Molecule ID: 101740002

IUPAC Name: 16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoic acid

Description: The molecule is a beta-D-glucoside resulting from the formal condensation of the omega-hydroxy group of 16-hydroxyhexadecanoic acid (16-hydroxypalmitic acid) with beta-D-glucose. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of a 16-(beta-D-glucopyranosyloxy)hexadecanoate.

SMILES: O=C(O)CCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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]

InChI: InChI=1S/C22H42O8/c23-16-17-19(26)20(27)21(28)22(30-17)29-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(24)25/h17,19-23,26-28H,1-16H2,(H,24,25)/t17-,19-,20+,21-,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 137.0 Ų
- LogP: 3.9