Molecule ID: 70699024

IUPAC Name: 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(tricosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate

Description: The molecule is a ceramide phosphoethanolamine (37:2) in which the acyl and sphingoid base specified is tricosanoyl and (4E,6E)-tetradecasphingadienine respectively. It derives from a tricosanoic acid.

SMILES: CCCCCCC/C=C/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)N=C(O)CCCCCCCCCCCCCCCCCCCCCC

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

InChI: InChI=1S/C39H77N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-12-10-8-6-4-2/h26,28,30,32,37-38,42H,3-25,27,29,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/b28-26+,32-30+/t37-,38+/m0/s1

Molecular Properties:
- Polar Surface Area: 131.0 Ų
- LogP: 10.3