Molecule ID: 86289770

IUPAC Name: (E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid

Description: The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-7-hydroxyhept-2-enoic acid 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 an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-7-hydroxyhept-2-enoic acid. It is a conjugate acid of an oscr#7(1-).

SMILES: C[C@@H]1O[C@@H](OCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O

SELFIES: [C][C@@H1][O][C@@H1][Branch1][=N][O][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring1][P][O]

InChI: InChI=1S/C13H22O6/c1-9-10(14)8-11(15)13(19-9)18-7-5-3-2-4-6-12(16)17/h4,6,9-11,13-15H,2-3,5,7-8H2,1H3,(H,16,17)/b6-4+/t9-,10+,11+,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 0.4