Showing Compound Card for D-myo-Inositol 3,4-bisphosphate (CDB004974)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesenzymes (3) Show 4 proteinsXML
Record Information
Version1.0
Created at2020-04-17 18:56:13 UTC
Updated at2020-11-18 16:39:08 UTC
CannabisDB IDCDB004974
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameD-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. D-myo-Inositol 3,4-bisphosphate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
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 Weight340.12
Monoisotopic Molecular Weight339.996
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:

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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSD-myo-Inositol 3,4-bisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9332000000-8240ef1e1d222135238aSpectrum
Predicted GC-MSD-myo-Inositol 3,4-bisphosphate, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dj-7623359000-6fa30722f77bc0d30a53Spectrum
Predicted GC-MSD-myo-Inositol 3,4-bisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-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
Pathways
Pathways
Protein Targets
Enzymes
Protein NameGene NameLocusUniprot IDDetails
Inositol polyphosphate 1-phosphataseINPP12q32P49441 details
Type II inositol 3,4-bisphosphate 4-phosphataseINPP4B4q31.21O15327 details
Type I inositol 3,4-bisphosphate 4-phosphataseINPP4A2q11.2Q96PE3 details
TransportersNot Available
Metal Bindings
Protein NameGene NameLocusUniprot IDDetails
Inositol polyphosphate 1-phosphataseINPP12q32P49441 details
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0006235
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
References
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
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
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