Molecule ID: 70699023

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

Description: The molecule is a ceramide phosphoethanolamine (35:2) in which the specified spingoid base and acyl group specified are (4E,6E)-tetradecasphingadienine and heneicosanoyl respectively. It derives from a henicosanoic acid.

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

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]

InChI: InChI=1S/C37H73N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-37(41)39-35(34-45-46(42,43)44-33-32-38)36(40)30-28-26-24-22-12-10-8-6-4-2/h24,26,28,30,35-36,40H,3-23,25,27,29,31-34,38H2,1-2H3,(H,39,41)(H,42,43)/b26-24+,30-28+/t35-,36+/m0/s1

Molecular Properties:
- Polar Surface Area: 131.0 Ų
- LogP: 9.2