Marvin  11130615082D          

 12 12  0  0  0  0            999 V2000
   -1.1832   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.5750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2457   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <ID>
CHEBI:36999

> <NAME>
perillic acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:25936; CHEBI:29661

> <SYNONYM>
Perillic acid; 4-isopropenylcyclohex-1-enecarboxylic acid; 4-(1-methylethenyl)-1-cyclohexene-1-carboxylic acid

> <IUPAC_NAME>
4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid

> <FORMULA>
C10H14O2

> <MASS>
166.21696

> <MONOISOTOPIC_MASS>
166.09938

> <CHARGE>
0

> <SMILES>
CC(=C)C1CCC(=CC1)C(O)=O

> <INCHI>
InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)

> <INCHIKEY>
CDSMSBUVCWHORP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
7694-45-3

> <CHEMIDPLUS>
7694-45-3

> <KEGG_COMPOUND_ACCESSION>
C11924

> <KNAPSACK_ACCESSION>
C00010870

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0102090041

$$$$