1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate (CHEM041795)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:42:11 UTC
Update Date2016-11-09 01:22:32 UTC
Accession NumberCHEM041795
Identification
Common Name1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate
ClassSmall Molecule
DescriptionA 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 5.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1R,3S,4R,5S,6R)-2,4,5,6-Tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]ChEBI
1,5-(PP)2-IP4ChEBI
(1R,3S,4R,5S,6R)-2,4,5,6-Tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphoric acid)]Generator
1D-Myo-inositol 1,5-bis(diphosphoric acid) 2,3,4,6-tetrakisphosphoric acidGenerator
1,5-Bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphoric acidGenerator
Chemical FormulaC6H7O30P8
Average Molecular Mass806.889 g/mol
Monoisotopic Mass806.699 g/mol
CAS Registry NumberNot Available
IUPAC Name{[(1S,2R,3R,4R,5R,6R)-3-{[hydroxy(phosphonatooxy)phosphoryl]oxy}-2,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphonato]oxy}phosphonate
Traditional Name[(1S,2R,3R,4R,5R,6R)-3-{[hydroxy(phosphonatooxy)phosphoryl]oxy}-2,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphonato]oxyphosphonate
SMILES[H][C@]1(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])(OP([O-])(=O)OP([O-])([O-])=O)[C@]1([H])OP([O-])([O-])=O
InChI IdentifierInChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m1/s1
InChI KeyHHQOOERQSFJGEP-SLWYWOEDSA-A
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
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Organic anion
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility28.4 g/LALOGPS
logP1.07ALOGPS
logP-5.4ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)0.14ChemAxon
Physiological Charge-13ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area530.41 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity108.18 m³·mol⁻¹ChemAxon
Polarizability48.02 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-0d1b87d1d0ba76281c7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000001690-e6d1cfe0702d8492c49dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ri-1300103910-dccfe8e1417bbc838534Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000090-435e1f9f216600c8d23aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-2000101390-f798c56a23b58ae63888Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-9300003200-cf9864cfce206464e9c3Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304011
FooDB IDFDB030194
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-11938
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID29368452
ChEBI ID62923
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDYMDB16334
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available