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_3021 image

View large 3D structure

Molecular Formula: C33 H34 O10

Natural Isotopic Abundance Mass: 590.61706

Mono-Isotopic Molecular Masses:

  • C12N14: 590.2151973124
  • C13N14: 623.3259069598
  • C12N15: 590.2151973124
  • C13N15: 623.3259069598

InChI String: InChI=1S/C33H34O10/c1-22(34)41-21-30(42-26-13-6-23(7-14-26)10-18-31(35)39-4)33(25-12-17-28(37-2)29(20-25)38-3)43-27-15-8-24(9-16-27)11-19-32(36)40-5/h6-20,30,33H,21H2,1-5H3/b18-10+,19-11+/t30-,33-/m1/s1

Canonical and Isomeric SMILES: CC(=O)OCC(C(C1=CC(=C(C=C1)OC)OC)OC2=CC=C(C=C2)C=CC(=O)OC)OC3=CC=C(C=C3)C=CC(=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 3021
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,