Molecule ID: 70679179

IUPAC Name: [(E,2S,3R)-3-hydroxy-2-(2-hydroxyheptadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.

SMILES: CCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C

SELFIES: [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][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]

InChI: InChI=1S/C39H79N2O7P/c1-7-8-9-10-11-12-13-14-15-18-22-25-28-31-38(43)39(44)40-36(34-48-49(45,46)47-33-32-41(4,5)6)37(42)30-27-24-21-19-16-17-20-23-26-29-35(2)3/h27,30,35-38,42-43H,7-26,28-29,31-34H2,1-6H3,(H-,40,44,45,46)/b30-27+/t36-,37+,38?/m0/s1

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