Showing Compound Card for 1D-Myo-inositol 1,3,4,6-tetrakisphosphate (CDB005202)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesenzymes (1) Show 2 proteinsXML
Record Information
Version1.0
Created at2020-04-17 19:19:34 UTC
Updated at2020-11-18 16:39:31 UTC
CannabisDB IDCDB005202
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1D-Myo-inositol 1,3,4,6-tetrakisphosphate
DescriptionD-myo-Inositol 1,3,4,6-tetrakisphosphate, also known as ins-1,3,4,6-P4, 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. A myo-inositol tetrakisphosphate having the phosphate groups placed at the 1-, 3-, 4- and 6-positions. D-myo-Inositol 1,3,4,6-tetrakisphosphate is an extremely strong acidic compound (based on its pKa). D-myo-Inositol 1,3,4,6-tetrakisphosphate exists in all eukaryotes, ranging from yeast to humans. 1D-Myo-inositol 1,3,4,6-tetrakisphosphate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1D-Myo-inositol 1,3,4,6-tetrakisphosphateChEBI
Inositol 1,3,4,6-tetrakisphosphateChEBI
Inositol-1,3,4,6-tetrakisphosphateChEBI
Inositol-1,3,4,6-tetraphosphateChEBI
Ins-1,3,4,6-P4ChEBI
Myo-inositol-1,3,4,6-tetrakisphosphateChEBI
1D-Myo-inositol 1,3,4,6-tetrakisphosphoric acidGenerator
Inositol 1,3,4,6-tetrakisphosphoric acidGenerator
Inositol-1,3,4,6-tetrakisphosphoric acidGenerator
Inositol-1,3,4,6-tetraphosphoric acidGenerator
Myo-inositol-1,3,4,6-tetrakisphosphoric acidGenerator
D-Myo-inositol 1,3,4,6-tetrakisphosphoric acidGenerator
D-Myo-inositol 1,3,4,5-tetrakis-*phosphate potassHMDB
D-Myo-inositol-1,3,4,5-tetrakisphosphate octapotassium saltHMDB
Inositol 1,3,4,6-tetrakis(phosphate)HMDB
Inositol 1,3,4,6-tetraphosphateHMDB
Ins(1,3,4,6)P4HMDB
D-Myo-inositol 1,3,4,6-tetraphosphateHMDB
D-myo-Inositol 1,3,4,6-tetrakisphosphateChEBI
D-myo-Inositol (1,3,4,6)-tetrakisphosphateHMDB
Chemical FormulaC6H16O18P4
Average Molecular Weight500.08
Monoisotopic Molecular Weight499.9287
IUPAC Name{[(1R,2s,3S,4S,5r,6R)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,2s,3S,4S,5r,6R)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid
CAS Registry Number110298-84-5
SMILES
O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
InChI Identifier
InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6+
InChI KeyZAWIXNGTTZTBKV-JMVOWJSSSA-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
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

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-0.45ALOGPS
logP-4.3ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)0.35ChemAxon
Physiological Charge-8ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area307.5 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity79.27 m³·mol⁻¹ChemAxon
Polarizability33.68 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-MS1D-Myo-inositol 1,3,4,6-tetrakisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9130200000-72a8edec18faf8e95f8eSpectrum
Predicted GC-MS1D-Myo-inositol 1,3,4,6-tetrakisphosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006t-8714394000-de66a4c41082c3293325Spectrum
Predicted GC-MS1D-Myo-inositol 1,3,4,6-tetrakisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3000490000-928166c23ec83db57e332016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-3001890000-c68d476bcc2e35c523ba2016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-6129000000-c6bd3f736cfac8d67b212016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-4000900000-4a9f3e003f338f4917532016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000300000-46dfa53774ee48631c2d2016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-d6c1739743ae930182a92016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000190000-0b94f644b1d50a849c1c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000490000-d8ea5bdd4162c42be27d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9100000000-08da9faffb9fd54b245e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-43744c672ffce8e5f0322021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0032-3000900000-57364afe1c2a5bb935e92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-6f311a985bc6bd348fa82021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
Enzymes
Protein NameGene NameLocusUniprot IDDetails
Inositol-tetrakisphosphate 1-kinaseITPK114q31Q13572 details
TransportersNot Available
Metal Bindings
Protein NameGene NameLocusUniprot IDDetails
Inositol-tetrakisphosphate 1-kinaseITPK114q31Q13572 details
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0001187
DrugBank IDDB04300
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022475
KNApSAcK IDNot Available
Chemspider ID17216082
KEGG Compound IDC04477
BioCyc IDCPD-505
BiGG ID43890
Wikipedia LinkNot Available
METLIN ID6066
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID16155
References
General ReferencesNot Available

Enzymes

Enzyme Details
1. Inositol-tetrakisphosphate 1-kinase
General function:
Involved in catalytic activity
Specific function:
Kinase that can phosphorylate various inositol polyphosphate such as Ins(3,4,5,6)P4 or Ins(1,3,4)P3. Phosphorylates Ins(3,4,5,6)P4 at position 1 to form Ins(1,3,4,5,6)P5. This reaction is thought to have regulatory importance, since Ins(3,4,5,6)P4 is an inhibitor of plasma membrane Ca(2+)-activated Cl(-) channels, while Ins(1,3,4,5,6)P5 is not. Also phosphorylates Ins(1,3,4)P3 on O-5 and O-6 to form Ins(1,3,4,6)P4, an essential molecule in the hexakisphosphate (InsP6) pathway. Also acts as an inositol polyphosphate phosphatase that dephosphorylate Ins(1,3,4,5)P4 and Ins(1,3,4,6)P4 to Ins(1,3,4)P3, and Ins(1,3,4,5,6)P5 to Ins(3,4,5,6)P4. May also act as an isomerase that interconverts the inositol tetrakisphosphate isomers Ins(1,3,4,5)P4 and Ins(1,3,4,6)P4 in the presence of ADP and magnesium. Probably acts as the rate-limiting enzyme of the InsP6 pathway. Modifies TNF-alpha-induced apoptosis by interfering with the activation of TNFRSF1A-associated death domain.
Gene Name:
ITPK1
Uniprot ID:
Q13572
Molecular weight:
45620.645