Showing metabocard for 1D-Myo-inositol 3,4-bisphosphate (BMDB0006235)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
Record Information
Version1.0
Creation Date2016-09-30 23:20:42 UTC
Update Date2020-05-21 16:28:57 UTC
BMDB IDBMDB0006235
Secondary Accession Numbers
  • BMDB06235
Metabolite Identification
Common Name1D-Myo-inositol 3,4-bisphosphate
Description1D-Myo-1d-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. 1D-Myo-1d-myo-inositol 3,4-bisphosphate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1D-Myo-1d-myo-inositol 3,4-bisphosphate exists in all eukaryotes, ranging from yeast to humans. 1D-Myo-1d-myo-inositol 3,4-bisphosphate participates in a number of enzymatic reactions, within cattle. In particular, 1D-Myo-1d-myo-inositol 3,4-bisphosphate can be biosynthesized from inositol 1,3,4-trisphosphate through the action of the enzyme inositol polyphosphate 1-phosphatase. Furthermore, 1D-Myo-1d-myo-inositol 3,4-bisphosphate can be converted into 1D-myo-inositol 3-phosphate through its interaction with the enzyme type i 1d-myo-inositol 3,4-bisphosphate 4-phosphatase. Furthermore, 1D-Myo-1d-myo-inositol 3,4-bisphosphate can be converted into 1D-myo-inositol 3-phosphate through the action of the enzyme type i 1d-myo-inositol 3,4-bisphosphate 4-phosphatase. Finally, 1D-Myo-1d-myo-inositol 3,4-bisphosphate can be biosynthesized from 1D-myo-inositol 1,3,4,6-tetrakisphosphate; which is catalyzed by the enzyme inositol polyphosphate 1-phosphatase. In cattle, 111d-myo-1d-myo-inositol 3,4-bisphosphate is involved in a couple of metabolic pathways, which include the inositol phosphate metabolism pathway and the inositol metabolism pathway.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
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
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
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
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
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9332000000-8240ef1e1d222135238aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-03dj-7623359000-6fa30722f77bc0d30a53View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2029000000-1195e7ce60913971906dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-2029000000-c3e0fac36289e655819fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000w-8920000000-3aa518a31c4e7bc4857cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-4009000000-40bb88d61d505ce29206View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9012000000-a144b2a1549f5a9a9b8aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-39772b52beaff83371d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-409ec2d369e3f269fc61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002r-5019000000-a075f0feafe96011f40eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-bf2ab86f786e898fef12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-0c0a6b1789da56429e47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0009000000-2bca498d8c364bcc7d7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9200000000-a1cf4bb6ded70dff4186View in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006235
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Inositol polyphosphate 1-phosphatase
General function:
Inorganic ion transport and metabolism
Specific function:
Not Available
Gene Name:
INPP1
Uniprot ID:
P21327
Molecular weight:
43965.0
Reactions
1D-Myo-inositol 1,3,4,6-tetrakisphosphate + Water → 1D-Myo-inositol 3,4-bisphosphate + Pyrophosphatedetails
Inositol 1,3,4-trisphosphate + Water → 1D-Myo-inositol 3,4-bisphosphate + Hydrogen phosphatedetails
Enzyme Details
2. Inositol polyphosphate-4-phosphatase type I A
General function:
Not Available
Specific function:
Not Available
Gene Name:
INPP4A
Uniprot ID:
E1B820
Molecular weight:
108861.0
Reactions
1D-Myo-inositol 3,4-bisphosphate + Water → Myo-inositol 1-phosphate + Hydrogen phosphatedetails