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Showing Compound D-Myo-inositol 4-phosphate (FDB022548)

Record Information
Version1.0
Creation date2011-09-21 00:15:42 UTC
Update date2015-07-21 06:57:15 UTC
Primary IDFDB022548
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-Myo-inositol 4-phosphate
DescriptionD-myo-Inositol 4-phosphate, also known as inositol 4-phosphoric acid, 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. D-myo-Inositol 4-phosphate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make D-myo-inositol 4-phosphate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on D-myo-Inositol 4-phosphate.
CAS Number46495-39-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1D-Myo-inositol 4-monophosphateChEBI
1D-Myo-inositol 4-phosphateKegg
Inositol 4-phosphateKegg
1D-Myo-inositol 4-monophosphoric acidGenerator
1D-Myo-inositol 4-phosphoric acidGenerator
Inositol 4-phosphoric acidGenerator
D-Myo-inositol 4-phosphoric acidGenerator
D-myo-Inositol-4-phosphateHMDB
D-Myoinositol 4-phosphateHMDB
myo-Inositol 4-phosphateHMDB
D-myo-Inositol 4-monophosphateHMDB
D-myo-Inositol 4-phosphateHMDB
Inositol 4-monophosphateHMDB
1D-myo-Inositol 4-ateChEBI
1D-myo-Inositol 4-ic acidGenerator
1D-myo-Inositol 4-monoateChEBI
1D-myo-Inositol 4-monoic acidGenerator
1D-myo-inositol 4-monophosphatehmdb
1D-myo-inositol 4-phosphatehmdb
D-myo-Inositol 4-ateChEBI
D-myo-Inositol 4-ic acidGenerator
D-myo-Inositol-4-ateHMDB
D-myo-inositol-4-phosphatehmdb
D-Myoinositol 4-ateHMDB
D-Myoinositol 4-phosphic acidhmdb
Inositol 4-ateHMDB
inositol 4-phosphatehmdb
myo-Inositol 4-ateHMDB
myo-inositol 4-phosphatehmdb
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
Polarizability20.56 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H13O9P
IUPAC name{[(1S,2R,3S,4S,5S,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-/m0/s1
InChI KeyINAPMGSXUVUWAF-CNWJWELYSA-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

Biological location:

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 4-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0005-9650000000-12db07845ff78aa5511dSpectrum
Predicted GC-MSD-Myo-inositol 4-phosphate, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-2611259000-774915a3f6fc15006373Spectrum
Predicted GC-MSD-Myo-inositol 4-phosphate, TBDMS_5_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-Myo-inositol 4-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-Myo-inositol 4-phosphate, "D-myo-Inositol 4-phosphate,5TBDMS,#5" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2390000000-036684c0736cc37701a92016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-2290000000-2692f0855292325fd7532016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000w-9600000000-81c4994a2212052d46902016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4190000000-f8cff124acad5d21332f2016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9220000000-2153b6c9b35a97307acb2016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-5f386828ffd5102695f32016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-05d6010bb4bbf2b0c2282021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6s-9280000000-69bd06f4ab8866ad9db12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-9000000000-f3e6675946c65f8f8f072021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-89fa9427c518aa95bbd02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0190000000-fa4c1ecfe995d290a1532021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9100000000-fc4055901243469636ad2021-09-24View Spectrum
NMRNot Available
ChemSpider ID17216102
ChEMBL IDNot Available
KEGG Compound IDC03546
Pubchem Compound ID440043
Pubchem Substance IDNot Available
ChEBI ID18384
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01313
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID42060
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
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