Molecule ID: 52921998

IUPAC Name: (4Z,7Z,10Z,12E,14S,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid

Description: The molecule is a 14-HDoHE in which the stereocentre at position 14 has S-configuration. It is a conjugate acid of a (14S)-HDoHE(1-). It is an enantiomer of a (14R)-HDoHE.

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

InChI: InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 5.1