Molecule ID: 70678666

IUPAC Name: [(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] phosphate

Description: The molecule is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0).

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](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][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O-1][=N][C@@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][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/C56H110NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(60)55(68)57-42(43(59)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)41-71-75(69,70)74-54-51(66)49(64)48(63)50(65)53(54)73-56-52(67)47(62)46(61)45(40-58)72-56/h42-54,56,58-67H,3-41H2,1-2H3,(H,57,68)(H,69,70)/p-1/t42-,43+,44?,45+,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1

Molecular Properties:
- Polar Surface Area: 308.0 Ų
- LogP: 12.6