Molecule ID: 131953097

IUPAC Name: (2S,3S,4S,5R,6S)-6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

Description: The molecule is a retinoid glucuronide anion that is the conjugate base of 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronic acid.

SMILES: CC(/C=C/C12OC1(C)CCCC2(C)C)=C\C=C\C(C)=C\C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [C][C][Branch2][Ring1][Branch1][/C][=C][/C][O][C][Ring1][Ring1][Branch1][C][C][C][C][C][C][Ring1][Branch2][Branch1][C][C][C][=C][\C][=C][\C][Branch1][C][C][=C][\C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O]

InChI: InChI=1S/C26H36O9/c1-15(10-13-26-24(3,4)11-7-12-25(26,5)35-26)8-6-9-16(2)14-17(27)33-23-20(30)18(28)19(29)21(34-23)22(31)32/h6,8-10,13-14,18-21,23,28-30H,7,11-12H2,1-5H3,(H,31,32)/p-1/b9-6+,13-10+,15-8+,16-14+/t18-,19-,20+,21-,23+,25?,26?/m0/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 4.1