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Showing Compound 1D-Myo-inositol 1,4,5,6-tetrakisphosphate (FDB023378)

Record Information
Version1.0
Creation date2011-09-21 00:29:00 UTC
Update date2015-07-21 06:57:39 UTC
Primary IDFDB023378
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1D-Myo-inositol 1,4,5,6-tetrakisphosphate
Description1D-Myo-inositol 1,4,5,6-tetrakisphosphate has been shown to regulate Cl- transport, to be a phosphoinositide 3-kinase antagonist, and to bind tightly to some pleckstrin homology domains, and finally, it may contribute to transcriptional regulation. Inositol phosphates comprise a large family of intracellular signals which play many important roles in cell biology. These biological actions can be quite specific to one particular inositol phosphate. 1D-myo-Inositol 1,4,5,6-tetrakisphosphate (Ins(1,4,5,6)P4) is phosphorylated by inositolphosphate-multikinase (IPMK; this enzyme has the capacity to regulate the cellular levels of Ins(1,4,5,6)P4 in mammalian cells. (PMID: 16376887, 10720331, 8809047, 9405634) [HMDB]
CAS Number121010-58-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
1D-myo-Inositol 1,4,5,6-tetrakisateChEBI
1D-myo-Inositol 1,4,5,6-tetrakisic acidGenerator
1D-myo-Inositol 1,4,5,6-tetrakisphosphic acidhmdb
D-myo-Inositol 1,4,5,6-tetrakisateChEBI
D-myo-Inositol 1,4,5,6-tetrakisic acidGenerator
Inositol 1,4,5,6-tetrakisateChEBI
Inositol 1,4,5,6-tetrakisic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility11.5 g/LALOGPS
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H16O18P4
IUPAC name{[(1S,2R,3S,4R,5R,6S)-3,4-dihydroxy-2,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
InChI IdentifierInChI=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
Isomeric SMILESO[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
Average Molecular Weight500.0755
Monoisotopic Molecular Weight499.928709756
Classification
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
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1D-Myo-inositol 1,4,5,6-tetrakisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9122400000-491cb901d4da4438adcdSpectrum
Predicted GC-MS1D-Myo-inositol 1,4,5,6-tetrakisphosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fka-9613563000-db65528e199a9ef0a1deSpectrum
Predicted GC-MS1D-Myo-inositol 1,4,5,6-tetrakisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3001890000-6d29fe43af2dfe3337462016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-2001940000-a2d065ccf972f5a0d31e2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-3229000000-9cd7e10c0f436d3200562016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3000900000-566dc92f1bd23a27ac862016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000300000-cf0d92f7ca1ea1c60f4e2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-cff85d73f31b0c0695c32016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-43744c672ffce8e5f0322021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-2000900000-1b7f098afeb3b61068112021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000100000-7111fc5de7c9d1b376ff2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-2a395f5fa8fd29e0fb492021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000290000-2a13e4f6bebe4598fbd92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-4309200000-6cea3cc017b0547b118b2021-09-24View Spectrum
NMRNot Available
ChemSpider ID391520
ChEMBL IDCHEMBL282059
KEGG Compound IDC11555
Pubchem Compound ID443266
Pubchem Substance IDNot Available
ChEBI ID16067
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB04527
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID2264980
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Inositol polyphosphate multikinaseIPMKQ8NFU5
Pathways
NameSMPDB LinkKEGG Link
Inositol MetabolismSMP00011 map00562
Inositol Phosphate MetabolismSMP00462 map00562
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference