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_246 synonyms



Graphical representations:

lignin_cw_compound_246 image

View large 3D structure

Molecular Formula: C24 H28 O10

Natural Isotopic Abundance Mass: 476.47312

Mono-Isotopic Molecular Masses:

  • C12N14: 476.1682471198
  • C13N14: 500.248763227
  • C12N15: 476.1682471198
  • C13N15: 500.248763227

InChI String: InChI=1S/C24H28O10/c1-13-8-17(28-4)24(18(9-13)29-5)34-21(12-32-14(2)25)22(27)16-10-19(30-6)23(33-15(3)26)20(11-16)31-7/h8-11,21H,12H2,1-7H3/t21-/m1/s1

Canonical and Isomeric SMILES: CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=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 246
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,