Marvin  09070714442D          

 13 13  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  7  1  0  0  0  0
  4  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  2  0  0  0  0
  5  2  1  0  0  0  0
  5 10  2  0  0  0  0
  3  6  2  0  0  0  0
  6  5  1  0  0  0  0
  7 13  1  0  0  0  0
 13  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <ID>
CHEBI:35796

> <NAME>
2-prenyl-1,4-benzoquinone

> <DEFINITION>
A member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogen at position 2 has been replaced by a prenyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:26252; CHEBI:8398

> <SYNONYM>
Prenylbenzoquinone; 2-(3-methylbut-2-en-1-yl)-1,4-benzoquinone

> <IUPAC_NAME>
2-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione

> <FORMULA>
C11H12O2

> <MASS>
176.21178

> <MONOISOTOPIC_MASS>
176.08373

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C11H12O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3,5-7H,4H2,1-2H3

> <INCHIKEY>
PJERCKGJJBCWEC-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1863833

> <CAS_REGISTRY_NUMBER>
5594-02-5

> <KEGG_COMPOUND_ACCESSION>
C10389

> <KNAPSACK_ACCESSION>
C00002853

$$$$