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Showing Compound D-Myo-inositol 3,4,5,6-tetrakisphosphate (FDB023236)

Record Information
Version1.0
Creation date2011-09-21 00:26:43 UTC
Update date2015-07-21 06:57:36 UTC
Primary IDFDB023236
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-Myo-inositol 3,4,5,6-tetrakisphosphate
DescriptionInositol phosphates are a family of water-soluble intracellular signaling molecules derived from membrane inositol phospholipids. They undergo a variety of complex interconversion pathways, and their levels are dynamically regulated within the cytosol in response to a variety of agonists. D-Myo-inositol (3,4,5,6) tetrakisphosphate (Ins(3,4,5,6)P4) has a direct biphasic (activation/inhibition) effect on an epithelial Ca2+-activated chloride channel. The effect of Ins(3,4,5,6)P4 is not mimicked by other inositol tetrakisphosphate isomers, is dependent on the prevailing calcium concentration, and is influenced when channels are phosphorylated by calmodulin kinase II. The predominant effect of Ins(3,4,5,6)P4 on phosphorylated channels is inhibitory at levels of intracellular calcium observed in stimulated cells. Ins(3,4,5,6)P4 activity acts to inhibit calcium-dependent chloride secretion. The secretion of fluid and electrolytes across intestinal epithelial cells in response to Ca2+-dependent secretagogues is a tightly regulated process that is subject to both positive and negative influences. Agonists of Gq protein-coupled receptor (GqPCRs) appear to have the ability to evoke antisecretory mechanisms. One is mediated by the generation of Ins(3,4,5,6)P4 and serves to chronically downregulate epithelial responsiveness to subsequent challenge with Ca2+-dependent agonists. (PMID: 12388102, 11408264) [HMDB]
CAS Number112791-61-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Inositol-3,4,5,6-tetraphosphateChEBI
Ins-3,4,5,6-P4ChEBI
Myo-inositol-3,4,5,6-tetrakisphosphateChEBI
Inositol 3,4,5,6-tetrakisphosphateKegg
Inositol-3,4,5,6-tetraphosphoric acidGenerator
Myo-inositol-3,4,5,6-tetrakisphosphoric acidGenerator
Inositol 3,4,5,6-tetrakisphosphoric acidGenerator
D-Myo-inositol 3,4,5,6-tetrakisphosphoric acidGenerator
1D-myo-Inositol 3,4,5,6-tetrakisphosphateHMDB
D-myo-Inositol, 3,4,5,6-tetrakis(dihydrogen phosphate)HMDB
Ins(3,4,5,6)P3MeSH, HMDB
D-myo-Inositol 3,4,5,6-tetrakisphosphateHMDB
D-myo-Inositol 3,4,5,6-tetraphosphateHMDB
Inositol 3,4,5,6-tetrakis(phosphate)HMDB
Inositol 3,4,5,6-tetraphosphateHMDB
Ins(3,4,5,6)P4HMDB
1D-myo-Inositol 3,4,5,6-tetrakisateChEBI
1D-myo-Inositol 3,4,5,6-tetrakisic acidGenerator
1D-myo-Inositol 3,4,5,6-tetrakisphosphic acidhmdb
D-myo-Inositol 3,4,5,6-tetrakisateChEBI
D-myo-Inositol 3,4,5,6-tetrakisic acidGenerator
D-myo-Inositol, 3,4,5,6-tetrakis(dihydrogen ate)HMDB
Inositol 3,4,5,6-tetrakisateHMDB
Inositol-3,4,5,6-tetraateChEBI
Inositol-3,4,5,6-tetraic acidGenerator
myo-Inositol-3,4,5,6-tetrakisateChEBI
myo-Inositol-3,4,5,6-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
Polarizability33.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H16O18P4
IUPAC name{[(1R,2S,3R,4S,5S,6R)-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+/m0/s1
InChI KeyMRVYFOANPDTYBY-UZAAGFTCSA-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-MSD-Myo-inositol 3,4,5,6-tetrakisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9122600000-383a9e0d030e04f9efbcSpectrum
Predicted GC-MSD-Myo-inositol 3,4,5,6-tetrakisphosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fdk-9721484000-b7d5efdc25d786b39d17Spectrum
Predicted GC-MSD-Myo-inositol 3,4,5,6-tetrakisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-5000790000-5390e100a7edacead23d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-3000940000-553717cc294ea575f2532017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pba-3109000000-2fceafe8a79fc5fd81562017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3000900000-724d0d2ad6f25c90d1932017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9002100000-815d445436dd2d0ccdbc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-2dc66a8603e5713437a32017-09-01View 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
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-43744c672ffce8e5f0322021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-2000900000-1b7f098afeb3b61068112021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000100000-7111fc5de7c9d1b376ff2021-09-24View Spectrum
NMRNot Available
ChemSpider ID108765
ChEMBL IDCHEMBL23050
KEGG Compound IDC04520
Pubchem Compound ID121920
Pubchem Substance IDNot Available
ChEBI ID15844
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03848
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID43973
KNApSAcK IDNot Available
HET ID4MY
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
EnzymesNot Available
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