Molecule ID: 86289826

IUPAC Name: (3R,18R)-18-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonadecanoic acid

Description: The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#34 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. 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#34 and a (3R,18R)-3,18-dihydroxynonadecanoic acid. It is a conjugate acid of a bhas#34(1-).

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

SELFIES: [C][C@H1][Branch2][Ring1][=Branch2][C][C][C][C][C][C][C][C][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/C25H48O7/c1-19(31-25-23(28)18-22(27)20(2)32-25)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(26)17-24(29)30/h19-23,25-28H,3-18H2,1-2H3,(H,29,30)/t19-,20+,21-,22-,23-,25-/m1/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 5.6