Molecule ID: 92136142

IUPAC Name: [(2S,3S,4R)-2-(hexanoylamino)-3,4-dihydroxyoctadecyl] dihydrogen phosphate

Description: The molecule is a ceramide 1-phosphate in which the sphingoid and acyl components are specified as phytosphingosine and hexanoyl respctively. It derives from a hexanoic acid. It is a conjugate acid of a N-hexanoylphytosphingosine 1-phosphate(2-).

SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP(=O)(O)O)N=C(O)CCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][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]

InChI: InChI=1S/C24H50NO7P/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-22(26)24(28)21(20-32-33(29,30)31)25-23(27)19-16-6-4-2/h21-22,24,26,28H,3-20H2,1-2H3,(H,25,27)(H2,29,30,31)/t21-,22+,24-/m0/s1

Molecular Properties:
- Polar Surface Area: 136.0 Ų
- LogP: 5.7