Molecule ID: 70679183

IUPAC Name: [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhexadecanoylamino)-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 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.

SMILES: CCCCCCCCCCCCCCC(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][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/C38H79N2O8P/c1-7-8-9-10-11-12-13-14-15-20-23-26-29-36(42)38(44)39-34(32-48-49(45,46)47-31-30-40(4,5)6)37(43)35(41)28-25-22-19-17-16-18-21-24-27-33(2)3/h33-37,41-43H,7-32H2,1-6H3,(H-,39,44,45,46)/t34-,35+,36?,37-/m0/s1

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: 10.1