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Showing Compound 1-Phosphatidyl-D-myo-inositol (FDB024159)

Record Information
Version1.0
Creation date2011-09-21 00:40:45 UTC
Update date2019-11-26 03:21:13 UTC
Primary IDFDB024159
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Phosphatidyl-D-myo-inositol
Description1-Phosphatidyl-D-myo-inositol, also known as phosphoinositides or inositol phospholipids, belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids. 1-Phosphatidyl-D-myo-inositol is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(3-Phosphatidyl)-1-D-inositolHMDB
1,2-Diacyl-sn-glycero-3-phosphoinositolHMDB
1-Phosphatidyl-1D-myo-inositolHMDB
1-Phosphatidyl-myo-inositolHMDB
Phosphatidyl-1D-myo-inositolHMDB
PhosphatidylinositolHMDB
PhosphoinositidesHMDB
Inositol phospholipidsHMDB
PhosphatidylinositolsHMDB
Phospholipids, inositideHMDB
PtdInsHMDB
Inositide phospholipidsHMDB
Inositol, phosphatidylHMDB
Phosphoglycerides, inositolHMDB
Phospholipids, inositolHMDB
Inositol phosphoglyceridesHMDB
Phosphatidyl inositolHMDB
(3-Atidyl)-1-D-inositolHMDB
1-Atidyl-1D-myo-inositolHMDB
1-Atidyl-myo-inositolHMDB
1,2-Diacyl-sn-glycero-3-oinositolHMDB
Atidyl-1D-myo-inositolHMDB
AtidylinositolHMDB
Predicted Properties
PropertyValueSource
Water Solubility27 g/LALOGPS
logP-1.7ALOGPS
logP-4.1ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area209.51 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity72.71 m³·mol⁻¹ChemAxon
Polarizability32.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H19O13P
IUPAC name[2,3-bis(formyloxy)propoxy]({[(2R,3S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
InChI IdentifierInChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20)/t5?,6?,7-,8?,9+,10-,11?/m0/s1
InChI KeyGUBXYMKIJFOYOA-WSRCIYAPSA-N
Isomeric SMILESOC1C(O)[C@H](O)C(OP(O)(=O)OCC(COC=O)OC=O)[C@H](O)[C@H]1O
Average Molecular Weight390.2345
Monoisotopic Molecular Weight390.056327206
Classification
Description Belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoinositols
Direct ParentPhosphatidylinositols
Alternative Parents
Substituents
  • Diacylglycerophosphoinositol
  • Inositol phosphate
  • Cyclohexanol
  • Dialkyl phosphate
  • Cyclitol or derivatives
  • Alkyl phosphate
  • Dicarboxylic acid or derivatives
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Organoleptic effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

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-D-myo-inositol, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03y1-1352149000-d88efb76f7886b51159aSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0005-2429000000-eb25eae6f367048dab432016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001d-9786000000-ef9de9b6628c1ae3f1d02016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-8900000000-b353f13d30710ab1440f2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000f-3039000000-ebc2bd0d92a4b2183e672016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-9263000000-6deaf9eca5534628df3c2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9110000000-46ead7f49d30ae57b1262016-09-12View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC01194
Pubchem Compound ID53477912
Pubchem Substance IDNot Available
ChEBI ID16749
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06953
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
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
Synaptojanin-2SYNJ2O15056
72 kDa inositol polyphosphate 5-phosphataseINPP5EQ9NRR6
Synaptojanin-1SYNJ1O43426
Phosphatidylglycerophosphatase and protein-tyrosine phosphatase 1PTPMT1Q8WUK0
Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit delta isoformPIK3CDO00329
Phosphatidylinositol-5-phosphate 4-kinase type-2 alphaPIP4K2AP48426
Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit beta isoformPIK3CBP42338
Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha isoformPIK3CAP42336
Phosphatidylinositol-5-phosphate 4-kinase type-2 betaPIP4K2BP78356
Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoformPIK3CGP48736
Phosphatidylinositol 4-kinase alphaPI4KAP42356
Phosphatidylinositol-4-phosphate 5-kinase type-1 gammaPIP5K1CO60331
Phosphatidylinositol-5-phosphate 4-kinase type-2 gammaPIP4K2CQ8TBX8
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