Molecule ID: 71464660

IUPAC Name: (2S,3S,4S,5R,6S)-6-[(2S)-3-hexadecanoyloxy-2-[(10R)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is an alpha-D-glucuronosyl diglyceride in which the acyl groups at the 1- and 2-positions are palmitoyl (hexadecanoyl) and (10R)-10-methyloctadecanoyl respectively. It has a role as an antigen.

SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCC[C@H](C)CCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][=Branch2][C][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][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]

InChI: InChI=1S/C44H82O11/c1-4-6-8-10-12-13-14-15-16-17-18-23-27-31-37(45)52-33-36(34-53-44-41(49)39(47)40(48)42(55-44)43(50)51)54-38(46)32-28-24-20-19-22-26-30-35(3)29-25-21-11-9-7-5-2/h35-36,39-42,44,47-49H,4-34H2,1-3H3,(H,50,51)/t35-,36-,39+,40+,41-,42+,44+/m1/s1

Molecular Properties:
- Polar Surface Area: 169.0 Ų
- LogP: 14.0