Molecule ID: 70679181

IUPAC Name: [(2S,3S,4R)-2-(heptadecanoylamino)-3,4-dihydroxy-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 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.

SMILES: CCCCCCCCCCCCCCCCC(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][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/C39H81N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-38(43)40-36(34-48-49(45,46)47-33-32-41(4,5)6)39(44)37(42)30-27-24-21-19-18-20-23-26-29-35(2)3/h35-37,39,42,44H,7-34H2,1-6H3,(H-,40,43,45,46)/t36-,37+,39-/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 11.3