Molecule ID: 86583386

IUPAC Name: [2-[3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-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',3'-dipalmitoyl-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 2,3-dipalmitoyl-2'-sulfo-alpha,alpha-trehalose.

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

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][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][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][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/C44H82O16S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(47)57-40-38(50)34(32-46)56-44(59-43-41(60-61(52,53)54)39(51)37(49)33(31-45)55-43)42(40)58-36(48)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-46,49-51H,3-32H2,1-2H3,(H,52,53,54)/p-1

Molecular Properties:
- Polar Surface Area: 256.0 Ų
- LogP: 11.2