Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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3,4,5-trimethoxy Cinnamic Acid

3,4,5-trimethoxy Cinnamic Acid synonyms

3,4,5-trimethoxy cinnamic acid


Graphical representations:

3,4,5-trimethoxy cinnamic acid image

View large 3D structure

Molecular Formula: C12 H14 O5

Natural Isotopic Abundance Mass: 238.23656

Mono-Isotopic Molecular Masses:

  • C12N14: 238.0841235599
  • C13N14: 250.1243816135
  • C12N15: 238.0841235599
  • C13N15: 250.1243816135

InChI String: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+

Canonical and Isomeric SMILES: COC1=C(C(=CC(=C1)C=CC(O)=O)OC)OC

3,4,5-trimethoxy cinnamic acid

PubChem Substance (SID):   111678060
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 63
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,