Biological Magnetic Resonance Data Bank

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

P-Methoxy Coumaryl Alcohol Acetate synonyms

p-Methoxy coumaryl alcohol acetate; 4-methoxy cinnamyl alcohol acetate


Graphical representations:

p-Methoxy coumaryl alcohol acetate image

View large 3D structure

Molecular Formula: C12 H14 O3

Natural Isotopic Abundance Mass: 206.23776

Mono-Isotopic Molecular Masses:

  • C12N14: 206.0942943157
  • C13N14: 218.1345523693
  • C12N15: 206.0942943157
  • C13N15: 218.1345523693

InChI String: InChI=1S/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3/b4-3+

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

p-Methoxy coumaryl alcohol acetate

PubChem Substance (SID):   111678015
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 220
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,