Molecule ID: 86583382

IUPAC Name: [2-[3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate

Description: The molecule is an organosulfate oxoanion that is the conjugate base of 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose.

SMILES: CCCCCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(OC2OC(CO)C(O)C(O)C2OS(=O)(=O)[O-])C1OC(=O)CCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][=N][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][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/C46H86O16S/c1-3-5-7-9-11-13-15-17-18-20-22-23-25-27-29-31-37(49)59-42-40(52)36(34-48)58-46(61-45-43(62-63(54,55)56)41(53)39(51)35(33-47)57-45)44(42)60-38(50)32-30-28-26-24-21-19-16-14-12-10-8-6-4-2/h35-36,39-48,51-53H,3-34H2,1-2H3,(H,54,55,56)/p-1

Molecular Properties:
- Polar Surface Area: 256.0 Ų
- LogP: 12.2