Back to Compounds

Showing Compound 1-Phosphatidyl-1D-myo-inositol 3-phosphate (FDB023237)

Record Information
Version1.0
Creation date2011-09-21 00:26:44 UTC
Update date2015-07-21 06:57:36 UTC
Primary IDFDB023237
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Phosphatidyl-1D-myo-inositol 3-phosphate
Description1-Phosphatidyl-1D-myo-inositol 3-phosphate, also known as PTDINS3P, 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 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.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-Phosphatidyl-1D-myo-inositol 3-phosphoric acidGenerator
Phosphatidylinositol 3-phosphateHMDB
PtdINS3pHMDB
Phosphatidylinositol 3-monophosphateHMDB
1-Atidyl-1D-myo-inositol 3-ateHMDB
1-Phosphatidyl-1D-myo-inositol 3-phosphatehmdb
1-Phosphatidyl-1D-myo-inositol 3-phosphic acidhmdb
Atidylinositol 3-ateHMDB
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H20O16P2
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
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
Isomeric 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
Average Molecular Weight470.2144
Monoisotopic Molecular Weight470.022657616
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
  • 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
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Phosphatidyl-1D-myo-inositol 3-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9435800000-20b98725dd32a066ce96Spectrum
Predicted GC-MS1-Phosphatidyl-1D-myo-inositol 3-phosphate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-4171439000-170048f5603381abd85dSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0un9-2321900000-465a728b8ebbd4c60bc42016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-9801100000-f7ed730835b2177c38262016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0012-8920000000-bdd0ea1a0d8a052bd2712016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00p0-3014900000-487db5edd9cc11fd01042016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9214300000-da55c482aa9497a130162016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-1b9fc39dc0e9a82537c02016-09-14View Spectrum
NMRNot Available
ChemSpider ID5256742
ChEMBL IDNot Available
KEGG Compound IDC04549
Pubchem Compound ID6857403
Pubchem Substance IDNot Available
ChEBI ID17283
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03850
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID44024
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDPhosphatidylinositol 3-phosphate
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
Type II inositol 3,4-bisphosphate 4-phosphataseINPP4BO15327
Type I inositol 3,4-bisphosphate 4-phosphataseINPP4AQ96PE3
Pathways
NameSMPDB LinkKEGG Link
Inositol MetabolismSMP00011 map00562
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference