bmse010330 lignin_cw_compound

lignin_cw_compound_3001

4-O-5 dehydrodiethylferulate; 3-{3-[4-(2-ethoxycarbonyl-vinyl)-2-methoxy-phenoxy]-4-hydroxy-5-methoxy-phenyl}acrylic acid ethyl ester

Molecular Formula: C24 H26 O8
Natural Isotopic Abundance Mass: 442.45844
Mono-Isotopic Molecular Masses: C12N14: 442.1627678114; C13N14: 466.2432839186; C12N15: 442.1627678114; C13N15: 466.2432839186

lignin_cw_compound_3001

InCHi String:
InChI=1/C24H26O8/c1-5-30-22(25)11-8-16-7-10-18(19(13-16)28-3)32-21-15-17(9-12-23(26)31-6-2)14-20(29-4)24(21)27/h7-15,27H,5-6H2,1-4H3/b11-8+,12-9+

Canonical and Isomeric SMILES:
CCOC(C=CC1=CC(=C(C=C1)OC2=CC(=CC(=C2O)OC)C=CC(=O)OCC)OC)=O

Beilstein
4-O-5 dehydrodiethylferulate

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 3001
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.