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_2030 image

View large 3D structure

Molecular Formula: C24 H24 O9

Natural Isotopic Abundance Mass: 456.44196

Mono-Isotopic Molecular Masses:

  • C12N14: 456.1420323693
  • C13N14: 480.2225484765
  • C12N15: 456.1420323693
  • C13N15: 480.2225484765

InChI String: InChI=1S/C24H24O9/c1-12(25)31-17-7-5-14(9-19(17)28-3)22-16-11-30-23(21(16)24(27)33-22)15-6-8-18(32-13(2)26)20(10-15)29-4/h5-10,16,21-23H,11H2,1-4H3/t16-,21+,22+,23-/m1/s1

Canonical and Isomeric SMILES: CC(=O)OC1=C(C=C(C=C1)C4C3COC(C2=CC(=C(C=C2)OC(C)=O)OC)C3C(=O)O4)OC

4-cis-8-cis-bis (4-hydroxy-3-methoxyphenyl)-3,7-dioxabicylclo[3-3-0] octan-2-one diacetate

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 2030
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,