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_299 synonyms

beta-O-4, 5-O-4 trimer


Graphical representations:

lignin_cw_compound_299 image

Molecular Formula: C38 H46 O13

Natural Isotopic Abundance Mass: 710.76404

Mono-Isotopic Molecular Masses:

  • C12N14: 710.2938415639
  • C13N14: 748.4213254003
  • C12N15: 710.2938415639
  • C13N15: 748.4213254003

InCHi String:

Canonical and Isomeric SMILES: C(C(C(C1=C(C(=C(C(=C1[H])[H])OC2=C(C(=C(C(=C2OC(C(OC(C([H])([H])[H])=O)([H])[H])(C(C3=C(C(=C(C(=C3[H])[H])OC(C([H])([H])[H])=O)OC([H])([H])[H])[H])(OC(C([H])([H])[H])=O)[H])[H])OC([H])([H])[H])[H])C(C(C([H])([H])[H])([H])[H])(OC(C([H])([H])[H])=O)[H])[H])OC([H])([H])[H])[H])([H])[H])([H])[H])([H])([H])[H]

beta-O-4, 5-O-4 trimer

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 299
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.