Marvin  04020814072D          

 16 17  0  0  0  0            999 V2000
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  2  1  2  0  0  0  0
 14  2  1  0  0  0  0
 11  3  2  0  0  0  0
  1  4  1  0  0  0  0
 12  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  3  1  0  0  0  0
  8  6  2  0  0  0  0
  5  7  2  0  0  0  0
  4  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <ID>
CHEBI:48965

> <NAME>
trans-chalcone

> <DEFINITION>
The trans-isomer of chalcone.

> <STAR>
3

> <SYNONYM>
trans-benzylideneacetophenone; trans-benzalacetophenone; phenyl trans-styryl ketone; phenyl (E)--2-phenylethenyl ketone; Benzylideneacetophenone; 1,3-Diphenyl-2-propen-1-one; (E)-chalcone; (E)-benzylideneacetophenone; (E)-1,3-diphenyl-2-propen-1-one; (2E)-1,3-diphenyl-2-propen-1-one

> <IUPAC_NAME>
(2E)-1,3-diphenylprop-2-en-1-one

> <FORMULA>
C15H12O

> <MASS>
208.25518

> <MONOISOTOPIC_MASS>
208.08882

> <CHARGE>
0

> <SMILES>
O=C(\C=C\c1ccccc1)c1ccccc1

> <INCHI>
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+

> <INCHIKEY>
DQFBYFPFKXHELB-VAWYXSNFSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
742765

> <CAS_REGISTRY_NUMBER>
94-41-7

> <GMELIN_REGISTRY_NUMBER>
556122

> <REAXYS_REGISTRY_NUMBER>
742765

> <CHEMIDPLUS>
614-47-1

> <KEGG_COMPOUND_ACCESSION>
C15589

> <NIST_CHEMISTRY_WEBBOOK>
614-47-1

> <WIKIPEDIA_ACCESSION>
Chalcone

> <PUBMED_CITATION>
20857221; 22428920; 24044691

$$$$