BMRB

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 Benzoate

Graphical representations:

coniferyl benzoate image

View large 3D structure

Molecular Formula: C17 H16 O4

Natural Isotopic Abundance Mass: 284.30654

Mono-Isotopic Molecular Masses:

  • C12N14: 284.104859002
  • C13N14: 301.1618912446
  • C12N15: 284.104859002
  • C13N15: 301.1618912446

InChI String: InChI=1S/C17H16O4/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14/h2-10,12,18H,11H2,1H3/b6-5+

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

Beilstein
coniferyl benzoate

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 2010
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, https://www.nature.com/articles/sdata201773