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_98 image

Molecular Formula: C29 H36 O13

Natural Isotopic Abundance Mass: 592.58834

Mono-Isotopic Molecular Masses:

  • C12N14: 592.2155912429
  • C13N14: 621.3128815391
  • C12N15: 592.2155912429
  • C13N15: 621.3128815391

InCHi String: InChI=1/C29H36O13/c1-15(39-17(3)31)20-10-22(34-6)29(23(11-20)35-7)42-26(14-38-16(2)30)27(40-18(4)32)21-12-24(36-8)28(41-19(5)33)25(13-21)37-9/h10-13,15,26-27H,14H2,1-9H3

Canonical and Isomeric SMILES: CC(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O


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 98
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.