Mrv0541 04171413362D          

 16 16  0  0  0  0            999 V2000
    5.9633   -3.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918   -2.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -3.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -3.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -3.6297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8981   -4.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2307   -3.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856   -2.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -2.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461   -3.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -4.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -5.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -6.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3610   -3.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -6.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  6  0  0  0
  6  5  1  0  0  0  0
  9  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6 11  1  1  0  0  0
  8  7  1  0  0  0  0
 10  7  2  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <ID>
CHEBI:15929

> <NAME>
(-)-methyl jasmonate

> <DEFINITION>
A jasmonate ester that is the methyl ester of jasmonic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6879; CHEBI:14602; CHEBI:25243

> <SYNONYM>
Methyl jasmonate; methyl (-)-jasmonate; methyl (-)-jasmonate; 3-oxo-2-(2-pentenyl)cyclopentaneacetic acid methyl ester; (-)-Methyl jasmonate

> <IUPAC_NAME>
methyl {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate

> <FORMULA>
C13H20O3

> <MASS>
224.29610

> <MONOISOTOPIC_MASS>
224.14124

> <CHARGE>
0

> <SMILES>
CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O

> <INCHI>
InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1

> <INCHIKEY>
GEWDNTWNSAZUDX-WQMVXFAESA-N

> <CAS_REGISTRY_NUMBER>
1211-29-6

> <REAXYS_REGISTRY_NUMBER>
4232548

> <CHEMIDPLUS>
1211-29-6

> <KEGG_COMPOUND_ACCESSION>
C11512

> <KNAPSACK_ACCESSION>
C00000219

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA02020010

> <METACYC_ACCESSION>
CPD1F-2

> <WIKIPEDIA_ACCESSION>
Methyl_jasmonate

> <PUBMED_CITATION>
17043086; 18038760; 24497113

$$$$