Showing metabocard for 5-Diphosphoinositol pentakisphosphate (BMDB0006229)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
Record Information
Version1.0
Creation Date2016-09-30 23:20:38 UTC
Update Date2020-05-21 16:29:05 UTC
BMDB IDBMDB0006229
Secondary Accession Numbers
  • BMDB06229
Metabolite Identification
Common Name5-Diphosphoinositol pentakisphosphate
Description5-Diphosphoinositol pentakisphosphate, also known as 5-diphosphoinositol pentakisphosphate, 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. 5-Diphosphoinositol pentakisphosphate is possibly soluble (in water) and an extremely strong acidic compound (based on its pKa). 5-Diphosphoinositol pentakisphosphate exists in all eukaryotes, ranging from yeast to humans. 5-Diphosphoinositol pentakisphosphate participates in a number of enzymatic reactions, within cattle. In particular, 5-Diphosphoinositol pentakisphosphate can be biosynthesized from bisdiphosphoinositol tetrakisphosphate through its interaction with the enzyme diphosphoinositol polyphosphate phosphohydrolase 1. In addition, 5-Diphosphoinositol pentakisphosphate can be converted into bisdiphosphoinositol tetrakisphosphate; which is mediated by the enzyme inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 1. In cattle, 5-diphosphoinositol pentakisphosphate is involved in the metabolic pathway called the inositol phosphate metabolism pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1R,2R,3S,4S,5R,6S)-2,3,4,5,6-Pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphateChEBI
1D-Myo-inositol 5-diphosphate 1,2,3,4,6-pentakisphosphateChEBI
1D-Myo-inositol 5-diphosphate pentakisphosphateChEBI
5-PP-InsP5ChEBI
(1R,2R,3S,4S,5R,6S)-2,3,4,5,6-Pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphoric acidGenerator
1D-Myo-inositol 5-diphosphoric acid 1,2,3,4,6-pentakisphosphoric acidGenerator
1D-Myo-inositol 5-diphosphoric acid pentakisphosphoric acidGenerator
5-Diphosphoinositol pentakisphosphoric acidGenerator
1,2,3,4,6-Pentakis-O-phosphono-1D-myo-inositol 5-(trihydrogen diphosphate)HMDB
5-Diphospho-1D-myo-inositol 1,2,3,4,6-pentakisphosphateHMDB
5-Diphospho-1D-myo-inositol pentakisphosphateHMDB
5beta 5pp-IP5HMDB
5beta-IP7HMDB
Diphosphoinositol pentakisphosphateHMDB
InsP7HMDB
IP7HMDB
PP-InsP5HMDB
myo-Inositol 1,2,3,4,6-pentakis(dihydrogen phosphate) 5-(trihydrogen diphosphate)HMDB
Chemical FormulaC6H19O27P7
Average Molecular Weight740.0152
Monoisotopic Molecular Weight739.827700986
IUPAC Name{[(1R,2r,3S,4R,5s,6S)-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,2r,3S,4R,5s,6S)-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
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)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
InChI Identifier
InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(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 KeyUPHPWXPNZIOZJL-KXXVROSKSA-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
  • Organic pyrophosphate
  • 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
  • Cytoplasm
  • Nucleus
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.35ALOGPS
logP-4.9ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)0.14ChemAxon
Physiological Charge-12ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area447.09 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity111.89 m³·mol⁻¹ChemAxon
Polarizability46.86 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, Positivesplash10-056v-3500129000-92e02f48f80539fd2ebbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-2200039500-ca3324ec34611cb741e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-1100019100-a4bf41f87596bb42e4aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-3200592000-718743d53ee9b1a54936View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-4100001900-58fc5d06ef574febc5fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-9300013300-99dcc5e94c530a9c5eddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-7891e87bda74c3a75d76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000000900-4db44a159198f14597edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00bi-5000001900-ae421193acbffe665198View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100013000-12bcf1f710fd737c956bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-93209a4c8cd3c7e5e96bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-0000009500-e5f85269addd70fd0c57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-0000950000-7df113ce88ed8658d548View 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
  • Nucleus
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006229
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023849
KNApSAcK IDNot Available
Chemspider ID17216357
KEGG Compound IDC11526
BioCyc ID5-DIPHOSPHO-1D-MYO-INOSITOL-12346P
BiGG ID2265069
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDI7P
ChEBI ID30164
References
Synthesis ReferenceNot Available
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. 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