Molecule ID: 70789032

IUPAC Name: [(2S,3R)-3-hydroxy-2-(icosanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

Description: The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as icosanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 38:0(1-). It derives from a N-eicosanoylsphinganine.

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

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][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][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C44H88NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(47)45-36(37(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)35-55-57(53,54)56-44-42(51)40(49)39(48)41(50)43(44)52/h36-37,39-44,46,48-52H,3-35H2,1-2H3,(H,45,47)(H,53,54)/p-1/t36-,37+,39?,40-,41+,42+,43+,44?/m0/s1

Molecular Properties:
- Polar Surface Area: 209.0 Ų
- LogP: 11.7