Molecule ID: 90659854

IUPAC Name: [(2S,3R)-2-(henicosanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is henicosanoyl. It has a role as a mouse metabolite. It derives from a henicosanoic acid.

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

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

InChI: InChI=1S/C44H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h42-43,47H,6-41H2,1-5H3,(H-,45,48,49,50)/t42-,43+/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 15.5