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Phosphatidylglycerol

Athanor · official

C38H75O10P · 723 g/mol

IUPAC name: [(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

Also called PG, cardiolipin precursor, surfactant lipid

Lipids
Open in Athanor
The structure of Phosphatidylglycerol
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
[(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
Synonyms
PG, cardiolipin precursor, surfactant lipid
+ 2 more

1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, Q27093130

Molecular formula
C38H75O10P
Empirical formula
C38H75O10P
Molecular weight
723 g/mol
Exact mass
722.50979
CAS number
4537-77-3
PubChem CID
46936292
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC
Isomeric SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/t35-,36-/m0/s1
InChIKey
BIABMEZBCHDPBV-ZPGRZCPFSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
49
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.95
H-bond donors
3
H-bond acceptors
9 computed here · PubChem 10
Rotatable bonds
38 computed here · PubChem 40
TPSA (Ų)
148.8 computed here · PubChem 149
Formal charge
0
XLogP3
12.2 PubChem
Complexity
796 PubChem
Stereocenters
2 defined, 1 undefinedCIP: C20: S · P23: undefined · C28: S
Double-bond geometry
None specified

Elemental analysis

  • C63.13%
  • H10.46%
  • O22.13%
  • P4.28%

Isotope pattern

100%722.51042%723.51311%724.5162.0%725.519726.522

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
9.89 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-8.05 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.78 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 722.98
  • log P ≤ 5 (Crippen): 9.89
  • H-bond donors ≤ 5: 3
  • H-bond acceptors ≤ 10: 9

Breaks 2 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Always read the supplier’s safety data sheet before working with it.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  2. ·Literature on PubChem

Data last updated 2026-10-14.