Biological Magnetic Resonance Data Bank

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

Coumaryl Alcohol Acetate synonyms

4-hydroxy cinnamyl alcohol diacetate; Coumaryl alcohol acetate


Graphical representations:

Coumaryl alcohol acetate image

View large 3D structure

Molecular Formula: C13 H14 O4

Natural Isotopic Abundance Mass: 234.24786

Mono-Isotopic Molecular Masses:

  • C12N14: 234.0892089378
  • C13N14: 247.1328218292
  • C12N15: 234.0892089378
  • C13N15: 247.1328218292

InChI String: InChI=1S/C13H14O4/c1-10(14)16-9-3-4-12-5-7-13(8-6-12)17-11(2)15/h3-8H,9H2,1-2H3/b4-3+

Canonical and Isomeric SMILES: CC(=O)OCC=CC1=CC=C(C=C1)OC(C)=O

Coumaryl alcohol acetate

PubChem Substance (SID):   111678017
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 222
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,