Molecule ID: 70698998

IUPAC Name: 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)pentadec-4-enyl] hydrogen phosphate

Description: The molecule is a ceramide phosphoethanolamine (33:1) in which the sphingoid and acyl components are pentadecasphing-4-enine and octadecanoyl respectively. It derives from an octadecanoic acid.

SMILES: CCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)N=C(O)CCCCCCCCCCCCCCCCC

SELFIES: [C][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]

InChI: InChI=1S/C35H71N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-35(39)37-33(32-43-44(40,41)42-31-30-36)34(38)28-26-24-22-20-14-12-10-8-6-4-2/h26,28,33-34,38H,3-25,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/b28-26+/t33-,34+/m0/s1

Molecular Properties:
- Polar Surface Area: 131.0 Ų
- LogP: 8.5