BMRB

Biological Magnetic Resonance Data Bank


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

Acetosyringone Acetate synonyms

Acetosyringone acetate; 4-acetoxy-3,5-dimethoxy acetophenone

Wikipedia:

Graphical representations:

Acetosyringone acetate image

View large 3D structure

Molecular Formula: C12 H14 O5

Natural Isotopic Abundance Mass: 238.23656

Mono-Isotopic Molecular Masses:

  • C12N14: 238.0841235599
  • C13N14: 250.1243816135
  • C12N15: 238.0841235599
  • C13N15: 250.1243816135

InChI String: InChI=1S/C12H14O5/c1-7(13)9-5-10(15-3)12(17-8(2)14)11(6-9)16-4/h5-6H,1-4H3

Canonical and Isomeric SMILES: SMILES_STRING

Beilstein
Acetosyringone acetate

PubChem Substance (SID):   111677987
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 177
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, https://www.nature.com/articles/sdata201773