Inositol 1,3,4-trisphosphate (CHEM035093)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:29:02 UTC
Update Date2016-11-09 01:21:15 UTC
Accession NumberCHEM035093
Identification
Common NameInositol 1,3,4-trisphosphate
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(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
D-myo-Inositol 1,3,4-tris(phosphate)HMDB
Inositol 1,3,4-trisphosphateHMDB
Ins(1,3,4)P3HMDB
Chemical FormulaC6H15O15P3
Average Molecular Mass420.096 g/mol
Monoisotopic Mass419.962 g/mol
CAS Registry Number98102-63-7
IUPAC Name{[(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Nameinositol 1,3,4-trisphosphate
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
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
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
  • 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
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 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
Polarizability29.73 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-7195200000-2871156f7c1e00704088Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0fka-8912544000-6466de288b248e0534c9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 29V, negativesplash10-0006-0091000000-4748b18c24a28a83e10bSpectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 29V, negativesplash10-00ba-9030000000-32edb6df84b89249800aSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 10V, negativesplash10-0udi-0000900000-1b3fca9ae09a6e9974b5Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 13V, negativesplash10-0udi-0000900000-a276fc4491e761718dfaSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 16V, negativesplash10-0udi-0002900000-bcbe8de3f6c9f3878dc2Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 21V, negativesplash10-0udi-1609700000-8524975955b3b52a5188Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 26V, negativesplash10-0pk9-4809100000-bd4057c77d97fcd8899cSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 31V, negativesplash10-056r-9805000000-7df4af8b6064aead614dSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 36V, negativesplash10-004i-9401000000-4c1e912ddb150b70b5d4Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 43V, negativesplash10-004i-9200000000-84c539d19c53654b7250Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 50V, negativesplash10-004i-9100000000-588efa0963cb71999431Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 60V, negativesplash10-004i-9000000000-6a2554d172da41062dddSpectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 29V, negativesplash10-0udi-0109000000-0e68666378959fa09055Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 29V, negativesplash10-004i-9000000000-46d4cee1b5ac630ba9b8Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 29V, negativesplash10-0zfr-0890000000-107341de028331b689c2Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 29V, negativesplash10-004i-6900000000-dc0e986525b75ecb2fb0Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 29V, negativesplash10-08gi-0849000000-19971dee01d98c786cd0Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 29V, negativesplash10-0a4i-0952000000-fd8d641519350c7213eaSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 10V, negativesplash10-014i-0000900000-d3ffebcbd2b7887c7769Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3008900000-e987cfb2603d94f1a6a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-2006900000-95047338604f8928313fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-4291000000-8e9bb388f01ec6d535abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4001900000-395b5e207aa26dd43f27Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9003200000-5e6369906fdedd08ad60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-4b72b937fe3bf7fe817eSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
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 IDDB01729
HMDB IDHMDB0001143
FooDB IDFDB022450
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG ID37172
BioCyc IDINOSITOL-1-3-4-TRIPHOSPHATE
METLIN ID6035
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID388561
ChEBI ID18228
PubChem Compound ID439455
Kegg Compound IDC01243
YMDB IDYMDB16131
ECMDB IDM2MDB005546
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Marecek J F; Estevez V A; Prestwich G D New tetherable derivatives of myo-inositol 2,4,5- and 1,3,4-trisphosphates. Carbohydrate research (1992), 234 65-73.