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_1012 image

View large 3D structure

Molecular Formula: C30 H30 O10

Natural Isotopic Abundance Mass: 550.5532

Mono-Isotopic Molecular Masses:

  • C12N14: 550.183897184
  • C13N14: 580.284542318
  • C12N15: 550.183897184
  • C13N15: 580.284542318

InChI String: InChI=1S/C30H30O10/c1-19(31)38-23-13-9-21(10-14-23)11-16-29(33)37-18-28(40-25-8-6-5-7-24(25)35-3)30(34)22-12-15-26(39-20(2)32)27(17-22)36-4/h5-17,28,30,34H,18H2,1-4H3/b16-11+/t28-,30+/m1/s1

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

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 1012
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,