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_3010 image

View large 3D structure

Molecular Formula: C26 H28 O10

Natural Isotopic Abundance Mass: 500.49452

Mono-Isotopic Molecular Masses:

  • C12N14: 500.1682471198
  • C13N14: 526.2554729026
  • C12N15: 500.1682471198
  • C13N15: 526.2554729026

InChI String: InChI=1S/C26H28O10/c1-16(28)33-15-25(36-22-10-8-19(7-6-12-27)13-23(22)31-4)26(35-18(3)30)20-9-11-21(34-17(2)29)24(14-20)32-5/h6-14,25-26H,15H2,1-5H3/b7-6+/t25-,26-/m0/s1

Canonical and Isomeric SMILES: CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=CC=O)C=C2)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 3010
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,