bmse010502 lignin_cw_compound

lignin_cw_compound_3024

3-(4-{3-carboxyoxy-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-(2-methoxycarbonylvinyl)phenoxy]propoxy}phenyl)acrylic acid methyl ester

Molecular Formula: C34 H36 O11
Natural Isotopic Abundance Mass: 620.64304
Mono-Isotopic Molecular Masses: C12N14: 620.2257619987; C13N14: 654.3398264839; C12N15: 620.2257619987; C13N15: 654.3398264839

lignin_cw_compound_3024

InCHi String:
InChI=1/C34H36O11/c1-22(35)43-21-31(45-28-15-9-24(19-29(28)39-3)11-18-33(37)42-6)34(25-12-16-27(38-2)30(20-25)40-4)44-26-13-7-23(8-14-26)10-17-32(36)41-5/h7-20,31,34H,21H2,1-6H3/b17-10+,18-11+

Canonical and Isomeric SMILES:
COC1=C(C=C(C=C1)C(C(CO)OC2=C(C=C(C=C2)C=CC(=O)OC)OC)OC3=CC=C(C=C3)C=CC(=O)OC)OC

Beilstein
3-(4-{3-carboxyoxy-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-(2-methoxycarbonylvinyl)phenoxy]propoxy}phenyl)acrylic acid methyl ester

PubChem Substance (SID):   n/a
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 3024
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.