Molecule ID: 10314080

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

Description: The molecule is a HETrE that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroxy group is located at the 12(S)-posiiton. It has a role as a human xenobiotic metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a 12(S)-HETrE(1-).

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]

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)/b11-8-,13-10-,17-14+/t19-/m0/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 5.9