Molecule ID: 11636030

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

Description: The molecule is a sphingomyelin d18:1 in which the acyl group specified is tridecanoyl. It has a role as a mouse metabolite. It derives from a tridecanoic acid.

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

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C36H73N2O6P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-38(3,4)5)37-36(40)30-28-26-24-22-17-15-13-11-9-7-2/h27,29,34-35,39H,6-26,28,30-33H2,1-5H3,(H-,37,40,41,42)/b29-27+/t34-,35+/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 10.7