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Showing Compound 1D-Myo-inositol 1,3,4,6-tetrakisphosphate (FDB022475)

Record Information
Version1.0
Creation date2011-09-21 00:14:36 UTC
Update date2020-09-17 15:41:05 UTC
Primary IDFDB022475
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1D-Myo-inositol 1,3,4,6-tetrakisphosphate
DescriptionD-myo-Inositol 1,3,4,6-tetrakisphosphate, also known as ins-1,3,4,6-P4, 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. A myo-inositol tetrakisphosphate having the phosphate groups placed at the 1-, 3-, 4- and 6-positions. D-myo-Inositol 1,3,4,6-tetrakisphosphate is an extremely strong acidic compound (based on its pKa). D-myo-Inositol 1,3,4,6-tetrakisphosphate exists in all eukaryotes, ranging from yeast to humans.
CAS Number110298-84-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility11.5 g/LALOGPS
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H16O18P4
IUPAC name{[(1R,2s,3S,4S,5r,6R)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
InChI IdentifierInChI=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
Isomeric SMILESO[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
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
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1D-Myo-inositol 1,3,4,6-tetrakisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9130200000-72a8edec18faf8e95f8eSpectrum
Predicted GC-MS1D-Myo-inositol 1,3,4,6-tetrakisphosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006t-8714394000-de66a4c41082c3293325Spectrum
Predicted GC-MS1D-Myo-inositol 1,3,4,6-tetrakisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3000490000-928166c23ec83db57e332016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-3001890000-c68d476bcc2e35c523ba2016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-6129000000-c6bd3f736cfac8d67b212016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-4000900000-4a9f3e003f338f4917532016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000300000-46dfa53774ee48631c2d2016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-d6c1739743ae930182a92016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000190000-0b94f644b1d50a849c1c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000490000-d8ea5bdd4162c42be27d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9100000000-08da9faffb9fd54b245e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-43744c672ffce8e5f0322021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0032-3000900000-57364afe1c2a5bb935e92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-6f311a985bc6bd348fa82021-09-24View Spectrum
NMRNot Available
ChemSpider ID17216082
ChEMBL IDNot Available
KEGG Compound IDC04477
Pubchem Compound ID477
Pubchem Substance IDNot Available
ChEBI ID16155
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01187
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID43890
KNApSAcK IDNot Available
HET IDI4P
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
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference