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_2015 image

View large 3D structure

Molecular Formula: C30 H34 O9

Natural Isotopic Abundance Mass: 538.58556

Mono-Isotopic Molecular Masses:

  • C12N14: 538.2202826903
  • C13N14: 568.3209278243
  • C12N15: 538.2202826903
  • C13N15: 568.3209278243

InChI String: InChI=1S/C30H34O9/c1-35-26-18-22(10-11-23(26)34)30(39-25-13-9-21(7-5-15-32)17-28(25)37-3)29(19-33)38-24-12-8-20(6-4-14-31)16-27(24)36-2/h4-13,16-18,29-34H,14-15,19H2,1-3H3/b6-4+,7-5+/t29-,30+/m0/s1

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)[C@H]([C@H](CO)OC2=C(C=C(C=CCO)C=C2)OC)OC3=C(C=C(C=CCO)C=C3)OC)O

Guaiacylglycerol-A,B-bis-coniferyl ether

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 2015
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,