Showing metabocard for 1D-Myo-inositol 1,3,4,6-tetrakisphosphate (BMDB0001187)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
Record Information
Version1.0
Creation Date2016-09-30 22:42:16 UTC
Update Date2020-05-21 16:29:05 UTC
BMDB IDBMDB0001187
Secondary Accession Numbers
  • BMDB01187
Metabolite Identification
Common Name1D-Myo-inositol 1,3,4,6-tetrakisphosphate
Description1D-Myo-1d-myo-inositol 1,3,4,6-tetrakisphosphate, also known as 1d-myo-inositol 1,3,4,6-tetrakisphosphate, 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. 1D-Myo-1d-myo-inositol 1,3,4,6-tetrakisphosphate is possibly soluble (in water) and an extremely strong acidic compound (based on its pKa). 1D-Myo-1d-myo-inositol 1,3,4,6-tetrakisphosphate exists in all eukaryotes, ranging from yeast to humans. 1D-Myo-1d-myo-inositol 1,3,4,6-tetrakisphosphate participates in a number of enzymatic reactions, within cattle. In particular, 1D-Myo-1d-myo-inositol 1,3,4,6-tetrakisphosphate can be biosynthesized from inositol 1,3,4-trisphosphate; which is catalyzed by the enzyme inositol-tetrakisphosphate 1-kinase. In addition, 1D-Myo-1d-myo-inositol 1,3,4,6-tetrakisphosphate can be converted into 1D-myo-inositol 3,4-bisphosphate through the action of the enzyme inositol polyphosphate 1-phosphatase. In cattle, 111d-myo-1d-myo-inositol 1,3,4,6-tetrakisphosphate is involved in the metabolic pathway called the inositol metabolism pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1D-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
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 1,3,4,6-tetrakisphosphoric acidGenerator
D-Myo-inositol 1,3,4,5-tetrakis-*phosphate potassHMDB
D-Myo-inositol-1,3,4,5-tetrakisphosphate octapotassium saltHMDB
Inositol 1,3,4,6-tetrakis(phosphate)HMDB
Inositol 1,3,4,6-tetraphosphateHMDB
Ins(1,3,4,6)P4HMDB
D-Myo-inositol 1,3,4,6-tetraphosphateHMDB
D-myo-Inositol 1,3,4,6-tetrakisphosphateChEBI
D-myo-Inositol (1,3,4,6)-tetrakisphosphateHMDB
Chemical FormulaC6H16O18P4
Average Molecular Weight500.0755
Monoisotopic Molecular Weight499.928709756
IUPAC Name{[(1R,2s,3S,4S,5r,6R)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,2s,3S,4S,5r,6R)-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 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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Nucleus
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
Polarizability33.68 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
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 GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000190000-0b94f644b1d50a849c1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000490000-d8ea5bdd4162c42be27dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9100000000-08da9faffb9fd54b245eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-43744c672ffce8e5f032View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0032-3000900000-57364afe1c2a5bb935e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-6f311a985bc6bd348fa8View in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Nucleus
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0001187
DrugBank IDDB04300
Phenol Explorer Compound IDNot Available
FooDB IDFDB022475
KNApSAcK IDNot Available
Chemspider ID17216082
KEGG Compound IDC04477
BioCyc IDCPD-505
BiGG ID43890
Wikipedia LinkNot Available
METLIN ID6066
PubChem CompoundNot Available
PDB IDNot Available
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 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 ATP binding
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 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 (By similarity). 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. Plays an important role in MLKL-mediated necroptosis. Produces highly phosphorylated inositol phosphates such as inositolhexakisphosphate (InsP6) which bind to MLKL mediating the release of an N-terminal auto-inhibitory region leading to its activation. Essential for activated phospho-MLKL to oligomerize and localize to the cell membrane during necroptosis (By similarity).
Gene Name:
ITPK1
Uniprot ID:
P0C0T1
Molecular weight:
45842.0
Reactions
Adenosine triphosphate + Inositol 1,3,4-trisphosphate → ADP + 1D-Myo-inositol 1,3,4,6-tetrakisphosphatedetails
Enzyme Details
2. Inositol polyphosphate 1-phosphatase
General function:
Inorganic ion transport and metabolism
Specific function:
Not Available
Gene Name:
INPP1
Uniprot ID:
P21327
Molecular weight:
43965.0
Reactions
1D-Myo-inositol 1,3,4,6-tetrakisphosphate + Water → 1D-Myo-inositol 3,4-bisphosphate + Pyrophosphatedetails
Enzyme Details
3. Kinase
General function:
Not Available
Specific function:
Not Available
Gene Name:
IPMK
Uniprot ID:
F1N1W2
Molecular weight:
47029.0
Reactions
1D-Myo-inositol 1,3,4,6-tetrakisphosphate + Adenosine triphosphate → Inositol 1,3,4,5,6-pentakisphosphate + ADPdetails