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_134 image

View large 3D structure

Molecular Formula: C20 H26 O8

Natural Isotopic Abundance Mass: 394.41564

Mono-Isotopic Molecular Masses:

  • C12N14: 394.1627678114
  • C13N14: 414.2298645674
  • C12N15: 394.1627678114
  • C13N15: 414.2298645674

InChI String: InChI=1S/C20H26O8/c1-11(22)13-8-16(26-3)20(17(9-13)27-4)28-18(10-21)19(24)12-5-6-14(23)15(7-12)25-2/h5-9,11,18-19,21-24H,10H2,1-4H3/t11-,18+,19+/m0/s1

Canonical and Isomeric SMILES: SMILES_STRING


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 134
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,