CDK     1023151741

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0012    3.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    3.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0 
  4  3  1  0  0  0  0 
  4  5  2  0  0  0  0 
  6  5  1  0  0  0  0 
  8  7  1  0  0  0  0 
  9  2  1  0  0  0  0 
  9  7  1  0  0  0  0 
 10  6  1  0  0  0  0 
 10  9  2  0  0  0  0 
 11  8  1  0  0  0  0 
 11 10  1  0  0  0  0 
 12 11  2  0  0  0  0 
M  END
> <ID>
CHEBI:88585

> <NAME>
trans-Jasmone

> <STAR>
2

> <SYNONYM>
3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one; 3-Methyl-2-(2E)-2-penten-1-yl-2-Cyclopenten-1-one; 2-Cyclopenten-1-one, 3-methyl-2-(2-pentenyl)-, (E)- (8CI); (E)-Jasmone

> <FORMULA>
C11H16O

> <MASS>
164.245

> <MONOISOTOPIC_MASS>
164.12012

> <CHARGE>
0

> <SMILES>
CC/C=C/CC1=C(C)CCC1=O

> <INCHI>
InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4+

> <INCHIKEY>
XMLSXPIVAXONDL-SNAWJCMRSA-N

> <CAS_REGISTRY_NUMBER>
6261-18-3

> <WIKIPEDIA_ACCESSION>
Jasmone

> <PUBMED_CITATION>
20809147

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