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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Acetylated Ferulic Acid

Acetylated Ferulic Acid synonyms

Acetylated ferulic acid; 4-acetoxy-3-methoxycinnamic acid

Wikipedia:

Graphical representations:

Acetylated ferulic acid image

View large 3D structure

Molecular Formula: C12 H12 O5

Natural Isotopic Abundance Mass: 236.22068

Mono-Isotopic Molecular Masses:

  • C12N14: 236.0684734957
  • C13N14: 248.1087315493
  • C12N15: 236.0684734957
  • C13N15: 248.1087315493

InChI String: InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+

Canonical and Isomeric SMILES: CC(=O)OC1=C(C=C(C=C1)C=CC(O)=O)OC

Beilstein
Acetylated ferulic acid

PubChem Substance (SID):   111677942
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 108
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