bmse010303 lignin_cw_compound

lignin_cw_compound_2036

B-B-coupled dehydrodiferulic acid; 7-hydroxy-6-methoxy-1-(4-hydroxy-3-methoxyphenyl)-trans-1,2-dihydronapthlalene-2,3-dicarboxylic acid

Molecular Formula: C20 H18 O8
Natural Isotopic Abundance Mass: 386.35212
Mono-Isotopic Molecular Masses: C12N14: 386.1001675546; C13N14: 406.1672643106; C12N15: 386.1001675546; C13N15: 406.1672643106

lignin_cw_compound_2036

InCHi String:
InChI=1/C20H18O8/c1-27-15-6-9(3-4-13(15)21)17-11-8-14(22)16(28-2)7-10(11)5-12(19(23)24)18(17)20(25)26/h3-8,17-18,21-22H,1-2H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1/f/h23,25H

Canonical and Isomeric SMILES:
COC1=C(C=CC(=C1)[C@H]2C3=C(C=C([C@@H]2C(O)=O)C(O)=O)C=C(C(=C3)O)OC)O

Beilstein
B-B-coupled dehydrodiferulic acid

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 2036
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.