Molecule ID: 92136186

IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[[(1R,2R,3S,4R,5R,6R)-3-hexadecanoyloxy-2-[(2R,3S,4S,5S,6R)-6-(hexadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (10S)-10-methyloctadecanoate

Description: The molecule is a phosphatidylinositol mannoside having on a myo-inositol ring a phosphatidyl moiety (carrying palmitoyl and 10-methyloctadecanoyl groups) at the 1-position, an alpha-D-mannosyl residue at the 2-position, a palmitoyl group at the 5-position and a 6-O-palmitoyl-alpha-D-mannosyl group at the 6-position. It has a role as a bacterial metabolite and an allergen. It is a conjugate acid of a 2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphonato}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol.

SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C@H1][Branch2][=Branch2][O][O][C@H1][C@H1][Branch2][Branch1][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][Ring1][Branch1][O][C@H1][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@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][Ring1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][=C][O]

InChI: InChI=1S/C88H165O25P/c1-6-10-14-18-22-25-28-31-34-37-40-47-54-60-72(91)105-66-70-76(95)78(97)82(101)88(109-70)112-85-83(110-74(93)62-56-50-42-39-36-33-30-27-24-20-16-12-8-3)79(98)80(99)84(111-87-81(100)77(96)75(94)69(63-89)108-87)86(85)113-114(102,103)106-65-68(107-73(92)61-55-49-41-38-35-32-29-26-23-19-15-11-7-2)64-104-71(90)59-53-48-44-43-46-52-58-67(5)57-51-45-21-17-13-9-4/h67-70,75-89,94-101H,6-66H2,1-5H3,(H,102,103)/t67-,68+,69+,70+,75+,76+,77-,78-,79+,80+,81-,82-,83-,84+,85+,86+,87+,88+/m0/s1

Molecular Properties:
- Polar Surface Area: 380.0 Ų
- LogP: 23.6