Molecule ID: 70679085

IUPAC Name: [(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.

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

SELFIES: [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][C][C][Branch1][C][O][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][Branch1][C][C][C]

InChI: InChI=1S/C50H101N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-33-36-39-42-49(54)50(55)51-47(45-59-60(56,57)58-44-43-52(4,5)6)48(53)41-38-35-32-30-27-28-31-34-37-40-46(2)3/h38,41,46-49,53-54H,7-37,39-40,42-45H2,1-6H3,(H-,51,55,56,57)/b41-38+/t47-,48+,49?/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 17.2