Biological Magnetic Resonance Data Bank

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

guaiacyl chalcone


Graphical representations:

guaiacyl_chalcone image

View large 3D structure

Molecular Formula: C17 H18 O5

Natural Isotopic Abundance Mass: 302.32182

Mono-Isotopic Molecular Masses:

  • C12N14: 302.1154236883
  • C13N14: 319.1724559309
  • C12N15: 302.1154236883
  • C13N15: 319.1724559309

InChI String: InChI=1S/C17H18O5/c1-21-16-9-11(4-7-14(16)19)3-6-13(18)12-5-8-15(20)17(10-12)22-2/h3-10,13,18-20H,1-2H3/b6-3+

Canonical and Isomeric SMILES: C1(=C(C(=C(C(=C1[H])OC([H])([H])[H])O[H])[H])[H])C(\C(=C(\C2=C(C(=C(C(=C2[H])OC([H])([H])[H])O[H])[H])[H])[H])[H])(O[H])[H]

guaiacyl chalcone

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 301
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,