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Showing metabocard for 1D-Myo-inositol 1,3,4,6-tetrakisphosphate (HMDB0001187)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2019-07-23 05:44:47 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
Data?1563860687
MOLSDFPDBSMILESInChI
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
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
1D-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
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9130200000-72a8edec18faf8e95f8eJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-006t-8714394000-de66a4c41082c3293325JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3000490000-928166c23ec83db57e33JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-3001890000-c68d476bcc2e35c523baJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-6129000000-c6bd3f736cfac8d67b21JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-4000900000-4a9f3e003f338f491753JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000300000-46dfa53774ee48631c2dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-d6c1739743ae930182a9JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Nucleus
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04300
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022475
KNApSAcK IDNot Available
Chemspider ID17216082
KEGG Compound IDC04477
BioCyc IDNot Available
BiGG ID43890
Wikipedia LinkNot Available
METLIN ID6066
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID16155
Food Biomarker OntologyNot Available
VMH IDNot Available
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 Society Chemical Communications. 1989, Issue 8, p.482-483. DOI: 10.1039/C39890000482
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Inositol-tetrakisphosphate 1-kinase
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