Phosphatidic acid
Athanor · official
C35H69O8P · 648.9 g/mol
IUPAC name: [(2S)-2-hexadecanoyloxy-3-phosphonooxypropyl] hexadecanoate
Also called PA, dipalmitoyl phosphatidic acid, phospholipid precursor
Names and identifiers
- IUPAC name
- [(2S)-2-hexadecanoyloxy-3-phosphonooxypropyl] hexadecanoate
- Synonyms
- PA, dipalmitoyl phosphatidic acid, phospholipid precursor
+ 2 more
SCHEMBL14648610, (S)-3-(Phosphonooxy)propane-1,2-diyl dipalmitate
- Molecular formula
- C35H69O8P
- Empirical formula
- C35H69O8P
- Molecular weight
- 648.9 g/mol
- Exact mass
- 648.47301
- CAS number
- 18656-38-7
- PubChem CID
- 11061290
- Canonical SMILES
- CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC
- Isomeric SMILES
- CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC
- InChI
- InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/t33-/m0/s1
- InChIKey
- PORPENFLTBBHSG-XIFFEERXSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 44
- Rings
- 0
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.94
- H-bond donors
- 2
- H-bond acceptors
- 6 computed here · PubChem 8
- Rotatable bonds
- 34 computed here · PubChem 36
- TPSA (Ų)
- 119.4 computed here · PubChem 119
- Formal charge
- 0
- XLogP3
- 12.9 PubChem
- Complexity
- 696 PubChem
- Stereocenters
- 1 definedCIP: C20: S
- Double-bond geometry
- None specified
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C64.78%
- H10.72%
- O19.72%
- P4.77%
Isotope pattern
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
- 10.51 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -8.24 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 3.06 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 648.9
- log P ≤ 5 (Crippen): 10.51
- H-bond donors ≤ 5: 2
- H-bond acceptors ≤ 10: 6
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.
Safety data sheets on the supplier’s page: Ambinter, BLD Pharm.
Always read the supplier’s safety data sheet before working with it.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.