Marvin  05270910032D          

 15 15  0  0  0  0            999 V2000
    1.6303   -1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -3.0747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4148   -2.2497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3754   -1.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -1.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571   -1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -3.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -3.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190   -2.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  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
  1  6  2  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <ID>
CHEBI:18473

> <NAME>
(-)-9,10-dihydrojasmonic acid

> <STAR>
3

> <SYNONYM>
2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid; (-)-dihydrojasmonic acid

> <IUPAC_NAME>
[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid

> <FORMULA>
C12H20O3

> <MASS>
212.28540

> <MONOISOTOPIC_MASS>
212.14124

> <CHARGE>
0

> <SMILES>
CCCCC[C@@H]1[C@H](CCC1=O)CC(O)=O

> <INCHI>
InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m1/s1

> <INCHIKEY>
PQEYTAGBXNEUQL-NXEZZACHSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2726137

$$$$