Molecule ID: 121232656

IUPAC Name: (E)-3-[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-(sulfooxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

Description: The molecule is a guaiacyl lignin that is glycosmisic acid in which the alcoholic hydrogen is replaced by a sulfo group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, a guaiacyl lignin, an alkyl sulfate and a member of guaiacols. It derives from a glycosmisic acid.

SMILES: COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)O)cc3C2COS(=O)(=O)O)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Ring2][Branch1][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][Ring1][S][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring1][N][O]

InChI: InChI=1S/C20H20O10S/c1-27-16-9-12(4-5-15(16)21)19-14(10-29-31(24,25)26)13-7-11(3-6-18(22)23)8-17(28-2)20(13)30-19/h3-9,14,19,21H,10H2,1-2H3,(H,22,23)(H,24,25,26)/b6-3+

Molecular Properties:
- Polar Surface Area: 157.0 Ų
- LogP: 1.7