Molecule ID: 132282116

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

Description: The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of bkos#9, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid ascaroside anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a bkos#9.

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

SELFIES: [C][C@@H1][O][C@@H1][Branch1][=C][O][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring1][S][O]

InChI: InChI=1S/C11H18O7/c1-6-8(13)5-9(14)11(18-6)17-3-2-7(12)4-10(15)16/h6,8-9,11,13-14H,2-5H2,1H3,(H,15,16)/p-1/t6-,8+,9+,11+/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: -0.6