Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:

lignin_cw_compound_3001 image

View large 3D structure

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

InChI String: InChI=1S/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

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.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,