Record Information
Version1.0
Creation date2011-09-21 00:35:46 UTC
Update date2017-04-03 05:02:16 UTC
Primary IDFDB023849
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Diphosphoinositol pentakisphosphate
DescriptionDiphosphoinositol pentakisphosphate (InsP7) contains an inositol polyphosphate that contains a pyrophosphate bond. InsP7 is formed from inositol hexakisphosphate (InsP6) by a family of three inositol hexakisphosphate kinases (InsP6K). (PMID: 15533939). It is an intracellular signaling molecule that regulates many cellular processes including endocytosis, vesicle trafficking, apoptosis, and DNA repair. (PMID 15316027) [HMDB]
CAS Number87-89-8
Structure
Thumb
Synonyms
SynonymSource
(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
(1R,2R,3S,4S,5R,6S)-2,3,4,5,6-Pentakis(onooxy)cyclohexyl trihydrogen diateChEBI
(1R,2R,3S,4S,5R,6S)-2,3,4,5,6-Pentakis(onooxy)cyclohexyl trihydrogen diic acidGenerator
1,2,3,4,6-Pentakis-O-ONO-1D-myo-inositol 5-(trihydrogen diate)HMDB
1,2,3,4,6-pentakis-O-phosphono-1D-myo-inositol 5-(trihydrogen diphosphate)hmdb
1D-myo-Inositol 5-diate 1,2,3,4,6-pentakisateChEBI
1D-myo-Inositol 5-diate pentakisateChEBI
1D-myo-Inositol 5-diic acid 1,2,3,4,6-pentakisic acidGenerator
1D-myo-Inositol 5-diic acid pentakisic acidGenerator
1D-myo-inositol 5-diphosphate pentakisphosphatehmdb
5-DiO-1D-myo-inositol 1,2,3,4,6-pentakisateHMDB
5-DiO-1D-myo-inositol pentakisateHMDB
5-Dioinositol pentakisateChEBI
5-Dioinositol pentakisic acidGenerator
5-diphospho-1D-myo-inositol pentakisphosphatehmdb
5beta 5PP-IP5hmdb
Dioinositol pentakisateHMDB
diphosphoinositol pentakisphosphatehmdb
Predicted Properties
PropertyValueSource
Water Solubility14 g/LALOGPS
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
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H19O27P7
IUPAC name{[(1S,2R,3r,4S,5R,6s)-3-{[hydroxy(phosphonooxy)phosphoryl]oxy}-2,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
InChI IdentifierInChI=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
Isomeric SMILESOP(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
Average Molecular Weight740.0152
Monoisotopic Molecular Weight739.827700986
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
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
ChemSpider ID17216357
ChEMBL IDCHEMBL1241856
KEGG Compound IDC11526
Pubchem Compound ID443247
Pubchem Substance IDNot Available
ChEBI ID30164
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06229
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID2265069
KNApSAcK IDNot Available
HET IDI7P
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
Inositol Phosphate MetabolismSMP00462 map00562
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference