Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Dehydrodiveratric Acid

Graphical representations:

Dehydrodiveratric acid image

View large 3D structure

Molecular Formula: C18 H18 O8

Natural Isotopic Abundance Mass: 362.33072

Mono-Isotopic Molecular Masses:

  • C12N14: 362.1001675546
  • C13N14: 380.160554635
  • C12N15: 362.1001675546
  • C13N15: 380.160554635

InChI String: InChI=1S/C18H18O8/c1-23-13-7-9(17(19)20)5-11(15(13)25-3)12-6-10(18(21)22)8-14(24-2)16(12)26-4/h5-8H,1-4H3,(H,19,20)(H,21,22)

Canonical and Isomeric SMILES: COC1=CC(=CC(=C1OC)C2=C(C(=CC(=C2)C(O)=O)OC)OC)C(O)=O

Dehydrodiveratric acid

PubChem Substance (SID):   111678069
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 72
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,