Molecule ID: 145864712

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,8S)-2,4,6,8-tetramethyltriacont-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 (2S,4S,6S,8S)-2,4,6,8-tetramethyltriacontanoic acid. It has a role as an allergen. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.

SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](C)C[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][C][C][C][C@H1][Branch1][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/C62H116O16S/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-30-32-34-36-38-40-47(3)42-48(4)43-49(5)44-50(6)60(69)76-57-55(67)52(46-64)74-62(77-61-58(78-79(70,71)72)56(68)54(66)51(45-63)73-61)59(57)75-53(65)41-39-37-35-33-31-28-20-18-16-14-12-10-8-2/h44,47-49,51-52,54-59,61-64,66-68H,7-43,45-46H2,1-6H3,(H,70,71,72)/b50-44+/t47-,48-,49-,51+,52+,54+,55+,56-,57-,58+,59+,61+,62+/m0/s1

Molecular Properties:
- Polar Surface Area: 253.0 Ų
- LogP: 19.9