Molecule ID: 24949895

IUPAC Name: (5R)-5-[(2R,3R,5R,6S)-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one

Description: The molecule is a hydroxy ketone ascaroside that is ascr#2 in which the hydroxy group at position 2 of the ascarylopyranose moiety has been converted to the corresponding beta-D-glucoside. A metabolite of the nematode Caenorhabditis elegans, it is only weakly dauer inducing, but synergises with ascr#2, ascr#3, and ascr#8 in male attraction. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is a glycosyl glycoside derivative, a methyl ketone and a hydroxy ketone ascaroside. It derives from an ascr#2.

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

SELFIES: [C][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][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/C18H32O10/c1-8(20)4-5-9(2)25-17-12(6-11(21)10(3)26-17)27-18-16(24)15(23)14(22)13(7-19)28-18/h9-19,21-24H,4-7H2,1-3H3/t9-,10+,11-,12-,13-,14-,15+,16-,17-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: -1.7