Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Sinapyl P-coumarate

Sinapyl P-coumarate synonyms

Sinapyl p-coumarate


Graphical representations:

Sinapyl p-coumarate image

View large 3D structure

Molecular Formula: C20 H20 O6

Natural Isotopic Abundance Mass: 356.3692

Mono-Isotopic Molecular Masses:

  • C12N14: 356.1259883746
  • C13N14: 376.1930851306
  • C12N15: 356.1259883746
  • C13N15: 376.1930851306

InChI String: InChI=1S/C20H20O6/c1-24-17-12-15(13-18(25-2)20(17)23)4-3-11-26-19(22)10-7-14-5-8-16(21)9-6-14/h3-10,12-13,21,23H,11H2,1-2H3/b4-3+,10-7+

Canonical and Isomeric SMILES: COC1=C(C(=CC(=C1)C=CCOC(C=CC2=CC=C(C=C2)O)=O)OC)O

Sinapyl p-coumarate

PubChem Substance (SID):   111678081
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 2065
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,