azelaoyl-PAF   Click here for help

GtoPdb Ligand ID: 5428

Synonyms: azelaoyl PAF
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 34
Topological polar surface area 141.23
Molecular weight 651.45
XLogP 8.3
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCCCCCCCOCC(OC(=O)CCCCCCCC(=O)O)COP(=O)(OCC[N+](C)(C)C)[O-]
Isomeric SMILES CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCC(=O)O)COP(=O)(OCC[N+](C)(C)C)[O-]
InChI InChI=1S/C33H66NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-17-18-21-24-32(35)36/h31H,5-30H2,1-4H3,(H-,35,36,38,39)/t31-/m1/s1
InChI Key ZDFOCDTXDPKJKA-WJOKGBTCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2-{[(2R)-2-[(8-carboxyoctanoyl)oxy]-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Synonyms Click here for help
azelaoyl PAF
Database Links Click here for help
ChEMBL Ligand CHEMBL1488739
GtoPdb PubChem SID 178102081
PubChem CID 17757205
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