPHOSPHATE
EcoCyc IDMI-PENTAKISPHOSPHATE

Enzymes

Protein Details
1. Periplasmic AppA protein
General function:
Involved in acid phosphatase activity
Specific function:
A phosphate monoester + H(2)O = an alcohol + phosphate
Gene Name:
appA
Uniprot ID:
P07102
Molecular weight:
47056
Reactions
A phosphate monoester + H(2)O = an alcohol + phosphate.
Myo-inositol hexakisphosphate + H(2)O = 1D-myo-inositol 1,2,3,5,6-pentakisphosphate + phosphate.