Molecule ID: 86289662

IUPAC Name: (8R)-8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid

Description: The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (8R)-8-hydroxynonanoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is the direct biosynthetic precursor to ascr#3. It has also been detected in the sour paste nematode, Panagrellus redivivus. 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 an (8R)-8-hydroxynonanoic acid. It is a conjugate acid of an ascr#10(1-).

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

SELFIES: [C][C@H1][Branch1][N][C][C][C][C][C][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/C15H28O6/c1-10(7-5-3-4-6-8-14(18)19)20-15-13(17)9-12(16)11(2)21-15/h10-13,15-17H,3-9H2,1-2H3,(H,18,19)/t10-,11+,12-,13-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 1.5