(1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages.

Phosphatidylglycerols

Organic compounds

Lipids and lipid-like molecules

Glycerophospholipids

Glycerophosphoglycerols

Calculated Property

kind Value Source
logP 1.87 ALOGPS
logS -2.5 ALOGPS
Water Solubility 1.59e+00 g/l ALOGPS
logP 2.49 ChemAxon
IUPAC Name (2R)-1-{[(2S)-2,3-dihydroxypropyl phosphonato]oxy}-3-(pentanoyloxy)propan-2-yl octanoate ChemAxon
Traditional IUPAC Name (2R)-1-{[(2S)-2,3-dihydroxypropyl phosphonato]oxy}-3-(pentanoyloxy)propan-2-yl octanoate ChemAxon
Molecular Weight 455.4569 ChemAxon
Monoisotopic Weight 455.204608884 ChemAxon
SMILES [H][C@](O)(CO)CO[P@@]([O-])(=O)OC[C@@]([H])(COC(=O)CCCC)OC(=O)CCCCCCC ChemAxon
Molecular Formula C19H36O10P ChemAxon
InChI InChI=1S/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/p-1/t16-,17+/m0/s1 ChemAxon
InChIKey InChIKey=UQSXQYRZHMGKIE-DLBZAZTESA-M ChemAxon
Polar Surface Area (PSA) 151.65 ChemAxon
Refractivity 106.77 ChemAxon
Polarizability 46.57 ChemAxon
Rotatable Bond Count 21 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 1.89 ChemAxon
pKa (strongest basic) -3 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Respiratory nitrate reductase 1 alpha chain : in Escherichia coli (strain K12)
  • Respiratory nitrate reductase 1 beta chain : in Escherichia coli (strain K12)
  • Respiratory nitrate reductase 1 gamma chain : in Escherichia coli (strain K12)
  • Aquaporin Z : in Escherichia coli (strain K12)