Molecule ID: 86289614

IUPAC Name: [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a sphingomyelin 34:0 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and phytosphingosine respectively. It is a sphingomyelin 34:0 and a N-acylphytosphingosine-1-phosphocholine. It derives from a hexadecanoic acid and a phytosphingosine.

SMILES: CCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

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

InChI: InChI=1S/C39H81N2O7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(43)40-36(35-48-49(45,46)47-34-33-41(3,4)5)39(44)37(42)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-37,39,42,44H,6-35H2,1-5H3,(H-,40,43,45,46)/t36-,37+,39-/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 11.6