Molecule ID: 86289818

IUPAC Name: (3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid

Description: The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#18 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans as well as the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#18 and a (3R,10R)-3,10-dihydroxyundecanoic acid. It is a conjugate acid of a bhas#18(1-).

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

SELFIES: [C][C@H1][Branch1][P][C][C][C][C][C][C][C@@H1][Branch1][C][O][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/C17H32O7/c1-11(23-17-15(20)10-14(19)12(2)24-17)7-5-3-4-6-8-13(18)9-16(21)22/h11-15,17-20H,3-10H2,1-2H3,(H,21,22)/t11-,12+,13-,14-,15-,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 1.2