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:

Dehydrodivanillin image

View large 3D structure

Molecular Formula: C16 H14 O6

Natural Isotopic Abundance Mass: 302.27876

Mono-Isotopic Molecular Masses:

  • C12N14: 302.079038182
  • C13N14: 318.1327155868
  • C12N15: 302.079038182
  • C13N15: 318.1327155868

InChI String: InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3

Canonical and Isomeric SMILES: COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=O)OC)O)C=O


PubChem Substance (SID):   111677922
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 28
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,