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Showing Compound 1D-Myo-inositol 1,4-bisphosphate (FDB022343)

Record Information
Version1.0
Creation date2011-09-21 00:12:29 UTC
Update date2018-05-28 18:32:40 UTC
Primary IDFDB022343
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1D-Myo-inositol 1,4-bisphosphate
DescriptionD-myo-Inositol 1,4-bisphosphate, also known as inositol 1,4-bisphosphoric 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 1,4-bisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). D-myo-Inositol 1,4-bisphosphate exists in all eukaryotes, ranging from yeast to humans.
CAS Number47055-78-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
D-MYO-inositol-1,4-bisphosphATEChEBI
Inositol 1,4-bisphosphateChEBI
Myo-inositol 1,4-bisphosphateChEBI
D-MYO-inositol-1,4-bisphosphoric acidGenerator
Inositol 1,4-bisphosphoric acidGenerator
Myo-inositol 1,4-bisphosphoric acidGenerator
D-Myo-inositol 1,4-bisphosphoric acidGenerator
1D-Myo-inositol 1,4-bisphosphoric acidHMDB
D-myo-Inositol 1,4-bisphosphateChEBI
1D-myo-Inositol 1,4-bisateChEBI
1D-myo-Inositol 1,4-bisic acidGenerator
1D-Myo-inositol 1,4-bisphosphatehmdb
1D-Myo-inositol 1,4-bisphosphic acidhmdb
D-myo-Inositol 1,4-bisateChEBI
D-myo-Inositol 1,4-bisic acidGenerator
D-myo-inositol 1,4-bisphosphatehmdb
D-myo-INOSITOL-1,4-bisATEChEBI
D-myo-INOSITOL-1,4-bisic acidGenerator
Inositol 1,4-bisateChEBI
Inositol 1,4-bisic acidGenerator
inositol 1,4-bisphosphatehmdb
myo-Inositol 1,4-bisateChEBI
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myo-inositol 1,4-bisphosphatehmdb
Predicted Properties
PropertyValueSource
Water Solubility24.4 g/LALOGPS
logP-1.3ALOGPS
logP-4ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)0.86ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area214.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.52 m³·mol⁻¹ChemAxon
Polarizability25.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H14O12P2
IUPAC name{[(1R,2R,3R,4R,5R,6S)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
InChI IdentifierInChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5+,6+/m1/s1
InChI KeyPELZSPZCXGTUMR-RTPHHQFDSA-N
Isomeric SMILESO[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O
Average Molecular Weight340.1157
Monoisotopic Molecular Weight339.996048936
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

Industrial application:

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-MS1D-Myo-inositol 1,4-bisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9321000000-9f623a36e7cbbf411892Spectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dj-9163026000-1848e4d3af73c15a6fe2Spectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_2_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_2_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_2_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_2_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_2_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_2_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_2_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 1,4-bisphosphate, TMS_2_15, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2039000000-30867310a54aeefc9f072016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2029000000-09a80b30252576945f032016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-8920000000-da85c9dd4243595988cc2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-4009000000-0bfc6eac93cb1d6f51502016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9012000000-52b4d66a2cc414f3c15f2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-188d2aa04460c53bd1202016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-409ec2d369e3f269fc612021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004r-9008000000-6a58e24bfb6d7b7533d32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-f53a8156649b945c2aee2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-0c0a6b1789da56429e472021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0029000000-7b521123b7ad2af2e51c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9100000000-1e618537818490a76e762021-09-23View Spectrum
NMRNot Available
ChemSpider ID17216032
ChEMBL IDNot Available
KEGG Compound IDC01220
Pubchem Compound ID805
Pubchem Substance IDNot Available
ChEBI ID17816
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00968
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID37109
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
Glycophorin-BGYPBP06028
Phosphatidylinositol 4,5-bisphosphate 5-phosphatase AINPP5JQ15735
Inositol polyphosphate 5-phosphatase KINPP5KQ9BT40
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2INPPL1O15357
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