Molecule ID: 44260129

IUPAC Name: [(E,2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as hexacosanoyl. It has a role as a mouse metabolite. It is a sphingomyelin 44:1 and a sphingomyelin d18:1. It derives from a hexacosanoic acid.

SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C49H99N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h40,42,47-48,52H,6-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/b42-40+/t47-,48+/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 17.7