Molecule ID: 121232653

IUPAC Name: (E)-3-[4-[1,3-dihydroxy-1-(3-methoxy-4-sulfooxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoic acid

Description: The molecule is a guaiacyl lignin that is ferulic acid in which the phenolic hydrogen is replaced by a sulfoguaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a monomethoxybenzene, a primary alcohol, a secondary alcohol, an aryl sulfate and a methoxycinnamic acid. It derives from a guaiacylglycerol and a ferulic acid.

SMILES: COc1cc(/C=C/C(=O)O)ccc1OC(CO)C(O)c1ccc(OS(=O)(=O)O)c(OC)c1

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

InChI: InChI=1S/C20H22O11S/c1-28-16-9-12(4-8-19(22)23)3-6-14(16)30-18(11-21)20(24)13-5-7-15(17(10-13)29-2)31-32(25,26)27/h3-10,18,20-21,24H,11H2,1-2H3,(H,22,23)(H,25,26,27)/b8-4+

Molecular Properties:
- Polar Surface Area: 177.0 Ų
- LogP: 1.1