Molecule ID: 121232654

IUPAC Name: (E)-3-[4-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-sulfooxypropan-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 an alkyl sulfate, a guaiacyl lignin, a methoxycinnamic acid, a primary alcohol and a member of guaiacols. It derives from a ferulic acid and a guaiacylglycerol.

SMILES: COc1cc(C(OS(=O)(=O)O)C(CO)Oc2ccc(/C=C/C(=O)O)cc2OC)ccc1O

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

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

Molecular Properties:
- Polar Surface Area: 177.0 Ų
- LogP: 1.3