Molecule ID: 86289465

IUPAC Name: (5Z,8Z,11S,12R,14Z)-10,11,12-trihydroxyicosa-5,8,14-trienoate

Description: The molecule is the trioxilin anion that is the anion formed from trioxilin B3 by deprotonation of its carboxylic acid moiety; major microspecies present at pH 7.3. It is a conjugate base of a trioxilin B3.

SMILES: CCCCC/C=C\C[C@@H](O)[C@H](O)C(O)/C=C\C/C=C\CCCC(=O)[O-]

SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/p-1/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 3.9