D-Myo-inositol 3,4,5,6-tetrakisphosphate (CHEM035576)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:53:53 UTC
Update Date2016-11-09 01:21:20 UTC
Accession NumberCHEM035576
Identification
Common NameD-Myo-inositol 3,4,5,6-tetrakisphosphate
ClassSmall Molecule
DescriptionA myo-inositol tetrakisphosphate having the four phosphate groups placed at the 3-, 4-, 5- and 6-positions.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC6H16O18P4
Average Molecular Mass500.076 g/mol
Monoisotopic Mass499.929 g/mol
CAS Registry Number112791-61-4
IUPAC Name{[(1R,2S,3R,4S,5S,6R)-3,4-dihydroxy-2,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,2S,3R,4S,5S,6R)-3,4-dihydroxy-2,5,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid
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
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
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9122600000-383a9e0d030e04f9efbcSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0fdk-9721484000-b7d5efdc25d786b39d17Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-5000790000-5390e100a7edacead23dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-3000940000-553717cc294ea575f253Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pba-3109000000-2fceafe8a79fc5fd8156Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3000900000-724d0d2ad6f25c90d193Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9002100000-815d445436dd2d0ccdbcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-2dc66a8603e5713437a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-2a395f5fa8fd29e0fb49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000290000-2a13e4f6bebe4598fbd9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-4309200000-6cea3cc017b0547b118bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-43744c672ffce8e5f032Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-2000900000-1b7f098afeb3b6106811Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000100000-7111fc5de7c9d1b376ffSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0003848
FooDB IDFDB023236
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG ID43973
BioCyc IDCPD-178
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID108765
ChEBI ID15844
PubChem Compound ID121920
Kegg Compound IDC04520
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Morgan Adam J; Komiya Shio; Xu Yingju; Miller Scott J Unified total syntheses of the inositol polyphosphates: D-I-3,5,6P3, D-I-3,4,5P3, D-I-3,4,6P3, and D-I-3,4,5,6P4 via catalytic enantioselective and site-selective phosphorylation. The Journal of organic chemistry (2006), 71(18), 6923-31.
2. Morgan Adam J; Komiya Shio; Xu Yingju; Miller Scott J Unified total syntheses of the inositol polyphosphates: D-I-3,5,6P3, D-I-3,4,5P3, D-I-3,4,6P3, and D-I-3,4,5,6P4 via catalytic enantioselective and site-selective phosphorylation. The Journal of organic chemistry (2006), 71(18), 6923-31.
3. Keely SJ, Barrett KE: p38 mitogen-activated protein kinase inhibits calcium-dependent chloride secretion in T84 colonic epithelial cells. Am J Physiol Cell Physiol. 2003 Feb;284(2):C339-48. Epub 2002 Oct 3.
4. Chang N, Uribe JM, Keely SJ, Calandrella S, Barrett KE: Insulin and IGF-I inhibit calcium-dependent chloride secretion by T84 human colonic epithelial cells. Am J Physiol Gastrointest Liver Physiol. 2001 Jul;281(1):G129-37.