Molecule ID: 9858729

IUPAC Name: (E,9S,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid

Description: The molecule is a trihydroxyoctadecenoic acid with hydroxy groups at positions C-9, -12, and 13, and an E (cis) double bond at position 10. It has a role as an adjuvant and an anti-inflammatory agent. It derives from a 13(S)-HPODE.

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

SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][/C][=C][/C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1

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