Biological Magnetic Resonance Data Bank

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


Lignin_cw_compound_253 synonyms



Graphical representations:

lignin_cw_compound_253 image

View large 3D structure

Molecular Formula: C28 H24 O9

Natural Isotopic Abundance Mass: 504.48476

Mono-Isotopic Molecular Masses:

  • C12N14: 504.1420323693
  • C13N14: 532.2359678277
  • C12N15: 504.1420323693
  • C13N15: 532.2359678277

InChI String: InChI=1/C28H24O9/c1-18(29)35-23-11-7-21(8-12-23)27(31)34-16-4-5-20-6-15-25(26(17-20)33-3)37-28(32)22-9-13-24(14-10-22)36-19(2)30/h4-15,17H,16H2,1-3H3/b5-4+

Canonical and Isomeric SMILES: CC(=O)OC1=CC=C(C=C1)C(=O)OCC=CC2=CC(=C(C=C2)OC(C3=CC=C(C=C3)OC(C)=O)=O)OC

To be defined

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 253
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,