1-O-Octyl-2-Heptylphosphonyl-Sn-Glycero-3-Phosphoethanolamine

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as glycerophosphoethanolamines. These are glycerolipids characterized by an ethanolamine ester of glycerophosphoric acid.

Glycerophosphoethanolamines

Organic compounds

Lipids and lipid-like molecules

Glycerophospholipids

Glycerophosphoethanolamines

Calculated Property

kind Value Source
logP 2.7 ALOGPS
logS -2.8 ALOGPS
Water Solubility 8.06e-01 g/l ALOGPS
logP 2.34 ChemAxon
IUPAC Name {[(2S)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-(octyloxy)propan-2-yl]oxy}(heptyl)phosphinic acid ChemAxon
Traditional IUPAC Name [(2S)-1-{[2-aminoethoxy(hydroxy)phosphoryl]oxy}-3-(octyloxy)propan-2-yl]oxy(heptyl)phosphinic acid ChemAxon
Molecular Weight 489.5207 ChemAxon
Monoisotopic Weight 489.262040445 ChemAxon
SMILES CCCCCCCCOC[C@@H](CO[P@](O)(=O)OCCN)O[P@@](O)(=O)CCCCCCC ChemAxon
Molecular Formula C20H45NO8P2 ChemAxon
InChI InChI=1S/C20H45NO8P2/c1-3-5-7-9-10-12-15-26-18-20(19-28-31(24,25)27-16-14-21)29-30(22,23)17-13-11-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m0/s1 ChemAxon
InChIKey InChIKey=RCCNUBYROFOKAU-FQEVSTJZSA-N ChemAxon
Polar Surface Area (PSA) 137.54 ChemAxon
Refractivity 122.05 ChemAxon
Polarizability 53.96 ChemAxon
Rotatable Bond Count 23 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 0.75 ChemAxon
pKa (strongest basic) 10 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Phospholipase A2 : in Human