Record Information
Version1.0
Creation date2011-09-21 00:04:57 UTC
Update date2019-11-26 03:21:00 UTC
Primary IDFDB021907
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMyo-inositol 1-phosphate
DescriptionMyo-inositol 1-phosphate is a metabolite of the Inositol phosphate metabolism and the Phosphatidylinositol signaling system. Inositol phosphatases [EC:3.1.3.25] play a crucial role in the phosphatidylinositol signaling pathway; in brain, the expression is substantially higher in the subcortical regions, most prominently in the caudate. The phosphatidylinositol pathway is thought to be modified by lithium, a commonly prescribed medication in treating bipolar disorder. (OMIM 605922) [HMDB]
CAS Number573-35-3
Structure
Thumb
Synonyms
SynonymSource
1D-Myo-inositol 3-monophosphateChEBI
1l-Myo-inositol 1-phosphateChEBI
D-Myo-inositol 3-monophosphateChEBI
Inositol 3-phosphateChEBI
L-Myo-inositol 1-phosphateChEBI
Myoinositol 3-phosphateChEBI
Myo-inositol 3-phosphateKegg
Myo-inositol 3-monophosphateKegg
Inositol 3-monophosphateKegg
1D-Myo-inositol 3-monophosphoric acidGenerator
1l-Myo-inositol 1-phosphoric acidGenerator
D-Myo-inositol 3-monophosphoric acidGenerator
Inositol 3-phosphoric acidGenerator
L-Myo-inositol 1-phosphoric acidGenerator
Myoinositol 3-phosphoric acidGenerator
Myo-inositol 3-phosphoric acidGenerator
Myo-inositol 3-monophosphoric acidGenerator
Inositol 3-monophosphoric acidGenerator
D-Myo-inositol 3-phosphoric acidGenerator
Myo-inositol 1-phosphoric acidHMDB
1-(Dihydrogen phosphate) DL-myo-inositolHMDB
1-(Dihydrogen phosphate) myo-inositolHMDB
DL-Myo-inositol 1-phosphateHMDB
Myo-inositol 1-monophosphateHMDB
Myo-inositol-1-phosphateHMDB
Myoinositol 1-phosphateHMDB
1D-Myo-inositol 1-phosphoric acidHMDB
D-myo-Inositol 3-phosphateChEBI
1-(Dihydrogen ate) DL-myo-inositolHMDB
1-(Dihydrogen ate) myo-inositolHMDB
1-(dihydrogen phosphate) DL-myo-Inositolhmdb
1-(dihydrogen phosphate) myo-Inositolhmdb
1D-myo-Inositol 3-ateChEBI
1D-myo-Inositol 3-ic acidGenerator
1D-myo-Inositol 3-monoateChEBI
1D-myo-Inositol 3-monoic acidGenerator
1L-myo-Inositol 1-ateChEBI
1L-myo-Inositol 1-ic acidGenerator
D-myo-Inositol 3-ateChEBI
D-myo-Inositol 3-ic acidGenerator
D-myo-Inositol 3-monoateChEBI
D-myo-Inositol 3-monoic acidGenerator
DL-myo-Inositol 1-ateHMDB
DL-myo-Inositol 1-phosphatehmdb
Inositol 3-ateChEBI
Inositol 3-ic acidGenerator
L-myo-Inositol 1-ateChEBI
L-myo-Inositol 1-ic acidGenerator
myo-Inositol 1-ateHMDB
myo-Inositol 1-monoateHMDB
myo-Inositol 1-monophosphatehmdb
myo-Inositol 1-phosphatehmdb
myo-Inositol-1-ateHMDB
myo-Inositol-1-phosphatehmdb
Myoinositol 1-ateHMDB
Myoinositol 1-phosphic acidhmdb
Myoinositol 3-ateChEBI
Myoinositol 3-ic acidGenerator
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
Polarizability20.63 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H13O9P
IUPAC name{[(1R,2S,3R,4R,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-PTQMNWPWSA-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:

Role

Biological role:

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
GC-MSMyo-inositol 1-phosphate, 7 TMS, GC-MS Spectrumsplash10-014i-1559000000-8a2b9550f104f28e0f7dSpectrum
GC-MSMyo-inositol 1-phosphate, 7 TMS, GC-MS Spectrumsplash10-014i-0149000000-db7a2abef248fd1db09bSpectrum
GC-MSMyo-inositol 1-phosphate, non-derivatized, GC-MS Spectrumsplash10-014i-1559000000-8a2b9550f104f28e0f7dSpectrum
GC-MSMyo-inositol 1-phosphate, non-derivatized, GC-MS Spectrumsplash10-014i-0149000000-db7a2abef248fd1db09bSpectrum
Predicted GC-MSMyo-inositol 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0005-9650000000-12db07845ff78aa5511dSpectrum
Predicted GC-MSMyo-inositol 1-phosphate, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-2601259000-2775d0992be57f9b2782Spectrum
Predicted GC-MSMyo-inositol 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2390000000-872b3b8044fff0ad80a9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-2290000000-122539b694f8b31100a9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9700000000-bed069cf85feb1dc4ab8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4190000000-ea44c00eea91f419e692Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9220000000-d6c08f18832b9de73a53Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-3c92a73868c327380526Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-05d6010bb4bbf2b0c228Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6s-9280000000-69bd06f4ab8866ad9db1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-9000000000-f3e6675946c65f8f8f07Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-89fa9427c518aa95bbd0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0190000000-fa4c1ecfe995d290a153Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9100000000-fc4055901243469636adSpectrum
NMRNot Available
ChemSpider ID17215924
ChEMBL IDNot Available
KEGG Compound IDC04006
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00213
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
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
Enzymes
NameGene NameUniProt ID
Type II inositol 3,4-bisphosphate 4-phosphataseINPP4BO15327
Type I inositol 3,4-bisphosphate 4-phosphataseINPP4AQ96PE3
Pathways
NameSMPDB LinkKEGG Link
Inositol MetabolismSMP00011 map00562
Inositol Phosphate MetabolismSMP00462 map00562
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference