Record Information
Version1.0
Creation date2011-09-21 00:35:48 UTC
Update date2020-09-17 15:39:20 UTC
Primary IDFDB023852
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1D-Myo-inositol 3,4-bisphosphate
DescriptionD-myo-Inositol 3,4-bisphosphate, also known as inositol 3,4-bisphosphoric acid or ins(3,4)P2, 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 3,4-bisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). D-myo-Inositol 3,4-bisphosphate exists in all eukaryotes, ranging from yeast to humans.
CAS Number69256-53-7
Structure
Thumb
Synonyms
SynonymSource
Inositol 3,4-bisphosphateChEBI
1D-Myo-inositol 3,4-bisphosphateKegg
Inositol 3,4-bisphosphoric acidGenerator
1D-Myo-inositol 3,4-bisphosphoric acidGenerator
D-Myo-inositol 3,4-bisphosphoric acidGenerator
1D-Myo-inositol 3,4-bis(dihydrogen phosphate)HMDB
Inositol 1,2-bisphosphateHMDB
Inositol 3,4-diphosphateHMDB
Myo-inositol 1,2-bisphosphateHMDB
1D-Myo-inositol 3,4-diphosphateHMDB
D-Myo-inositol 3,4-diphosphateHMDB
Ins(3,4)P2HMDB
D-myo-Inositol 3,4-bisphosphateChEBI
1D-myo-Inositol 3,4-bis(dihydrogen ate)HMDB
1D-myo-inositol 3,4-bis(dihydrogen phosphate)hmdb
1D-myo-Inositol 3,4-bisateChEBI
1D-myo-Inositol 3,4-bisic acidGenerator
D-myo-Inositol 3,4-bisateChEBI
D-myo-Inositol 3,4-bisic acidGenerator
Inositol 3,4-bisateChEBI
Inositol 3,4-bisic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility23.7 g/LALOGPS
logP-1.3ALOGPS
logP-4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)0.66ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area214.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.52 m³·mol⁻¹ChemAxon
Polarizability25.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H14O12P2
IUPAC name{[(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
InChI IdentifierInChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1
InChI KeyMCKAJXMRULSUKI-CNWJWELYSA-N
Isomeric SMILESO[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O
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:

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 KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9332000000-8240ef1e1d222135238aJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-03dj-7623359000-6fa30722f77bc0d30a53JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2029000000-1195e7ce60913971906dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-2029000000-c3e0fac36289e655819fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000w-8920000000-3aa518a31c4e7bc4857cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-4009000000-40bb88d61d505ce29206JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9012000000-a144b2a1549f5a9a9b8aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-39772b52beaff83371d8JSpectraViewer
ChemSpider ID389196
ChEMBL IDNot Available
KEGG Compound IDC04063
Pubchem Compound ID440211
Pubchem Substance IDNot Available
ChEBI ID28858
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06235
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID43066
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