Showing metabocard for Myo-inositol 1-phosphate (BMDB0000213)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
Record Information
Version1.0
Creation Date2016-09-30 22:26:49 UTC
Update Date2020-05-21 16:28:57 UTC
BMDB IDBMDB0000213
Secondary Accession Numbers
  • BMDB00213
Metabolite Identification
Common NameMyo-inositol 1-phosphate
Description1D-Myo-inositol 1-phosphate, also known as inositol 3-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. 1D-Myo-inositol 1-phosphate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1D-Myo-inositol 1-phosphate exists in all living species, ranging from bacteria to humans.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC6H13O9P
Average Molecular Weight260.1358
Monoisotopic Molecular Weight260.029718526
IUPAC Name{[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid
Traditional Namemyo-inositol 1-phosphate
CAS Registry Number573-35-3
SMILES
O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=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
Chemical Taxonomy
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
StatusDetected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point195 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility333.0 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (7 TMS)splash10-014i-1559000000-8a2b9550f104f28e0f7dView in MoNA
GC-MSGC-MS Spectrum - GC-MS (7 TMS)splash10-014i-0149000000-db7a2abef248fd1db09bView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-014i-1559000000-8a2b9550f104f28e0f7dView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-014i-0149000000-db7a2abef248fd1db09bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9650000000-12db07845ff78aa5511dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positivesplash10-0a4i-2601259000-2775d0992be57f9b2782View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2390000000-872b3b8044fff0ad80a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-2290000000-122539b694f8b31100a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9700000000-bed069cf85feb1dc4ab8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4190000000-ea44c00eea91f419e692View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9220000000-d6c08f18832b9de73a53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-3c92a73868c327380526View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-05d6010bb4bbf2b0c228View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6s-9280000000-69bd06f4ab8866ad9db1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-9000000000-f3e6675946c65f8f8f07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-89fa9427c518aa95bbd0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0190000000-fa4c1ecfe995d290a153View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9100000000-fc4055901243469636adView in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
  • Milk
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
PlacentaExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0006814
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021907
KNApSAcK IDNot Available
Chemspider ID17215924
KEGG Compound IDC04006
BioCyc ID1-L-MYO-INOSITOL-1-P
BiGG IDNot Available
Wikipedia LinkInositol phosphate
METLIN ID5223
PubChem Compound440194
PDB IDNot Available
ChEBI ID18169
References
Synthesis ReferenceKlyashchitskii, B. A.; Pimenova, V. V.; Shvets, V. I.; Sokolov, S. D.; Preobrazhenskii, N. A. Total synthesis of sn-myoinositol 1-phosphate. Zhurnal Obshchei Khimii (1969), 39(10), 2373.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. [PubMed:23438684 ]

Enzymes

Enzyme Details
1. Inositol monophosphatase 1
General function:
Carbohydrate transport and metabolism
Specific function:
Responsible for the provision of inositol required for synthesis of phosphatidylinositol and polyphosphoinositides and has been implicated as the pharmacological target for lithium action in brain. Has broad substrate specificity and can use myo-inositol monophosphates, myo-inositol 1,3-diphosphate, myo-inositol 1,4-diphosphate, scyllo-inositol-phosphate, glucose-1-phosphate, glucose-6-phosphate, fructose-1-phosphate, beta-glycerophosphate, and 2'-AMP as substrates (By similarity). Is equally active with myo-inositol monophosphate and D-galactose 1-phosphate.
Gene Name:
IMPA1
Uniprot ID:
P20456
Molecular weight:
30056.0
Reactions
Myo-inositol 1-phosphate + Water → Myoinositol + Hydrogen phosphatedetails
Enzyme Details
2. Inositol-3-phosphate synthase 1
General function:
Lipid transport and metabolism
Specific function:
Key enzyme in myo-inositol biosynthesis pathway that catalyzes the conversion of glucose 6-phosphate to 1-myo-inositol 1-phosphate in a NAD-dependent manner. Rate-limiting enzyme in the synthesis of all inositol-containing compounds (By similarity).
Gene Name:
ISYNA1
Uniprot ID:
Q2NL29
Molecular weight:
60761.0
Reactions
Glucose 6-phosphate → Myo-inositol 1-phosphatedetails
Enzyme Details
3. Inositol polyphosphate-4-phosphatase type I A
General function:
Not Available
Specific function:
Not Available
Gene Name:
INPP4A
Uniprot ID:
E1B820
Molecular weight:
108861.0
Reactions
1D-Myo-inositol 3,4-bisphosphate + Water → Myo-inositol 1-phosphate + Hydrogen phosphatedetails