Molecule ID: 195049

IUPAC Name: 2-[[(2R)-3-hexadecanoyloxy-2-hexadecanoylsulfanylpropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

Description: The molecule is an sn-monothiophosphatidylcholine in which the acyl substituents at O-1 and S-2 are both palmitoyl (hexadecanoyl); a chromogenic phospholipase A2 substrate that contains a palmitoyl thioester at the sn-2 position of the glycerol backbone.

SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)SC(=O)CCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][S][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C40H80NO7PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-49(44,45)47-35-34-41(3,4)5)50-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1

Molecular Properties:
- Polar Surface Area: 124.0 Ų
- LogP: 14.1