BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Chalcone

Graphical representations:

chalcone image

Molecular Formula: C15 H12 O

Natural Isotopic Abundance Mass: 208.25518

Mono-Isotopic Molecular Masses:

  • C12N14: 208.0888150073
  • C13N14: 223.1391375743
  • C12N15: 208.0888150073
  • C13N15: 223.1391375743

InCHi String: InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+

canonical SMILES: C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2

isomeric SMILES: C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(E)-1,3-diphenylprop-2-en-1-one

PUBCHEM iupac CAS NAME
(E)-1,3-diphenyl-2-propen-1-one

PubChem Substance (SID):   111677840   48422037   17396581
PubChem Compound (CID):   637760
KEGG: Compound ID   C01484
CAS Registry IDs:   94-41-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 11970_FLUKA   ChEBI CHEBI:48965   EPA DSSTox 22531   BindingDB 29143   NIST Chemistry WebBook 1722821931   Comparative Toxicogenomics Database D002599   NIST 2168011149   MMCD cq_00974   MDL MFCD00003082

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.