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Record Information
Version4.0
Creation Date2005-11-16 15:48:42 UTC
Update Date2017-09-27 08:04:42 UTC
HMDB IDHMDB0001187
Secondary Accession Numbers
  • HMDB01187
Metabolite Identification
Common Name1D-Myo-inositol 1,3,4,6-tetrakisphosphate
Description1D-Myo-inositol 1,3,4,6-tetrakisphosphate is a substrate for Tyrosine-protein kinase BTK and Inositol polyphosphate multikinase.
Structure
Thumb
Synonyms
ValueSource
D-myo-Inositol 1,3,4,6-tetrakisphosphateChEBI
Inositol 1,3,4,6-tetrakisphosphateChEBI
Inositol-1,3,4,6-tetrakisphosphateChEBI
Inositol-1,3,4,6-tetraphosphateChEBI
Ins-1,3,4,6-P4ChEBI
myo-Inositol-1,3,4,6-tetrakisphosphateChEBI
D-myo-Inositol 1,3,4,6-tetrakisphosphoric acidGenerator
1D-myo-Inositol 1,3,4,6-tetrakisphosphoric acidGenerator
Inositol 1,3,4,6-tetrakisphosphoric acidGenerator
Inositol-1,3,4,6-tetrakisphosphoric acidGenerator
Inositol-1,3,4,6-tetraphosphoric acidGenerator
myo-Inositol-1,3,4,6-tetrakisphosphoric acidGenerator
D-myo-Inositol 1,3,4,5-tetrakis-*phosphate potassHMDB
D-myo-Inositol-1,3,4,5-tetrakisphosphate octapotassium saltHMDB
Chemical FormulaC6H16O18P4
Average Molecular Weight500.0755
Monoisotopic Molecular Weight499.928709756
IUPAC Name{[(1S,2s,3R,4R,5r,6S)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1S,2s,3R,4R,5r,6S)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid
CAS Registry Number110298-84-5
SMILES
O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
InChI Identifier
InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)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+
InChI KeyZAWIXNGTTZTBKV-JMVOWJSSSA-N
Chemical 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.
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
Ontology
Disposition

Biological Location:

  Subcellular:

Source:

Process

Naturally occurring process:

  Biological process:

    Biochemical pathway:

Role

Industrial application:

  Pharmaceutical industry:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility11.5 g/LALOGPS
logP-0.45ALOGPS
logP-4.3ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)0.35ChemAxon
Physiological Charge-8ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area307.5 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity79.27 m³·mol⁻¹ChemAxon
Polarizability33.81 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9130200000-72a8edec18faf8e95f8eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-006t-8714394000-de66a4c41082c3293325View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3000490000-928166c23ec83db57e33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-3001890000-c68d476bcc2e35c523baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-6129000000-c6bd3f736cfac8d67b21View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-4000900000-4a9f3e003f338f491753View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000300000-46dfa53774ee48631c2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-d6c1739743ae930182a9View in MoNA
Biological Properties
Cellular Locations
  • Nucleus
Biofluid LocationsNot Available
Tissue LocationNot Available
Pathways
NameSMPDB/PathwhizKEGG
Inositol MetabolismPw000143Pw000143 greyscalePw000143 simpleMap00562
Inositol Phosphate MetabolismPw000156Pw000156 greyscalePw000156 simpleMap00562
Displaying all 2 entries
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB022475
KNApSAcK IDNot Available
Chemspider ID17216082
KEGG Compound IDC04477
BioCyc IDCPD-505
BiGG ID43890
Wikipedia LinkNot Available
METLIN ID6066
PubChem Compound0
PDB IDI4P
ChEBI ID16155
References
Synthesis ReferenceWatanabe, Yutaka; Mitani, Motohiro; Morita, Takao; Ozaki, Shoichiro. Highly efficient protection by the tetraisopropyldisiloxane-1,3-diyl group in the synthesis of myo-inositol phosphates as inositol 1,3,4,6-tetrakisphosphate. Journal of the Chemical Soci
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

General function:
Involved in catalytic activity
Specific function:
Kinase that can phosphorylate various inositol polyphosphate such as Ins(3,4,5,6)P4 or Ins(1,3,4)P3. Phosphorylates Ins(3,4,5,6)P4 at position 1 to form Ins(1,3,4,5,6)P5. This reaction is thought to have regulatory importance, since Ins(3,4,5,6)P4 is an inhibitor of plasma membrane Ca(2+)-activated Cl(-) channels, while Ins(1,3,4,5,6)P5 is not. Also phosphorylates Ins(1,3,4)P3 on O-5 and O-6 to form Ins(1,3,4,6)P4, an essential molecule in the hexakisphosphate (InsP6) pathway. Also acts as an inositol polyphosphate phosphatase that dephosphorylate Ins(1,3,4,5)P4 and Ins(1,3,4,6)P4 to Ins(1,3,4)P3, and Ins(1,3,4,5,6)P5 to Ins(3,4,5,6)P4. May also act as an isomerase that interconverts the inositol tetrakisphosphate isomers Ins(1,3,4,5)P4 and Ins(1,3,4,6)P4 in the presence of ADP and magnesium. Probably acts as the rate-limiting enzyme of the InsP6 pathway. Modifies TNF-alpha-induced apoptosis by interfering with the activation of TNFRSF1A-associated death domain.
Gene Name:
ITPK1
Uniprot ID:
Q13572
Molecular weight:
45620.645
Reactions
Adenosine triphosphate + Inositol 1,3,4-trisphosphate → ADP + 1D-Myo-inositol 1,3,4,6-tetrakisphosphatedetails