Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Acetylated Sinapaldehyde

Acetylated Sinapaldehyde synonyms

Acetylated sinapaldehyde; 4-acetoxy-3,5-dimethoxycinnamaldehyde


Graphical representations:

Acetylated sinapaldehyde image

View large 3D structure

Molecular Formula: C13 H14 O5

Natural Isotopic Abundance Mass: 250.24726

Mono-Isotopic Molecular Masses:

  • C12N14: 250.0841235599
  • C13N14: 263.1277364513
  • C12N15: 250.0841235599
  • C13N15: 263.1277364513

InChI String: InChI=1S/C13H14O5/c1-9(15)18-13-11(16-2)7-10(5-4-6-14)8-12(13)17-3/h4-8H,1-3H3/b5-4+

Canonical and Isomeric SMILES: SMILES_STRING

Acetylated sinapaldehyde

PubChem Substance (SID):   111677970
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 155
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,