Ketcher 03292113102D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    7.2283   -4.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0204   -3.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793   -4.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851   -4.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341   -4.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250   -4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -4.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -3.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -3.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -4.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250   -5.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -6.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -7.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250   -7.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5911   -7.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  6     0  0
  6  5  1  0     0  0
  9  5  1  0     0  0
  7  6  1  0     0  0
  6 11  1  1     0  0
  8  7  1  0     0  0
 10  7  2  0     0  0
  9  8  1  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14 13  1  0     0  0
 14 15  1  0     0  0
M  END
> <ID>
CHEBI:18292

> <NAME>
jasmonic acid

> <DEFINITION>
An oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:95; CHEBI:14486; CHEBI:18487

> <SYNONYM>
Jasmonic acid; Jasmonate; 2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate; (1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid; (1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid; (-)-Jasmonic acid; (-)-jasmonic acid

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

> <FORMULA>
C12H18O3

> <MASS>
210.273

> <MONOISOTOPIC_MASS>
210.12559

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1

> <INCHIKEY>
ZNJFBWYDHIGLCU-HWKXXFMVSA-N

> <CAS_REGISTRY_NUMBER>
6894-38-8

> <REAXYS_REGISTRY_NUMBER>
2692609

> <CHEMIDPLUS>
6894-38-8

> <KEGG_COMPOUND_ACCESSION>
C08491

> <KNAPSACK_ACCESSION>
C00000218

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA02020001

> <PDBECHEM_ACCESSION>
JAA

> <WIKIPEDIA_ACCESSION>
Jasmonic_acid

> <PUBMED_CITATION>
17470145; 19704561; 28223489; 33516967

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