Showing metabocard for Phosphatidylinositol-3,4,5-trisphosphate (BMDB0004249)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:08:53 UTC
Update Date2020-04-22 15:13:37 UTC
BMDB IDBMDB0004249
Secondary Accession Numbers
  • BMDB04249
Metabolite Identification
Common NamePhosphatidylinositol-3,4,5-trisphosphate
DescriptionPhosphatidylinositol-3,4,5-trisphosphate is an extremely strong acidic compound (based on its pKa). In cattle, phosphatidylinositol-3,4,5-trisphosphate is involved in the metabolic pathway called the fc epsilon receptor I signaling in mast cells pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Phosphatidylinositol-3,4,5-trisphosphoric acidGenerator
Chemical FormulaC11H22O22P4
Average Molecular Weight630.17
Monoisotopic Molecular Weight629.95532034
IUPAC Name(2R)-2-{[({[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl)oxy]methyl}butanedioic acid
Traditional Name(2R)-2-[({[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy(hydroxy)phosphoryl}oxy)methyl]butanedioic acid
CAS Registry NumberNot Available
SMILES
[H][C@](COP(O)(=O)OC1([H])[C@]([H])(O)[C@]([H])(OP(O)(O)=O)C([H])(OP(O)(O)=O)[C@]([H])(OP(O)(O)=O)[C@@]1([H])O)(CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C11H22O22P4/c12-4(13)1-3(11(16)17)2-29-37(27,28)33-7-5(14)8(30-34(18,19)20)10(32-36(24,25)26)9(6(7)15)31-35(21,22)23/h3,5-10,14-15H,1-2H2,(H,12,13)(H,16,17)(H,27,28)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)/t3-,5+,6+,7?,8-,9+,10?/m1/s1
InChI KeyXDRKXHFFISPRNM-WYWRSGASSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
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-0.32ALOGPS
logP-4.5ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)0.38ChemAxon
Physiological Charge-9ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area371.1 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity105.37 m³·mol⁻¹ChemAxon
Polarizability46.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-4530298000-a6a6b384afe9a584acc3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-9700100000-dfcdec4d34e865326402View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053j-8609510000-f3f3b9b952ded12337e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-6000559000-b3c7c42e7ba5c046a357View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9101320000-15447b7936252d9d3bd9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000100000-1afe353ad5038885f0b7View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6857406
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available