1,2-Diacyl-Sn-Glycero-3-Phosphoinositol

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids.

Phosphatidylinositols

Organic compounds

Lipids and lipid-like molecules

Glycerophospholipids

Glycerophosphoinositols

Calculated Property

kind Value Source
logP 7.33 ALOGPS
logS -6 ALOGPS
Water Solubility 8.01e-04 g/l ALOGPS
logP 9.52 ChemAxon
IUPAC Name (2S)-1-(hexadecanoyloxy)-3-{[(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphonato]oxy}propan-2-yl (9E)-octadec-9-enoate ChemAxon
Traditional IUPAC Name (2S)-1-(hexadecanoyloxy)-3-{[(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphonato]oxy}propan-2-yl (9E)-octadec-9-enoate ChemAxon
Molecular Weight 836.0613 ChemAxon
Monoisotopic Weight 835.533654158 ChemAxon
SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCC=CCCCCCCCC ChemAxon
Molecular Formula C43H80O13P ChemAxon
InChI InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17+/t35-,38-,39-,40+,41+,42-,43-/m0/s1 ChemAxon
InChIKey InChIKey=PDLAMJKMOKWLAJ-KGUAWZMVSA-M ChemAxon
Polar Surface Area (PSA) 212.34 ChemAxon
Refractivity 219.76 ChemAxon
Polarizability 98.83 ChemAxon
Rotatable Bond Count 39 ChemAxon
H Bond Acceptor Count 9 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) 1.83 ChemAxon
pKa (strongest basic) -3.6 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Phosphatidylinositol transfer protein alpha isoform : in Human