Molecule ID: 86289852

IUPAC Name: (3R)-16-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyhexadecanoic acid

Description: The molecule is an omega-hydroxy fatty acid ascaroside that is (3R)-3,16-dihydroxyhexadecanoic acid (oscr#28) in which the hydroxy group at position 16 has been converted to the corresponding ascaroside. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#28 and a (3R)-3,16-dihydroxyhexadecanoic acid. It is a conjugate acid of a bhos#28(1-).

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

SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][=Branch2][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][O][O]

InChI: InChI=1S/C22H42O7/c1-17-19(24)16-20(25)22(29-17)28-14-12-10-8-6-4-2-3-5-7-9-11-13-18(23)15-21(26)27/h17-20,22-25H,2-16H2,1H3,(H,26,27)/t17-,18+,19+,20+,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 4.1