Molecule ID: 25171492

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)-2-methylicos-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)-2-methylicos-2-enoic acid. It derives from an alpha,alpha-trehalose.

SMILES: CCCCCCCCCCCCCCCCC/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][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/C49H90O16S/c1-4-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-33-37(3)47(56)63-44-42(54)39(36-51)61-49(64-48-45(65-66(57,58)59)43(55)41(53)38(35-50)60-48)46(44)62-40(52)34-32-30-28-26-24-21-17-15-13-11-9-7-5-2/h33,38-39,41-46,48-51,53-55H,4-32,34-36H2,1-3H3,(H,57,58,59)/b37-33+/t38-,39-,41-,42-,43+,44+,45-,46-,48-,49-/m1/s1

Molecular Properties:
- Polar Surface Area: 253.0 Ų
- LogP: 13.7