Record Information
Version1.0
Creation date2011-09-21 00:14:13 UTC
Update date2015-07-21 06:57:12 UTC
Primary IDFDB022450
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameInositol 1,3,4-trisphosphate
DescriptionInositol 1,3,4-trisphosphate, also known as 1,3,4-itp or I3S, 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. Inositol 1,3,4-trisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Inositol 1,3,4-trisphosphate exists in all living species, ranging from bacteria to humans.
CAS Number98102-63-7
Structure
Thumb
Synonyms
SynonymSource
(1S,3S,4S)-1,3,4-TRIPHOSPHO-myo-inositolChEBI
D-Myo-inositol 1,3,4-trisphosphateChEBI
D-Myo-inositol 1,3,4-trisphosphoric acidGenerator
Inositol 1,3,4-trisphosphoric acidGenerator
1,3,4-ItpHMDB
1D-Myo-inositol 1,3,4-trisphosphateHMDB
I3SHMDB
Inositol 1,3,4-triphosphateHMDB
Myo-inositol 1,3,4-trisphosphateHMDB
Inositol 1,3,4-trisphosphate, (D)-isomerHMDB
(1S,3S,4S)-1,3,4-TRIO-myo-inositolChEBI
1D-myo-Inositol 1,3,4-trisateChEBI
1D-myo-Inositol 1,3,4-trisic acidGenerator
1D-myo-Inositol 1,3,4-trisphosphatehmdb
D-myo-Inositol 1,3,4-trisateChEBI
D-myo-Inositol 1,3,4-trisic acidGenerator
D-myo-Inositol 1,3,4-trisphosphatehmdb
Inositol 1,3,4-triateHMDB
Inositol 1,3,4-trisateChEBI
Inositol 1,3,4-trisic acidGenerator
Inositol 1,3,4-trisphosphatehmdb
Inositol 1,3,4-trisphosphic acidhmdb
myo-Inositol 1,3,4-trisateHMDB
myo-Inositol 1,3,4-trisphosphatehmdb
Predicted Properties
PropertyValueSource
Water Solubility14.8 g/LALOGPS
logP-0.86ALOGPS
logP-4.2ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)0.54ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-6ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area260.97 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity68.39 m³·mol⁻¹ChemAxon
Polarizability29.69 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H15O15P3
IUPAC name{[(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
InChI IdentifierInChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1
InChI KeyMMWCIQZXVOZEGG-MLQGYMEPSA-N
Isomeric SMILESO[C@@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O
Average Molecular Weight420.0956
Monoisotopic Molecular Weight419.962379346
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
  • Monoalkyl phosphate
  • Cyclohexanol
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Secondary alcohol
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

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, Positivesplash10-002b-7195200000-2871156f7c1e00704088View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0fka-8912544000-6466de288b248e0534c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3008900000-e987cfb2603d94f1a6a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-2006900000-95047338604f8928313fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-4291000000-8e9bb388f01ec6d535abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4001900000-395b5e207aa26dd43f27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9003200000-5e6369906fdedd08ad60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-4b72b937fe3bf7fe817eView in MoNA
ChemSpider ID388561
ChEMBL IDCHEMBL329137
KEGG Compound IDC01243
Pubchem Compound ID439455
Pubchem Substance IDNot Available
ChEBI ID18228
Phenol-Explorer IDNot Available
DrugBank IDDB01729
HMDB IDHMDB01143
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID37172
KNApSAcK IDNot Available
HET IDI3S
Food Biomarker OntologyNot Available
VMH IDNot Available
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
Enzymes
NameGene NameUniProt ID
Phosphatidylinositol 4,5-bisphosphate 5-phosphatase AINPP5JQ15735
Inositol polyphosphate 5-phosphatase KINPP5KQ9BT40
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2INPPL1O15357
Pathways
NameSMPDB LinkKEGG Link
Inositol MetabolismSMP00011 map00562
Inositol Phosphate MetabolismSMP00462 map00562
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference