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Showing Compound 1D-Myo-inositol 3,4-bisphosphate (FDB023852)

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
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
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
Myo-inositol 1,2-bisphosphateMeSH
Inositol 1,2-bisphosphateMeSH
Inositol 3,4-diphosphateMeSH
D-myo-Inositol 3,4-bisphosphateChEBI
1D-myo-Inositol 3,4-bis(dihydrogen phosphate)HMDB
1D-myo-Inositol 3,4-diphosphateHMDB
D-myo-Inositol 3,4-diphosphateHMDB
Ins(3,4)P2HMDB
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
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 3,4-bisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9332000000-8240ef1e1d222135238aSpectrum
Predicted GC-MS1D-Myo-inositol 3,4-bisphosphate, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dj-7623359000-6fa30722f77bc0d30a53Spectrum
Predicted GC-MS1D-Myo-inositol 3,4-bisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1D-Myo-inositol 3,4-bisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2029000000-1195e7ce60913971906d2016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-2029000000-c3e0fac36289e655819f2016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000w-8920000000-3aa518a31c4e7bc4857c2016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-4009000000-40bb88d61d505ce292062016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9012000000-a144b2a1549f5a9a9b8a2016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-39772b52beaff83371d82016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-409ec2d369e3f269fc612021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002r-5019000000-a075f0feafe96011f40e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-bf2ab86f786e898fef122021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-0c0a6b1789da56429e472021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0009000000-2bca498d8c364bcc7d7a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9200000000-a1cf4bb6ded70dff41862021-09-24View Spectrum
NMRNot Available
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