Showing metabocard for Myo-inositol hexakisphosphate (BMDB0003502)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (4) Show 4 proteinsXML
Record Information
Version1.0
Creation Date2016-09-30 23:04:58 UTC
Update Date2020-05-21 16:29:05 UTC
BMDB IDBMDB0003502
Secondary Accession Numbers
  • BMDB03502
Metabolite Identification
Common NameMyo-inositol hexakisphosphate
DescriptionMyo-myo-inositol hexakisphosphate, also known as sodium myo-myo-inositol hexakisphosphate or myo-myo-inositol hexakisphosphate, 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. Myo-myo-inositol hexakisphosphate exists as a solid, possibly soluble (in water), and an extremely strong acidic compound (based on its pKa) molecule. Myo-myo-inositol hexakisphosphate exists in all living species, ranging from bacteria to humans. Myo-myo-inositol hexakisphosphate participates in a number of enzymatic reactions, within cattle. In particular, Myo-myo-inositol hexakisphosphate can be biosynthesized from inositol 1,3,4,5,6-pentakisphosphate; which is mediated by the enzyme inositol-pentakisphosphate 2-kinase. In addition, Myo-myo-inositol hexakisphosphate can be biosynthesized from 5-diphosphoinositol pentakisphosphate; which is mediated by the enzyme diphosphoinositol polyphosphate phosphohydrolase 1. In cattle, myo-myo-inositol hexakisphosphate is involved in a couple of metabolic pathways, which include the inositol metabolism pathway and the inositol phosphate metabolism pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1D-Myo-inositol 1,2,3,4,5,6-hexakisphosphateChEBI
1D-Myo-inositol hexakisphosphateChEBI
Acide fytiqueChEBI
Acido fiticoChEBI
Acidum fyticumChEBI
D-Myo-inositol 1,2,3,4,5,6-hexakisphosphateChEBI
InosithexaphosphorsaeureChEBI
Myo-inositol 1,2,3,4,5,6-hexakisphosphateChEBI
PhytateChEBI
Phytic acidChEBI
PhytineChEBI
Saeure des phytinsChEBI
Inositol 1,2,3,4,5,6-hexakisphosphateKegg
1D-Myo-inositol 1,2,3,4,5,6-hexakisphosphoric acidGenerator
1D-Myo-inositol hexakisphosphoric acidGenerator
D-Myo-inositol 1,2,3,4,5,6-hexakisphosphoric acidGenerator
Myo-inositol 1,2,3,4,5,6-hexakisphosphoric acidGenerator
Inositol 1,2,3,4,5,6-hexakisphosphoric acidGenerator
Myo-inositol hexakisphosphoric acidGenerator
Inositol hexakis(phosphate)HMDB
Inositol hexaphosphateHMDB
Meso-inositol hexaphosphateHMDB
Myo-inositol hexakis(phosphate)HMDB
Myo-inositol hexaphosphateHMDB
IP6HMDB
InsP6HMDB
myo-Inositol hexakisphosphateHMDB
Chemical FormulaC6H18O24P6
Average Molecular Weight660.0353
Monoisotopic Molecular Weight659.861370576
IUPAC Name{[(1s,2R,3R,4r,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1s,2R,3R,4r,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxyphosphonic acid
CAS Registry Number83-86-3
SMILES
OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
InChI Identifier
InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
InChI KeyIMQLKJBTEOYOSI-GPIVLXJGSA-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
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • 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
  • Nucleus
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.11ALOGPS
logP-4.5ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)0.14ChemAxon
Physiological Charge-12ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area400.56 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity101.01 m³·mol⁻¹ChemAxon
Polarizability42.6 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Nucleus
Biospecimen Locations
  • Liver
  • Pancreas
  • Prostate Tissue
  • Spleen
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
PancreasExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Prostate TissueExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
SpleenExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0003502
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000374
KNApSAcK IDNot Available
Chemspider ID16735966
KEGG Compound IDC01204
BioCyc IDMI-HEXAKISPHOSPHATE
BiGG IDNot Available
Wikipedia LinkPhytic_acid
METLIN IDNot Available
PubChem Compound890
PDB IDI6P
ChEBI ID17401
References
Synthesis ReferenceMitsuhashi Naoto; Ohnishi Miwa; Sekiguchi Yoko; Kwon Yong-Uk; Chang Young-Tae; Chung Sung-Kee; Inoue Yoshinori; Reid Robert J; Yagisawa Hitoshi; Mimura Tetsuro Phytic acid synthesis and vacuolar accumulation in suspension-cultured cells of Catharanthus roseus induced by high concentration of inorganic phosphate and cations. Plant physiology (2005), 138(3), 1607-14.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Diphosphoinositol polyphosphate phosphohydrolase 1
General function:
Replication, recombination and repair
Specific function:
Cleaves a beta-phosphate from the diphosphate groups in PP-InsP5 (diphosphoinositol pentakisphosphate) and [PP]2-InsP4 (bisdiphosphoinositol tetrakisphosphate), suggesting that it may play a role in signal transduction. InsP6 (inositol hexakisphosphate) is not a substrate. Also able to catalyze the hydrolysis of dinucleoside oligophosphates, with Ap6A and Ap5A being the preferred substrates. The major reaction products are ADP and p4a from Ap6A and ADP and ATP from Ap5A. Also able to hydrolyze 5-phosphoribose 1-diphosphate (By similarity).
Gene Name:
NUDT3
Uniprot ID:
A2VE79
Molecular weight:
19362.0
Reactions
5-Diphosphoinositol pentakisphosphate + Water → Myo-inositol hexakisphosphate + Hydrogen phosphatedetails
Enzyme Details
2. Inositol-pentakisphosphate 2-kinase
General function:
Not Available
Specific function:
Phosphorylates Ins(1,3,4,5,6)P5 at position 2 to form Ins(1,2,3,4,5,6)P6 (InsP6 or phytate).
Gene Name:
IPPK
Uniprot ID:
E1BGX9
Molecular weight:
56106.0
Reactions
Inositol 1,3,4,5,6-pentakisphosphate + Adenosine triphosphate → Myo-inositol hexakisphosphate + ADPdetails
Enzyme Details
3. Multiple inositol polyphosphate histidine phosphatase, 1
General function:
Not Available
Specific function:
Not Available
Gene Name:
MINPP1
Uniprot ID:
Q2TBT6
Molecular weight:
41435.0
Reactions
Myo-inositol hexakisphosphate + Water → Inositol 1,3,4,5,6-pentakisphosphate + Hydrogen phosphatedetails
Enzyme Details
4. Kinase
General function:
Not Available
Specific function:
Not Available
Gene Name:
IP6K1
Uniprot ID:
Q0II95
Molecular weight:
50327.0
Reactions
Myo-inositol hexakisphosphate + Adenosine triphosphate → 5-Diphosphoinositol pentakisphosphate + ADPdetails