BMRB

Biological Magnetic Resonance Data Bank


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

Acetylated Coumaric Acid

Acetylated Coumaric Acid bmse010066 - Data

Acetylated Coumaric Acid synonyms

acetylated coumaric acid; (E)-4-acetoxycinnamic acid

Wikipedia:

Graphical representations:

acetylated coumaric acid image

View large 3D structure

Molecular Formula: C11 H10 O4

Natural Isotopic Abundance Mass: 206.1947

Mono-Isotopic Molecular Masses:

  • C12N14: 206.0579088094
  • C13N14: 217.0948120252
  • C12N15: 206.0579088094
  • C13N15: 217.0948120252

InChI String: InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+

Canonical and Isomeric SMILES: SMILES_STRING

Beilstein
acetylated coumaric acid

PubChem Substance (SID):   111677957
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 129
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