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_3012 image

Molecular Formula: C37 H40 O14

Natural Isotopic Abundance Mass: 708.7051

Mono-Isotopic Molecular Masses:

  • C12N14: 708.2418059934
  • C13N14: 745.365934992
  • C12N15: 708.2418059934
  • C13N15: 745.365934992

InCHi String:

Canonical and Isomeric SMILES: CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC4=C(C(=C2)OC)OC(C3=CC(=C(C=C3)OC(C)=O)OC)C4COC(C)=O)OC(C)=O

Acetic acid 3-acetoxy-3-(4-acetoxy-3-methoxyphenyl)-2-{4-[1,3-diacetoxy-2-(4-acetoxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy}

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 3012
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.