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Record Information
Version1.0
Creation Date2016-07-13 19:42:19 UTC
Update Date2016-07-20 20:56:29 UTC
LmdbLMDB00098
Secondary Accession NumbersNone
Metabolite Identification
Common NameMyo-inositol 1-phosphate
DescriptionD-myo-Inositol 3-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. D-myo-Inositol 3-phosphate exists in all living species, ranging from bacteria to plants to humans. D-myo-Inositol 3-phosphate has been detected, but not quantified in, several different foods, such as chinese chives (Allium tuberosum), parsnips (Pastinaca sativa), mandarin orange (clementine, tangerine), durians (Durio zibethinus), and anatidaes (Anatidae). This could make D-myo-inositol 3-phosphate a potential biomarker for the consumption of these foods. D-myo-Inositol 3-phosphate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on D-myo-Inositol 3-phosphate.
Structure
Thumb
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
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot 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 FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (7 TMS)splash10-014i-1559000000-8a2b9550f104f28e0f7dSpectrum
GC-MSGC-MS Spectrum - GC-MS (7 TMS)splash10-014i-0149000000-db7a2abef248fd1db09bSpectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-014i-1559000000-8a2b9550f104f28e0f7dSpectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-014i-0149000000-db7a2abef248fd1db09bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9650000000-12db07845ff78aa5511dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positivesplash10-0a4i-2601259000-2775d0992be57f9b2782Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2390000000-872b3b8044fff0ad80a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-2290000000-122539b694f8b31100a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9700000000-bed069cf85feb1dc4ab8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4190000000-ea44c00eea91f419e692Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9220000000-d6c08f18832b9de73a53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-3c92a73868c327380526Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-05d6010bb4bbf2b0c228Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6s-9280000000-69bd06f4ab8866ad9db1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-9000000000-f3e6675946c65f8f8f07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-89fa9427c518aa95bbd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0190000000-fa4c1ecfe995d290a153Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9100000000-fc4055901243469636adSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Milk
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
MilkDetected but not QuantifiedNot ApplicableNot AvailableBovine details
DrugBank IDNot Available
HMDB IDHMDB0006814
FooDB IDFDB021907
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc ID1-L-MYO-INOSITOL-1-P
METLIN ID5223
PDB IDNot Available
Wikipedia LinkInositol phosphate
Chemspider ID17215924
ChEBI ID18169
PubChem Compound ID440194
Kegg Compound IDC04006
YMDB IDYMDB00714
ECMDB IDECMDB00213
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available