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_2026 image

View large 3D structure

Molecular Formula: C20 H18 O7

Natural Isotopic Abundance Mass: 370.35272

Mono-Isotopic Molecular Masses:

  • C12N14: 370.1052529325
  • C13N14: 390.1723496885
  • C12N15: 370.1052529325
  • C13N15: 390.1723496885

InChI String: InChI=1/C20H18O7/c1-24-13-5-8(3-4-11(13)21)17-16-15-18(26-17)9-6-12(22)14(25-2)7-10(9)19(15)27-20(16)23/h3-7,15-19,21-22H,1-2H3/t15-,16+,17-,18-,19+/m0/s1

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)[C@H]5[C@H]4[C@H]3[C@H](C2=CC(=C(C=C2[C@H]3OC4=O)OC)O)O5)O

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 2026
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,