BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Lignin_cw_compound_3003

Lignin_cw_compound_3003 synonyms

4-O-5 dehydrodiferulic acid

Wikipedia:

Graphical representations:

lignin_cw_compound_3003 image

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

InCHi String: InChI=1/C20H18O8/c1-26-15-9-12(4-7-18(21)22)3-6-14(15)28-17-11-13(5-8-19(23)24)10-16(27-2)20(17)25/h3-11,25H,1-2H3,(H,21,22)(H,23,24)/b7-4+,8-5+/f/h21,23H

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)C=CC(O)=O)OC2=CC(=CC(=C2O)OC)C=CC(O)=O

Beilstein
4-O-5 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 3003
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.