Showing metabocard for 1D-Myo-inositol 1,4,5,6-tetrakisphosphate (BMDB0004527)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
Record Information
Version1.0
Creation Date2016-09-30 23:09:42 UTC
Update Date2020-05-21 16:29:06 UTC
BMDB IDBMDB0004527
Secondary Accession Numbers
  • BMDB04527
Metabolite Identification
Common Name1D-Myo-inositol 1,4,5,6-tetrakisphosphate
Description1D-Myo-1d-myo-inositol 1,4,5,6-tetrakisphosphate, also known as ins(1,4,5,6)P3, 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 1,4,5,6-tetrakisphosphate is possibly soluble (in water) and an extremely strong acidic compound (based on its pKa). 1D-Myo-1d-myo-inositol 1,4,5,6-tetrakisphosphate exists in all eukaryotes, ranging from yeast to humans. 1D-Myo-1d-myo-inositol 1,4,5,6-tetrakisphosphate participates in a number of enzymatic reactions, within cattle. In particular, 1D-Myo-1d-myo-inositol 1,4,5,6-tetrakisphosphate can be converted into inositol 1,3,4,5,6-pentakisphosphate through the action of the enzyme inositol polyphosphate multikinase. Furthermore, 1D-Myo-1d-myo-inositol 1,4,5,6-tetrakisphosphate can be biosynthesized from inositol 1,4,5-trisphosphate; which is mediated by the enzyme inositol polyphosphate multikinase. Furthermore, 1D-Myo-1d-myo-inositol 1,4,5,6-tetrakisphosphate can be biosynthesized from inositol 1,4,5-trisphosphate through its interaction with the enzyme inositol polyphosphate multikinase. Finally, 1D-Myo-1d-myo-inositol 1,4,5,6-tetrakisphosphate can be converted into inositol 1,3,4,5,6-pentakisphosphate; which is mediated by the enzyme inositol polyphosphate multikinase. In cattle, 111d-myo-1d-myo-inositol 1,4,5,6-tetrakisphosphate is involved in a couple of metabolic pathways, which include the inositol phosphate metabolism pathway and the inositol metabolism pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Inositol 1,4,5,6-tetrakisphosphateChEBI
Inositol 1,4,5,6-tetrakisphosphoric acidGenerator
D-Myo-inositol 1,4,5,6-tetrakisphosphoric acidGenerator
D-myo-Inositol 1,4,5,6-tetrakisphosphateChEBI
1D-myo-Inositol 1,4,5,6-tetrakisphosphoric acidGenerator, HMDB
Ins(1,4,5,6)P3MeSH, HMDB
1D-myo-Inositol 1,4,5,6-tetrakisphosphateHMDB
D-myo-Inositol 1,4,5,6-tetraphosphateHMDB
Inositol 1,4,5,6-tetrakis(phosphate)HMDB
Inositol 1,4,5,6-tetraphosphateHMDB
Ins(1,4,5,6)P4HMDB
L-myo-Inositol 3,4,5,6-tetrakisphosphateHMDB
Chemical FormulaC6H16O18P4
Average Molecular Weight500.0755
Monoisotopic Molecular Weight499.928709756
IUPAC Name{[(1S,2R,3S,4R,5R,6S)-3,4-dihydroxy-2,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1S,2R,3S,4R,5R,6S)-3,4-dihydroxy-2,5,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid
CAS Registry Number121010-58-0
SMILES
O[C@H]1[C@@H](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 Identifier
InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m1/s1
InChI KeyMRVYFOANPDTYBY-YORTWTKJSA-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
  • 1,2-diol
  • 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 locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-7.268Not Available
Predicted Properties
PropertyValueSource
logP-0.45ALOGPS
logP-4.3ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)0.24ChemAxon
Physiological Charge-8ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area307.5 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity79.27 m³·mol⁻¹ChemAxon
Polarizability34.03 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, Positivesplash10-0002-9122400000-491cb901d4da4438adcdView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0fka-9613563000-db65528e199a9ef0a1deView 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-3001890000-6d29fe43af2dfe333746View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-2001940000-a2d065ccf972f5a0d31eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-3229000000-9cd7e10c0f436d320056View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3000900000-566dc92f1bd23a27ac86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000300000-cf0d92f7ca1ea1c60f4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-cff85d73f31b0c0695c3View 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, Negativesplash10-000t-2000900000-1b7f098afeb3b6106811View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000100000-7111fc5de7c9d1b376ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-2a395f5fa8fd29e0fb49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000290000-2a13e4f6bebe4598fbd9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-4309200000-6cea3cc017b0547b118bView in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004527
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023378
KNApSAcK IDNot Available
Chemspider ID391520
KEGG Compound IDC11555
BioCyc IDINOSITOL-1456-TETRAKISPHOSPHATE
BiGG ID2264980
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443266
PDB IDNot Available
ChEBI ID16067
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Kinase
General function:
Not Available
Specific function:
Not Available
Gene Name:
IPMK
Uniprot ID:
F1N1W2
Molecular weight:
47029.0
Reactions
2 Adenosine triphosphate + Inositol 1,4,5-trisphosphate →2 ADP + 1D-Myo-inositol 1,4,5,6-tetrakisphosphatedetails
2 Adenosine triphosphate + 1D-Myo-inositol 1,4,5,6-tetrakisphosphate →2 ADP + Inositol 1,3,4,5,6-pentakisphosphatedetails
Enzyme Details
2. Multiple inositol polyphosphate histidine phosphatase, 1
General function:
Not Available
Specific function:
Not Available
Gene Name:
MINPP1
Uniprot ID:
Q2TBT6
Molecular weight:
41435.0
Reactions
Inositol 1,3,4,5,6-pentakisphosphate + Water → 1D-Myo-inositol 1,4,5,6-tetrakisphosphate + Hydrogen phosphatedetails