Molecule ID: 25171701

IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate

Description: The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S)-2,4,6-trimethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.

SMILES: CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][=N][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][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C55H102O16S/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-41(3)37-42(4)38-43(5)53(62)69-50-48(60)45(40-57)67-55(70-54-51(71-72(63,64)65)49(61)47(59)44(39-56)66-54)52(50)68-46(58)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h38,41-42,44-45,47-52,54-57,59-61H,6-37,39-40H2,1-5H3,(H,63,64,65)/b43-38+/t41-,42-,44+,45+,47+,48+,49-,50-,51+,52+,54+,55+/m0/s1

Molecular Properties:
- Polar Surface Area: 253.0 Ų
- LogP: 16.4