Molecule ID: 121225537

IUPAC Name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate

Description: The molecule is a monocarboxylic acid anion derived from 3,4-desaturation of beta-ionone ring of all-trans-retinoate; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It derives from an all-trans-retinoate.

SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CC=C1

SELFIES: [C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1]

InChI: InChI=1S/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6-12,14H,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+

Molecular Properties:
- Polar Surface Area: 40.1 Ų
- LogP: 6.3