Molecule ID: 57347574

IUPAC Name: 2-[[(2R)-2-heptanoylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

Description: The molecule is an sn-monothiophosphatidylcholine in which the acyl substituents at O-1 and S-2 are hexadecyl and hetanoyl respectively; an analogue of diheptanoyl thio-PC that contains an ether-linked saturated C16 moiety at the sn-1 position rather than a heptanoyl thiol ester.

SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)SC(=O)CCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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]

InChI: InChI=1S/C31H64NO6PS/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-23-26-36-28-30(40-31(33)24-22-11-9-7-2)29-38-39(34,35)37-27-25-32(3,4)5/h30H,6-29H2,1-5H3/p+1/t30-/m1/s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 9.6