Molecule ID: 70679235

IUPAC Name: [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxydocosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.

SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(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][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@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]

InChI: InChI=1S/C44H91N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-42(48)44(50)45-40(38-54-55(51,52)53-37-36-46(4,5)6)43(49)41(47)34-31-28-25-23-22-24-27-30-33-39(2)3/h39-43,47-49H,7-38H2,1-6H3,(H-,45,50,51,52)/t40-,41+,42?,43-/m0/s1

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: 13.3