Molecule ID: 70678732

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

Description: The molecule is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/24:0).

SMILES: CCCCCCCCCCCCCCCCCCCCCCCC([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)[C@@H](O)CCCCCCCCCCCCCC

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

InChI: InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(51)49-39(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)42(52)40(50)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42-48,50,52-57H,3-38H2,1-2H3,(H,49,51)(H,58,59)/p-1/t39-,40-,42-,43?,44-,45+,46+,47+,48?/m0/s1

Molecular Properties:
- Polar Surface Area: 229.0 Ų
- LogP: 12.7