Record Information
Version1.0
Creation date2011-09-21 00:24:32 UTC
Update date2015-07-21 06:57:30 UTC
Primary IDFDB023090
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameInositol phosphate
DescriptionInositol phosphate, also known as I6P or ins(6)p, 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. Inositol phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number15421-51-9
Structure
Thumb
Synonyms
SynonymSource
D-myo-Inositol (6)-monophosphateChEBI
D-myo-Inositol (6)-phosphateChEBI
I6PChEBI
Ins(6)PChEBI
Ins6PChEBI
D-myo-Inositol (6)-monophosphoric acidGenerator
Inositol phosphoric acidGenerator, HMDB
D-myo-Inositol (6)-phosphoric acidGenerator
1D-myo-Inositol 6-phosphoric acidGenerator, HMDB
D-myo-Inositol 6-phosphateHMDB
D-myo-Inositol-6-monophosphateHMDB
Inositol 1-phosphateHMDB
Inositol monophosphateHMDB
Inositol phosphateHMDB
Inositophosphoric acidHMDB
1D-myo-Inositol 1-ateHMDB
1D-myo-Inositol 1-monoateHMDB
1D-myo-Inositol 1-monophosphatehmdb
1D-myo-Inositol 1-phosphatehmdb
D-myo-Inositol (6)-ateChEBI
D-myo-Inositol (6)-ic acidGenerator
D-myo-Inositol (6)-monoateChEBI
D-myo-Inositol (6)-monoic acidGenerator
D-myo-Inositol-1-ateHMDB
D-Myo-Inositol-1-Phosphatehmdb
Inositol 1-monoateHMDB
Inositol 1-monophosphatehmdb
Predicted Properties
PropertyValueSource
Water Solubility39.5 g/LALOGPS
logP-2ALOGPS
logP-3.9ChemAxon
logS-0.82ALOGPS
pKa (Strongest Acidic)1.16ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area167.91 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.65 m³·mol⁻¹ChemAxon
Polarizability20.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H13O9P
IUPAC name{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid
InChI IdentifierInChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/m1/s1
InChI KeyINAPMGSXUVUWAF-XCMZKKERSA-N
Isomeric SMILESO[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]1O
Average Molecular Weight260.1358
Monoisotopic Molecular Weight260.029718526
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
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Physico-Chemical Properties - Experimental
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-MSInositol phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0005-9650000000-8feb65965bdf1456b458Spectrum
Predicted GC-MSInositol phosphate, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4r-2184339000-409fe8e34ab4403363dbSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2390000000-036684c0736cc37701a9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-2290000000-2692f0855292325fd753Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000w-9600000000-81c4994a2212052d4690Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4190000000-f8cff124acad5d21332fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9220000000-2153b6c9b35a97307acbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-5f386828ffd5102695f3Spectrum
NMRNot Available
ChemSpider ID10465039
ChEMBL IDNot Available
KEGG Compound IDC01177
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02985
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID1484840
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDInositol phosphate
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
Glycerophosphoinositol inositolphosphodiesterase GDPD2GDPD2Q9HCC8
MyotubularinMTM1Q13496
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference