You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version3.6
Creation Date2007-05-22 18:41:52 UTC
Update Date2017-03-02 21:28:07 UTC
HMDB IDHMDB06235
Secondary Accession NumbersNone
Metabolite Identification
Common Name1D-Myo-inositol 3,4-bisphosphate
Description1D-myo-Inositol 3,4-bisphosphate is an intermediate in inositol phosphate metabolism. 1D-myo-Inositol 3,4-bisphosphate is converted from 1D-myo-inositol-3-phosphate via inositol polyphosphate-4-phosphatase [EC:3.1.3.66].
Structure
Thumb
Synonyms
ValueSource
D-myo-Inositol 3,4-bisphosphateChEBI
Inositol 3,4-bisphosphateChEBI
D-myo-Inositol 3,4-bisphosphoric acidGenerator
1D-myo-Inositol 3,4-bisphosphoric acidGenerator
Inositol 3,4-bisphosphoric acidGenerator
1D-myo-Inositol 3,4-bis(dihydrogen phosphate)HMDB
Inositol 1,2-bisphosphateMeSH
Inositol 3,4-diphosphateMeSH
myo-Inositol 1,2-bisphosphateMeSH
Chemical FormulaC6H14O12P2
Average Molecular Weight340.1157
Monoisotopic Molecular Weight339.996048936
IUPAC Name{[(1S,2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1S,2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
CAS Registry Number103597-56-4
SMILES
O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O
InChI Identifier
InChI=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
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility23.7 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.52 m3·mol-1ChemAxon
Polarizability25.03 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid LocationsNot Available
Tissue LocationNot Available
Pathways
NameSMPDB LinkKEGG Link
Inositol MetabolismSMP00011map00562
Inositol Phosphate MetabolismSMP00462map00562
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB023852
KNApSAcK IDNot Available
Chemspider ID389196
KEGG Compound IDC04063
BioCyc IDD-MYO-INOSITOL-34-BISPHOSPHATE
BiGG ID43066
Wikipedia LinkNot Available
NuGOwiki LinkHMDB06235
Metagene LinkHMDB06235
METLIN IDNot Available
PubChem Compound440211
PDB IDNot Available
ChEBI ID28858
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

General function:
Involved in inositol or phosphatidylinositol phosphatase activity
Specific function:
Not Available
Gene Name:
INPP1
Uniprot ID:
P49441
Molecular weight:
43997.62
Reactions
Inositol 1,3,4-trisphosphate + Water → 1D-Myo-inositol 3,4-bisphosphate + Phosphoric aciddetails
General function:
Involved in phosphatidyl-inositol-4,5-bisphosphate 4-ph
Specific function:
Catalyzes the hydrolysis of the 4-position phosphate of phosphatidylinositol 3,4-bisphosphate, inositol 1,3,4-trisphosphate and inositol 1,4-bisphosphate.
Gene Name:
INPP4B
Uniprot ID:
O15327
Molecular weight:
104737.105
Reactions
1D-Myo-inositol 3,4-bisphosphate + Water → Myo-inositol 1-phosphate + Phosphoric aciddetails
General function:
Involved in phosphatidyl-inositol-4,5-bisphosphate 4-ph
Specific function:
Catalyzes the hydrolysis of the 4-position phosphate of phosphatidylinositol 3,4-bisphosphate, inositol 1,3,4-trisphosphate and inositol 3,4-bisphosphate.
Gene Name:
INPP4A
Uniprot ID:
Q96PE3
Molecular weight:
109954.68
Reactions
1D-Myo-inositol 3,4-bisphosphate + Water → Myo-inositol 1-phosphate + Phosphoric aciddetails