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_1010 image

View large 3D structure

Molecular Formula: C31 H30 O11

Natural Isotopic Abundance Mass: 578.5633

Mono-Isotopic Molecular Masses:

  • C12N14: 578.1788118061
  • C13N14: 609.2828117779
  • C12N15: 578.1788118061
  • C13N15: 609.2828117779

InChI String: InChI=1S/C31H30O11/c1-19(32)40-25-13-10-21(16-27(25)37-4)11-15-30(34)39-18-29(42-24-9-7-6-8-23(24)36-3)31(35)22-12-14-26(41-20(2)33)28(17-22)38-5/h6-17,29H,18H2,1-5H3/b15-11+/t29-/m1/s1

Canonical and Isomeric SMILES: CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)=O)OC3=CC=CC=C3OC)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 1010
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,