Molecule ID: 49792029

IUPAC Name: [(2S,3S)-2-(2,3-dihydroxyhexacosanoylamino)-3,4-dihydroxyicosyl] [(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] hydrogen phosphate

Description: The molecule is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain-base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(t18:0/2,3-OH-26:0).

SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(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)C(O)CCCCCCCCCCCCCCCC

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][C][Branch1][C][O][C][Branch1][C][O][=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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C58H114NO19P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(62)47(64)57(72)59-42(46(63)43(61)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)41-75-79(73,74)78-56-53(70)51(68)50(67)52(69)55(56)77-58-54(71)49(66)48(65)45(40-60)76-58/h42-56,58,60-71H,3-41H2,1-2H3,(H,59,72)(H,73,74)/t42-,43?,44?,45+,46-,47?,48+,49-,50+,51+,52-,53+,54-,55+,56+,58?/m0/s1

Molecular Properties:
- Polar Surface Area: 346.0 Ų
- LogP: 11.4