Molecule ID: 70679087

IUPAC Name: [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(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][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][Branch1][C][C][C]

InChI: InChI=1S/C50H103N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-36-39-42-49(54)51-47(45-59-60(56,57)58-44-43-52(4,5)6)50(55)48(53)41-38-35-32-30-29-31-34-37-40-46(2)3/h46-48,50,53,55H,7-45H2,1-6H3,(H-,51,54,56,57)/t47-,48+,50-/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 17.3