Molecule ID: 134160271

IUPAC Name: [(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate

Description: The molecule is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both lauroyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.

SMILES: CCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC

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

InChI: InChI=1S/C39H72O15/c1-3-5-7-9-11-13-15-17-19-21-30(41)49-24-27(52-31(42)22-20-18-16-14-12-10-8-6-4-2)25-50-38-37(48)35(46)33(44)29(54-38)26-51-39-36(47)34(45)32(43)28(23-40)53-39/h27-29,32-40,43-48H,3-26H2,1-2H3/t27-,28-,29-,32-,33+,34+,35+,36-,37-,38-,39-/m1/s1

Molecular Properties:
- Polar Surface Area: 231.0 Ų
- LogP: 6.0