Inositol 1,3,4,5,6-pentakisphosphate (CHEM035540)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:52:09 UTC
Update Date2016-11-09 01:21:20 UTC
Accession NumberCHEM035540
Identification
Common NameInositol 1,3,4,5,6-pentakisphosphate
ClassSmall Molecule
DescriptionInositol 1,3,4,5,6-pentakisphosphate, also known as inositol 1,3,4,5,6-pentakisphosphate, 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. Inositol 1,3,4,5,6-pentakisphosphate is possibly soluble (in water) and an extremely strong acidic compound (based on its pKa). Inositol 1,3,4,5,6-pentakisphosphate exists in all living species, ranging from bacteria to humans. Inositol 1,3,4,5,6-pentakisphosphate participates in a number of enzymatic reactions, within cattle. In particular, Inositol 1,3,4,5,6-pentakisphosphate can be biosynthesized from 1D-myo-inositol 1,4,5,6-tetrakisphosphate; which is mediated by the enzyme inositol polyphosphate multikinase. In addition, Inositol 1,3,4,5,6-pentakisphosphate can be converted into D-myo-inositol 3,4,5,6-tetrakisphosphate through the action of the enzyme inositol-tetrakisphosphate 1-kinase. In cattle, inositol 1,3,4,5,6-pentakisphosphate is involved in the metabolic pathway called the inositol metabolism pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1D-myo-Inositol 1,3,4,5,6-pentakisphosphateChEBI
D-myo-Inositol 1,3,4,5,6-pentakisphosphateChEBI
1D-myo-Inositol 1,3,4,5,6-pentakisphosphoric acidGenerator
Inositol 1,3,4,5,6-pentakisphosphoric acidGenerator
D-myo-Inositol 1,3,4,5,6-pentakisphosphoric acidGenerator
Inositol 1,3,4,5,6-pentaphosphateHMDB
Inositol pentaphosphateHMDB
myo-Inositol 1,3,4,5,6-pentakis(phosphate)HMDB
myo-Inositol 1,3,4,5,6-pentaphosphateHMDB
myo-Inositol pentakisphosphateHMDB
I(1,3,4,5,6)P5HMDB
Inositol 1,3,4,5,6-pentakisphosphateHMDB
Ins(1,3,4,5,6)P5HMDB
myo-inositol 1,3,4,5,6-pentakisphosphateHMDB
Chemical FormulaC6H17O21P5
Average Molecular Mass580.055 g/mol
Monoisotopic Mass579.895 g/mol
CAS Registry Number20298-95-7
IUPAC Name{[(1R,2S,3r,4R,5S,6r)-3-hydroxy-2,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,2S,3r,4R,5S,6r)-3-hydroxy-2,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxyphosphonic acid
SMILESO[C@@H]1[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@@H]1OP(O)(O)=O
InChI IdentifierInChI=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)/t1-,2+,3-,4-,5+,6+
InChI KeyCTPQAXVNYGZUAJ-KXXVROSKSA-N
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
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility13.4 g/LALOGPS
logP-0.14ALOGPS
logP-4.4ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)0.19ChemAxon
Physiological Charge-10ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area354.03 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity90.14 m³·mol⁻¹ChemAxon
Polarizability38.48 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-9022820000-0b347c8feac8081572f2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0udj-8421291000-e7a6038279ed0bab458bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("myo-Inositol 1,3,4,5,6-pentakisphosphate,1TMS,#1" TMS) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_5) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_6) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-0udi-1000900000-189387da7b3691739738Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-001i-0009000000-d8e4bd96982581664cb8Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-06si-0976000000-4348a6ca785e225be82bSpectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-0udi-0000900000-73573d716178b0ffb8ddSpectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-0udi-0109000000-21271275bbff7f497e41Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-08gi-0977000000-4950d48887941a016c30Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-004i-9000000000-46d4cee1b5ac630ba9b8Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-052r-0900000000-4df79b7aad7183429c3eSpectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-0a4i-0941000000-ebf11ba55edea9d0d03cSpectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-0udi-0109000000-4701557ed0d5f78bceeeSpectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-0a4i-0970000000-64206d567dce176ff875Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-001i-0009200000-ddb1fa1c37d0ac5a6c75Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-06ri-0977000000-778f76090718afa48252Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 23V, negativesplash10-004i-0000090000-09b887f4588457992521Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 26V, negativesplash10-004i-0000290000-99907810b58601057eb2Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 30V, negativesplash10-0059-0000890000-1db30e238cc14e69ef7cSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 32V, negativesplash10-003r-0000940000-cdf319ca2ef7756b6fa2Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 39V, negativesplash10-001i-0102900000-2a426dc0f4578da92fc2Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 49V, negativesplash10-0kcr-0816900000-c79cbf49bffaaf498cbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2000590000-a78e46f1069068bb0c1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-1000390000-aeca364d94e2aaa6c4d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-2019200000-69fb19c69da99cd9f2d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-4000190000-e7d2cc4d7c8bcd94a4e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000220000-c245a52aad69af0e69aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-2809ce202dff18cc242cSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0003529
FooDB IDFDB023187
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG ID37275
BioCyc IDCPD-1107
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10333900
ChEBI ID16322
PubChem Compound IDNot Available
Kegg Compound IDC01284
YMDB IDYMDB00946
ECMDB IDECMDB21516
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Riley AM, Trusselle M, Kuad P, Borkovec M, Cho J, Choi JH, Qian X, Shears SB, Spiess B, Potter BV: scyllo-inositol pentakisphosphate as an analogue of myo-inositol 1,3,4,5,6-pentakisphosphate: chemical synthesis, physicochemistry and biological applications. Chembiochem. 2006 Jul;7(7):1114-22.
2. Barker CJ, Wright J, Hughes PJ, Kirk CJ, Michell RH: Complex changes in cellular inositol phosphate complement accompany transit through the cell cycle. Biochem J. 2004 Jun 1;380(Pt 2):465-73.