Molecule ID: 70679247

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

SMILES: CCCCCCCCCCCCCCC(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][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/C38H77N2O7P/c1-7-8-9-10-11-12-13-14-17-21-24-27-30-37(42)38(43)39-35(33-47-48(44,45)46-32-31-40(4,5)6)36(41)29-26-23-20-18-15-16-19-22-25-28-34(2)3/h26,29,34-37,41-42H,7-25,27-28,30-33H2,1-6H3,(H-,39,43,44,45)/b29-26+/t35-,36+,37?/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 10.7