1-[Glycerolylphosphonyl]-2-[8-(2-Hexyl-Cyclopropyl)-Octanal-1-Yl]-3-[Hexadecanal-1-Yl]-Glycerol

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 7.7 ALOGPS
logS -6.8 ALOGPS
Water Solubility 1.27e-04 g/l ALOGPS
logP 10.6 ChemAxon
IUPAC Name [(2S)-2,3-dihydroxypropoxy][(2S)-3-(hexadecanoyloxy)-2-({8-[(1R,2R)-2-hexylcyclopropyl]octanoyl}oxy)propoxy]phosphinic acid ChemAxon
Traditional IUPAC Name (2S)-2,3-dihydroxypropoxy(2S)-3-(hexadecanoyloxy)-2-({8-[(1R,2R)-2-hexylcyclopropyl]octanoyl}oxy)propoxyphosphinic acid ChemAxon
Molecular Weight 734.9806 ChemAxon
Monoisotopic Weight 734.509785132 ChemAxon
SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC[C@@H]1C[C@H]1CCCCCC ChemAxon
Molecular Formula C39H75O10P ChemAxon
InChI InChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35-,36+,37+/m1/s1 ChemAxon
InChIKey InChIKey=JWIOKCJPLNKYBQ-MDOFDWFASA-N ChemAxon
Polar Surface Area (PSA) 148.82 ChemAxon
Refractivity 198 ChemAxon
Polarizability 88.62 ChemAxon
Rotatable Bond Count 39 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 1.89 ChemAxon
pKa (strongest basic) -3 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

  • Flavohemoprotein : in Cupriavidus necator (strain ATCC 17699 / H16 / DSM 428 / Stanier 337)