Molecule ID: 102571796

IUPAC Name: (8Z,10E,12S,14Z)-12-hydroxyicosa-8,10,14-trienoate

Description: The molecule is an icosanoid anion anion that is the conjugate base of 12(S)-HETrE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of a 12(S)-HETrE.

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

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

InChI: InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/p-1/b11-8-,13-10-,17-14+/t19-/m0/s1

Molecular Properties:
- Polar Surface Area: 60.4 Ų
- LogP: 6.5