Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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2-(4-Acetyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)ethanone synonyms



Graphical representations:

2-(4-Acetyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)ethanone image

View large 3D structure

Molecular Formula: C21 H24 O8

Natural Isotopic Abundance Mass: 404.41046

Mono-Isotopic Molecular Masses:

  • C12N14: 404.1471177472
  • C13N14: 425.217569341
  • C12N15: 404.1471177472
  • C13N15: 425.217569341

InChI String: InChI=1S/C21H24O8/c1-12(22)13-7-18(26-4)21(19(8-13)27-5)29-11-15(23)14-9-16(24-2)20(28-6)17(10-14)25-3/h7-10H,11H2,1-6H3

Canonical and Isomeric SMILES: CC(C1=CC(=C(C(=C1)OC)OCC(C2=CC(=C(C(=C2)OC)OC)OC)=O)OC)=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 53
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,