Molecule ID: 21627696

IUPAC Name: 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol

Description: The molecule is a guaiacyl lignin that is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of 1-benzofurans, a dimethoxybenzene, a guaiacyl lignin, a member of phenols, a primary alcohol and a secondary alcohol. It derives from a guaiacylglycerol and a coniferol.

SMILES: COc1cc(C(O)C(CO)Oc2c(OC)cc(C3Oc4c(OC)cc(/C=C/CO)cc4C3CO)cc2OC)ccc1O

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

InChI: InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+

Molecular Properties:
- Polar Surface Area: 157.0 Ų
- LogP: 2.0