Biological Magnetic Resonance Data Bank

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

Graphical representations:

coniferyl p-coumarate image

View large 3D structure

Molecular Formula: C19 H18 O5

Natural Isotopic Abundance Mass: 326.34322

Mono-Isotopic Molecular Masses:

  • C12N14: 326.1154236883
  • C13N14: 345.1791656065
  • C12N15: 326.1154236883
  • C13N15: 345.1791656065

InChI String: InChI=1S/C19H18O5/c1-23-18-13-15(6-10-17(18)21)3-2-12-24-19(22)11-7-14-4-8-16(20)9-5-14/h2-11,13,20-21H,12H2,1H3/b3-2+,11-7+

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

coniferyl p-coumarate

PubChem Substance (SID):   111678079
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 2009
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,