Record Information
Version1.0
Creation date2011-09-21 00:39:50 UTC
Update date2015-07-21 06:58:00 UTC
Primary IDFDB024095
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1D-Myo-inositol 3-phosphate
Description1D-myo-Inositol 3-phosphate is involved in the inositol phosphate metabolism and the phosphatidylinositol signaling systems. With regards to the inositol phosphate metabolism system, 1D-myo-Inositol 3-phosphate is created from D-myo-Inositol 3,4-bisphosphate by inositol polyphosphate-4-phosphatase (EC:3.1.3.66) and is converted to myo-Inositol by myo-inositol-1(or 4)-monophosphatase (EC:3.1.3.25). Within the phosphatidylinositol signaling system, 1D-myo-Inositol 3-phosphate is created from D-myo-Inositol 3,4-bisphosphate by inositol polyphosphate-4-phosphatase (EC:3.1.3.66) and is converted to myo-Inositol by myo-inositol-1(or 4)-monophosphatase (EC:3.1.3.25). [HMDB]
CAS Number2831-74-5
Structure
Thumb
Synonyms
SynonymSource
1D-Myo-inositol 3-phosphoric acidGenerator
1D-Myo-inositol 3-monophosphateHMDB
1l-Myo-inositol 1-phosphateHMDB
D-Myo-inositol 3-monophosphateHMDB
D-Myo-inositol 3-phosphateHMDB
Inositol 3-monophosphateHMDB
Inositol 3-phosphateHMDB
L-Myo-inositol 1-phosphateHMDB
Myo-inositol 3-monophosphateHMDB
Myo-inositol 3-phosphateHMDB
D-Myo-inositol-3-phosphateHMDB
Inositol 3-phosphate, (-)-isomerHMDB
Myoinositol 3-phosphateHMDB
1D-myo-Inositol 3-monophosphatehmdb
D-myo-Inositol 3-monophosphatehmdb
D-myo-Inositol 3-phosphatehmdb
Inositol 3-monoateHMDB
myo-Inositol 3-ateHMDB
myo-Inositol 3-monoateHMDB
myo-Inositol 3-monophosphatehmdb
myo-Inositol 3-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
Polarizability20.65 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H13O9P
IUPAC name{[(2S,3R,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-LXOASSSBSA-N
Isomeric SMILESOC1[C@H](O)[C@H](O)C(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 DescriptorsNot Available
Ontology
Disposition

Source:

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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9650000000-8feb65965bdf1456b458View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positivesplash10-0a4i-2293126000-549eada55b744fac8622View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-3290000000-43552f3f7fc8310bd494View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-2190000000-c67e077835114485af8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9500000000-f36378811541baf7cfefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4090000000-01afb15b24735a3a5165View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9110000000-02799b91b498522af46dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-b3dde662ddcb72b87b4eView in MoNA
ChemSpider ID389182
ChEMBL IDNot Available
KEGG Compound IDC04006
Pubchem Compound ID440194
Pubchem Substance IDNot Available
ChEBI ID18169
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06814
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID42948
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
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference