Inositol 1,3,4,5-tetraphosphate (CHEM035052)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:27:01 UTC
Update Date2016-11-09 01:21:14 UTC
Accession NumberCHEM035052
Identification
Common NameInositol 1,3,4,5-tetraphosphate
ClassSmall Molecule
DescriptionInositol 1,3,4,5-tetraphosphate, also known as inositol 1,3,4,5-tetraphosphate, 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-tetraphosphate is possibly soluble (in water) and an extremely strong acidic compound (based on its pKa). Inositol 1,3,4,5-tetraphosphate participates in a number of enzymatic reactions, within cattle. In particular, Inositol 1,3,4,5-tetraphosphate can be converted into inositol 1,4,5-trisphosphate through its interaction with the enzyme multiple inositol polyphosphate phosphatase 1. In addition, Inositol 1,3,4,5-tetraphosphate can be biosynthesized from inositol 1,4,5-trisphosphate through its interaction with the enzyme inositol-trisphosphate 3-kinase a. In cattle, inositol 1,3,4,5-tetraphosphate is involved in the metabolic pathway called the inositol metabolism pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Inositol 1,3,4,5-tetraphosphoric acidGenerator
1,3,4,5-Tetrakis(dihydrogen phosphate) myo-inositolHMDB
1D-Myo-inositol 1,3,4,5-tetrakis(dihydrogen phosphate)HMDB
1D-Myo-inositol 1,3,4,5-tetrakisphosphateHMDB
D-Myo-inositol 1,3,4,5-tetrakisphosphateHMDB
Inositol 1,3,4,5-tetrakis(phosphate)HMDB
Inositol 1,3,4,5-tetrakisphosphateHMDB
Inositol-(1,3,4,5)-tetrakisphosphateHMDB
Inositol-1,3,4,5-tetrakisphosphateHMDB
Inositol-1,3,4,5-tetraphosphateHMDB
Ins-1,3,4,5-P4HMDB
Myo-inositol 1,3,4,5-tetrakis(phosphate)HMDB
Myo-inositol 1,3,4,5-tetraphosphateHMDB
Myo-inositol, 1,3,4,5-tetrakis(dihydrogen phosphate)HMDB
Myo-inositol-1,3,4,5-tetrakisphosphateHMDB
[(2R,3S,5S,6S)-3,5-Dihydroxy-2,4,6-triphosphonooxycyclohexyl] dihydrogen phosphateHMDB
Inositol-1,3,4,5-tetrakisphosphate, DL-isomerHMDB
Ins(1,3,4,5)p(4)HMDB
Inositol-1,3,4,5-tetrakisphosphate, D-isomerHMDB
Ins(1,3,4,5)P4HMDB
Chemical FormulaC6H16O18P4
Average Molecular Mass500.076 g/mol
Monoisotopic Mass499.929 g/mol
CAS Registry Number102850-29-3
IUPAC Name{[(1R,2S,4S,5S)-2,4-dihydroxy-3,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,2S,4S,5S)-2,4-dihydroxy-3,5,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid
SMILESO[C@H]1C(OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)C(OP(O)(O)=O)[C@H]1OP(O)(O)=O
InChI IdentifierInChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3?,4-,5+,6?/m0/s1
InChI KeyCIPFCGZLFXVXBG-FTSGZOCFSA-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 DescriptorsNot Available
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 Solubility11.5 g/LALOGPS
logP-0.45ALOGPS
logP-4.3ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)0.33ChemAxon
Physiological Charge-8ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area307.5 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity79.27 m³·mol⁻¹ChemAxon
Polarizability34.13 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, Positivesplash10-0002-9044600000-4ba1d39a2376ae51990fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0002-9512283000-844a1cfa75b9b1a00131Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4000960000-9b59d5f2f68eced6c6b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-3000920000-35336854e899445bf318Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pba-2009000000-b8ea1ab89bef94a720ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3000900000-e06370a5540312cdccacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9002200000-067fbe6f368eb447aafeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-33a9ca9001b179c65cdfSpectrum
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 IDHMDB0001059
FooDB IDFDB022398
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG ID37244
BioCyc IDNot Available
METLIN ID5973
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID96919
ChEBI ID16783
PubChem Compound ID107758
Kegg Compound IDC01272
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. DeSolms, S. Jane; Vacca, Joseph P.; Huff, Joel R. The total synthesis of (±)-myo-inositol-1,3,4-triphosphate, (±)-myo-inositol-2,4,5-triphosphate and (±)-myo-inositol-1,3,4,5-tetraphosphate. Tetrahedron Letters (1987), 28(39), 4503-6.
2. Cozier GE, Lockyer PJ, Reynolds JS, Kupzig S, Bottomley JR, Millard TH, Banting G, Cullen PJ: GAP1IP4BP contains a novel group I pleckstrin homology domain that directs constitutive plasma membrane association. J Biol Chem. 2000 Sep 8;275(36):28261-8.
3. Horne G, Potter BV: Synthesis of the enantiomers of 6-deoxy-myo-inositol 1,3,4,5-tetrakisphosphate, structural analogues of myo-inositol 1,3,4,5-tetrakisphosphate. Chemistry. 2001 Jan 5;7(1):80-7.
4. Han SY, Kato H, Kato S, Suzuki T, Shibata H, Ishii S, Shiiba K, Matsuno S, Kanamaru R, Ishioka C: Functional evaluation of PTEN missense mutations using in vitro phosphoinositide phosphatase assay. Cancer Res. 2000 Jun 15;60(12):3147-51.
5. Xia HJ, Yang G: Inositol 1,4,5-trisphosphate 3-kinases: functions and regulations. Cell Res. 2005 Feb;15(2):83-91.
6. Pouillon V, Hascakova-Bartova R, Pajak B, Adam E, Bex F, Dewaste V, Van Lint C, Leo O, Erneux C, Schurmans S: Inositol 1,3,4,5-tetrakisphosphate is essential for T lymphocyte development. Nat Immunol. 2003 Nov;4(11):1136-43. Epub 2003 Sep 28.