Molecule ID: 92436416

IUPAC Name: (2E,4E,6E,8E)-9-[(3S)-3-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid

Description: The molecule is an all-trans-4-hydroxyretinoic acid in which the 4-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (S)-all-trans-4-hydroxyretinoate.

SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC[C@@H]1O

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][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][Branch1][O]

InChI: InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+/t18-/m0/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 4.5