1-Phosphatidyl-1D-myo-inositol 3-phosphate (CHEM035577)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:53:55 UTC
Update Date2016-11-09 01:21:20 UTC
Accession NumberCHEM035577
Identification
Common Name1-Phosphatidyl-1D-myo-inositol 3-phosphate
ClassSmall Molecule
Description1-Phosphatidyl-1D-myo-inositol 3-phosphate, also known as 1-phosphatidyl-1d-myo-inositol 3-phosphate, 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. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Phosphatidyl-1D-myo-inositol 3-phosphate exists in all eukaryotes, ranging from yeast to humans. 1-Phosphatidyl-1D-myo-inositol 3-phosphate can be biosynthesized from 1-phosphatidyl-D-myo-inositol; which is catalyzed by the enzyme phosphatidylinositol 3-kinase catalytic subunit type 3. In cattle, 1-phosphatidyl-1D-myo-inositol 3-phosphate is involved in the metabolic pathway called the inositol metabolism pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Phosphatidyl-1D-myo-inositol 3-phosphoric acidGenerator
Phosphatidylinositol 3-phosphateHMDB
PtdINS3pHMDB
Phosphatidylinositol 3-monophosphateHMDB
Chemical FormulaC11H20O16P2
Average Molecular Mass470.214 g/mol
Monoisotopic Mass470.023 g/mol
CAS Registry NumberNot Available
IUPAC Name(2R)-2-({[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}methyl)butanedioic acid
Traditional Name(2R)-2-[({hydroxy[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxyphosphoryl}oxy)methyl]butanedioic acid
SMILESO[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(=O)OC[C@@H](CC(O)=O)C(O)=O)[C@@H]1O
InChI IdentifierInChI=1S/C11H20O16P2/c12-4(13)1-3(11(18)19)2-25-29(23,24)27-10-7(16)5(14)6(15)9(8(10)17)26-28(20,21)22/h3,5-10,14-17H,1-2H2,(H,12,13)(H,18,19)(H,23,24)(H2,20,21,22)/t3-,5+,6+,7-,8-,9-,10+/m1/s1
InChI KeyYKMGQFUXYYTRLF-SLJXNWFNSA-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
  • Cyclohexanol
  • Monoalkyl phosphate
  • Dialkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Secondary alcohol
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility24.2 g/LALOGPS
logP-1.6ALOGPS
logP-4.3ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area278.04 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity83.63 m³·mol⁻¹ChemAxon
Polarizability36.85 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, Positivesplash10-0002-9435800000-20b98725dd32a066ce96Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00di-4171439000-170048f5603381abd85dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0un9-2321900000-465a728b8ebbd4c60bc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-9801100000-f7ed730835b2177c3826Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0012-8920000000-bdd0ea1a0d8a052bd271Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00p0-3014900000-487db5edd9cc11fd0104Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9214300000-da55c482aa9497a13016Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-1b9fc39dc0e9a82537c0Spectrum
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 IDHMDB0003850
FooDB IDFDB023237
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG ID44024
BioCyc IDNot Available
METLIN ID6985
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID5256742
ChEBI ID17283
PubChem Compound ID6857403
Kegg Compound IDC04549
YMDB IDYMDB16165
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Buj-Bello A, Furling D, Tronchere H, Laporte J, Lerouge T, Butler-Browne GS, Mandel JL: Muscle-specific alternative splicing of myotubularin-related 1 gene is impaired in DM1 muscle cells. Hum Mol Genet. 2002 Sep 15;11(19):2297-307.