Molecule ID: 86289642

IUPAC Name: (3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid

Description: The molecule is an (omega-1)-hydroxy fatty acid ascaroside consisting of ascarylopyranose linked glycosidically to the alcoholic hydroxy group of (3R)-3-hydroxybutanoic acid. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (R)-3-hydroxybutyric acid. It is a conjugate acid of an ascr#11(1-).

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

SELFIES: [C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]

InChI: InChI=1S/C10H18O6/c1-5(3-9(13)14)15-10-8(12)4-7(11)6(2)16-10/h5-8,10-12H,3-4H2,1-2H3,(H,13,14)/t5-,6+,7-,8-,10-/m1/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: -0.6