Marvin  09041211372D          

 14 14  0  0  0  0            999 V2000
   -2.2142    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325    1.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853    1.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <ID>
CHEBI:67251

> <NAME>
beta-damascenone

> <DEFINITION>
A cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group.

> <STAR>
3

> <SYNONYM>
trans-damascenone; trans-beta-damascenone; damascenone; beta-(E)-damascenone; (E)-beta-damascenone; (E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one; (E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one; (2E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one

> <IUPAC_NAME>
(2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one

> <FORMULA>
C13H18O

> <MASS>
190.28140

> <MONOISOTOPIC_MASS>
190.13577

> <CHARGE>
0

> <SMILES>
C\C=C\C(=O)C1=C(C)C=CCC1(C)C

> <INCHI>
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+

> <INCHIKEY>
POIARNZEYGURDG-FNORWQNLSA-N

> <CAS_REGISTRY_NUMBER>
23726-93-4

> <REAXYS_REGISTRY_NUMBER>
2046080

> <CHEMIDPLUS>
23726-93-4

> <NIST_CHEMISTRY_WEBBOOK>
23726-93-4

> <WIKIPEDIA_ACCESSION>
Damascenone

> <PUBMED_CITATION>
21254776; 21417409; 21831389; 21866982; 22324474; 22474978; 22489542; 22663147; 22890807

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