Molecule ID: 70679262

IUPAC Name: [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyoctacosanoylamino)-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 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(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][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/C50H103N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-35-38-41-48(54)50(56)51-46(44-60-61(57,58)59-43-42-52(4,5)6)49(55)47(53)40-37-34-31-29-28-30-33-36-39-45(2)3/h45-49,53-55H,7-44H2,1-6H3,(H-,51,56,57,58)/t46-,47+,48?,49-/m0/s1

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: 16.6