Ketcher 11151611562D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
    6.7003   -5.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7003   -6.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5652   -7.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4302   -6.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4302   -5.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5652   -5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354   -7.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2951   -7.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2951   -6.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1600   -6.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249   -6.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977   -6.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9074   -7.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7568   -6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7763   -8.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0416   -8.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5652   -6.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  6  1  0     0  0
  2  3  1  0     0  0
  2  7  1  0     0  0
  3  4  1  0     0  0
  3 17  1  0     0  0
  4  5  1  0     0  0
  4  8  1  0     0  0
  4  9  1  0     0  0
  5  6  1  0     0  0
  5 17  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 12 14  1  0     0  0
 13 15  1  0     0  0
 13 16  2  0     0  0
M  END
> <ID>
CHEBI:131505

> <NAME>
alpha-bergamotenoic acid

> <DEFINITION>
A sesquiterpenoid that is α-bergamotene in which one of the methyl groups attached to the exocyclic C=C double bond has been oxidised to form the corresponding carboxylic acid.

> <STAR>
3

> <SYNONYM>
(Z)-alpha-bergamotenoic acid

> <IUPAC_NAME>
(2Z)-5-(2,6-dimethylbicyclo[3.1.1]hept-2-en-6-yl)-2-methylpent-2-enoic acid

> <FORMULA>
C15H22O2

> <MASS>
234.335

> <MONOISOTOPIC_MASS>
234.16198

> <CHARGE>
0

> <SMILES>
C1=C(C2C(C(C1)C2)(C)CC/C=C(\C(O)=O)/C)C

> <INCHI>
InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17)/b11-5-

> <INCHIKEY>
CTORLPNPQPAKGI-WZUFQYTHSA-N

> <CAS_REGISTRY_NUMBER>
124439-27-6

$$$$