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_2049 synonyms



Graphical representations:

lignin_cw_compound_2049 image

View large 3D structure

Molecular Formula: C24 H22 O9

Natural Isotopic Abundance Mass: 454.42608

Mono-Isotopic Molecular Masses:

  • C12N14: 454.1263823051
  • C13N14: 478.2068984123
  • C12N15: 454.1263823051
  • C13N15: 478.2068984123

InChI String: InChI=1/C24H22O9/c1-29-18-6-14(11-25)4-5-17(18)32-22-10-16(13-27)9-21(31-3)24(22)33-20-8-15(12-26)7-19(30-2)23(20)28/h4-10,12-13,25,28H,11H2,1-3H3

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)CO)OC2=CC(=CC(=C2OC3=CC(=CC(=C3O)OC)C=O)OC)C=O

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 2049
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,