Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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345_trimethoxy_cinnamyl_alcohol synonyms

3,4,5-trimethoxy cinnamyl alcohol


Graphical representations:

345_trimethoxy_cinnamyl_alcohol image

View large 3D structure

Molecular Formula: C12 H16 O4

Natural Isotopic Abundance Mass: 224.25304

Mono-Isotopic Molecular Masses:

  • C12N14: 224.104859002
  • C13N14: 236.1451170556
  • C12N15: 224.104859002
  • C13N15: 236.1451170556

InChI String: InChI=1S/C12H16O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-5,7-8,13H,6H2,1-3H3/b5-4+

Canonical SMILES: C1(=CC(=C(C(=C1)OC)OC)OC)C=CCO

3,4,5-trimethoxy cinnamyl alcohol

PubChem Substance (SID):   n/a
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 302
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,