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Showing metabocard for D-myo-Inositol 3,4-bisphosphate (HMDB0006235)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2007-05-22 18:41:52 UTC
Update Date2020-02-26 21:26:16 UTC
HMDB IDHMDB0006235
Secondary Accession Numbers
  • HMDB06235
Metabolite Identification
Common NameD-myo-Inositol 3,4-bisphosphate
DescriptionD-myo-Inositol 3,4-bisphosphate 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). In humans, D-myo-inositol 3,4-bisphosphate participates in a number of enzymatic reactions. In particular, D-myo-inositol 3,4-bisphosphate can be biosynthesized from inositol 1,3,4-trisphosphate through the action of the enzyme inositol polyphosphate 1-phosphatase. D-myo-Inositol 3,4-bisphosphate is an intermediate in inositol phosphate metabolism. D-myo-Inositol 3,4-bisphosphate is converted from D-myo-inositol-3-phosphate via inositol polyphosphate-4-phosphatase (EC 3.1.3.66).
Structure
Data?1582752376
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
D-Myo-inositol 3,4-bisphosphateChEBI
Inositol 3,4-bisphosphateChEBI
D-Myo-inositol 3,4-bisphosphoric acidGenerator
Inositol 3,4-bisphosphoric acidGenerator
1D-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-bisphosphateHMDB
1D-myo-Inositol 3,4-diphosphateHMDB
D-myo-Inositol 3,4-diphosphateHMDB
Ins(3,4)P2HMDB
Chemical FormulaC6H14O12P2
Average Molecular Weight340.1157
Monoisotopic Molecular Weight339.996048936
IUPAC Name{[(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
CAS Registry Number69256-53-7
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
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

Source:

Biological location:

Process

Naturally occurring process:

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 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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9332000000-8240ef1e1d222135238aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-03dj-7623359000-6fa30722f77bc0d30a53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2029000000-1195e7ce60913971906dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-2029000000-c3e0fac36289e655819fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000w-8920000000-3aa518a31c4e7bc4857cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-4009000000-40bb88d61d505ce29206Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9012000000-a144b2a1549f5a9a9b8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-39772b52beaff83371d8Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023852
KNApSAcK IDNot Available
Chemspider ID389196
KEGG Compound IDC04063
BioCyc IDD-MYO-INOSITOL-34-BISPHOSPHATE
BiGG ID43066
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440211
PDB IDNot Available
ChEBI ID28858
Food Biomarker OntologyNot Available
VMH IDMI34P
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Inositol polyphosphate 1-phosphatase
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 → D-myo-Inositol 3,4-bisphosphate + Phosphatedetails
Enzyme Details
2. Type II inositol 3,4-bisphosphate 4-phosphatase
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
D-myo-Inositol 3,4-bisphosphate + Water → myo-Inositol 1-phosphate + Phosphatedetails
Enzyme Details
3. Type I inositol 3,4-bisphosphate 4-phosphatase
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
D-myo-Inositol 3,4-bisphosphate + Water → myo-Inositol 1-phosphate + Phosphatedetails