Molecule ID: 121232662

IUPAC Name: (23R)-23-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetracosan-2-one

Description: The molecule is a hydroxy ketone ascaroside obtained by obtained by formal condensation of the 23-hydroxy group of (23R)-23-hydroxytetracosan-2-one with ascarylopyranose (the alpha-anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy ketone ascaroside and a methyl ketone.

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

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

InChI: InChI=1S/C30H58O5/c1-25(31)22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-26(2)34-30-29(33)24-28(32)27(3)35-30/h26-30,32-33H,4-24H2,1-3H3/t26-,27+,28-,29-,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 76.0 Ų
- LogP: 9.2