Molecule ID: 70789042

IUPAC Name: [(2S,3R)-2-(hexadecanoylamino)-3-hydroxyicosyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

Description: The molecule is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as hexadecanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 36:0(1-).

SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C42H84NO11P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-35(44)34(33-53-55(51,52)54-42-40(49)38(47)37(46)39(48)41(42)50)43-36(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h34-35,37-42,44,46-50H,3-33H2,1-2H3,(H,43,45)(H,51,52)/p-1/t34-,35+,37?,38-,39+,40+,41+,42?/m0/s1

Molecular Properties:
- Polar Surface Area: 209.0 Ų
- LogP: 10.6