Molecule ID: 137333725

IUPAC Name: (E)-3-[4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-sulfooxypropan-2-yl]oxy-3-methoxyphenyl]prop-2-enoic acid

Description: The molecule is an alkyl sulfate, a guaiacyl lignin, a methoxycinnamic acid, a monomethoxybenzene, a member of phenols and a secondary alcohol. It has a role as a plant metabolite. It derives from a ferulic acid and a guaiacylglycerol.

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

SELFIES: [C][O][C][=C][C][Branch2][Ring2][=Branch1][C][Branch1][C][O][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][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)21)20(24)18(11-30-32(25,26)27)31-15-7-3-12(4-8-19(22)23)9-17(15)29-2/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: 1.3