Biological Magnetic Resonance Data Bank

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


Dibenzodioxicin synonyms



Graphical representations:

dibenzodioxicin image

View large 3D structure

Molecular Formula: C39 H44 O16

Natural Isotopic Abundance Mass: 768.75706

Mono-Isotopic Molecular Masses:

  • C12N14: 768.262935366
  • C13N14: 807.3937740402
  • C12N15: 768.262935366
  • C13N15: 807.3937740402

InChI String: InChI=1/C30H36O9/c1-6-21(32)17-10-19-20-11-18(22(33)7-2)14-26(37-5)30(20)39-28(16-8-9-23(34)24(12-16)35-3)27(15-31)38-29(19)25(13-17)36-4/h8-14,21-22,27-28,31-34H,6-7,15H2,1-5H3

Canonical and Isomeric SMILES: CCC(C1=CC3=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C=C2)O)OC)OC4=C3C=C(C=C4OC)C(CC)O)O


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 277
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,