Molecule ID: 5283585

IUPAC Name: [(E,2S,3R)-2-(docosanoylamino)-3-hydroxyoctadec-4-enyl] dihydrogen phosphate

Description: The molecule is a ceramide 1-phosphate that is the N-docosanoyl derivative of sphingosine. It derives from a sphingosine and a docosanoic acid. It is a conjugate acid of a N-docosanoylsphingosine-1-phosphate(2-).

SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N=C(O)CCCCCCCCCCCCCCCCCCCCC

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

InChI: InChI=1S/C40H80NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(43)41-38(37-47-48(44,45)46)39(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42H,3-32,34,36-37H2,1-2H3,(H,41,43)(H2,44,45,46)/b35-33+/t38-,39+/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 15.0