Molecule ID: 5283208

IUPAC Name: (5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid

Description: The molecule is a trioxilin having (5Z,9E,14Z) double bond configuration; and 8-, (11R)- and (12S)-hydroxy substituents. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a trioxilin A3(1-).

SMILES: CCCCC/C=C\C[C@H](O)[C@H](O)/C=C/C(O)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][=C][/C][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 98.0 Ų
- LogP: 3.1