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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:51:53 UTC

Update Date

2023-02-21 17:22:40 UTC

HMDB ID

HMDB0032797

Secondary Accession Numbers

HMDB32797

Metabolite Identification

Common Name

Jasmonic acid

Description

Jasmonic acid, also known as jasmonate, belongs to the class of organic compounds known as jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety. Based on a literature review a significant number of articles have been published on Jasmonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032797
     RDKit          3D
Jasmonic acid
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.3761    0.8764   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    0.5926   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804   -0.7849   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -1.1773    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -0.2055    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.4120    0.0048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1661   -1.8227    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -2.7724   -0.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -1.8336    1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -0.5562    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    0.3892    0.7028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7476    0.9265   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    1.7942   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144    2.9416   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    1.3312   -2.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    1.2131    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    1.7294   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469    0.0174   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542    1.3976   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620    0.7393   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745   -1.6162   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -2.2753    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    0.8373    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.4863    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -0.1455   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -1.8557    2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -2.7205    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -0.1477    2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -0.7289    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    1.2340    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390    0.1192   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556    1.5305    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567    1.8712   -3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  6
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  1
 12 31  1  0
 12 32  1  0
 15 33  1  0
M  END


  Mrv1652309272007362D          

 15 15  0  0  0  0            999 V2000
 9999.3011 9999.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3011 9998.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5868 9998.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0154 9998.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.561010000.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.275110000.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.099510000.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.814610000.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.529810000.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.193710001.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.175310001.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.507910000.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7628 9999.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5878 9999.7745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.842710000.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14  1  1  1  0  0  0
 15  5  1  6  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032797

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
ZNJFBWYDHIGLCU-HWKXXFMVSA-N

> <FORMULA>
C12H18O3

> <MOLECULAR_WEIGHT>
210.2695

> <EXACT_MASS>
210.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.928474980220432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.4143108776666664

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.714081549780867

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4223839862661904

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
58.55650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
jasmonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032797
     RDKit          3D
Jasmonic acid
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.3761    0.8764   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    0.5926   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804   -0.7849   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -1.1773    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -0.2055    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.4120    0.0048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1661   -1.8227    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -2.7724   -0.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -1.8336    1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -0.5562    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    0.3892    0.7028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7476    0.9265   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    1.7942   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144    2.9416   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    1.3312   -2.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    1.2131    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    1.7294   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469    0.0174   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542    1.3976   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620    0.7393   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745   -1.6162   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -2.2753    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    0.8373    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.4863    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -0.1455   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -1.8557    2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -2.7205    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -0.1477    2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -0.7289    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    1.2340    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390    0.1192   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556    1.5305    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567    1.8712   -3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  6
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  1
 12 31  1  0
 12 32  1  0
 15 33  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8665.3628665.504   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8665.3628663.964   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8664.0298663.196   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8666.6958663.196   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8665.8478668.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8667.1808667.693   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8668.7198667.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8670.0548668.462   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8671.3898667.693   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8663.2958670.174   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8663.2618668.616   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8662.0158667.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8662.4918666.246   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8664.0318666.246   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8664.5068667.710   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    6   15                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   12   15   10                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15    1                                                  
CONECT   15   11   14    5                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0032797
HETATM    1  C1  UNL     1       4.376   0.876  -0.192  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.003   0.593  -0.774  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.580  -0.785  -0.624  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.514  -1.177   0.023  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.613  -0.206   0.685  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.754  -0.412   0.005  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.166  -1.823   0.238  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.990  -2.772  -0.495  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.839  -1.834   1.555  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.614  -0.556   1.568  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.824   0.389   0.703  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.748   0.927  -0.380  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.025   1.794  -1.344  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.714   2.942  -0.978  1.00  0.00           O  
HETATM   15  O3  UNL     1      -1.715   1.331  -2.600  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.309   1.213   0.866  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.798   1.729  -0.761  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.047   0.017  -0.337  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.354   1.398  -0.486  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.162   0.739  -1.898  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.174  -1.616  -1.076  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.264  -2.275   0.085  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.888   0.837   0.580  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.412  -0.486   1.750  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.631  -0.145  -1.042  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.094  -1.856   2.383  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.500  -2.720   1.666  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.743  -0.148   2.606  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.650  -0.729   1.163  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.438   1.234   1.281  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.239   0.119  -0.947  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.556   1.531   0.083  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.257   1.871  -3.305  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4    4   21
CONECT    4    5   22
CONECT    5    6   23   24
CONECT    6    7   11   25
CONECT    7    8    8    9
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30
CONECT   12   13   31   32
CONECT   13   14   14   15
CONECT   15   33
END

HMDB0032797
     RDKit          3D
Jasmonic acid
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.3761    0.8764   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    0.5926   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804   -0.7849   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -1.1773    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -0.2055    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.4120    0.0048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1661   -1.8227    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -2.7724   -0.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -1.8336    1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -0.5562    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    0.3892    0.7028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7476    0.9265   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    1.7942   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144    2.9416   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    1.3312   -2.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    1.2131    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    1.7294   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469    0.0174   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542    1.3976   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620    0.7393   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745   -1.6162   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -2.2753    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    0.8373    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.4863    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -0.1455   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -1.8557    2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -2.7205    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -0.1477    2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -0.7289    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    1.2340    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390    0.1192   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556    1.5305    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567    1.8712   -3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  6
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  1
 12 31  1  0
 12 32  1  0
 15 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Jasmonic acid	ChEBI
(1R,2R)-3-oxo-2-(2Z)-2-Penten-ylcyclopentanacetic acid	ChEBI
(1R,2R)-3-oxo-2-(Pent-2Z-enyl)-cyclopentaneacetic acid	ChEBI
2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate	ChEBI
Jasmonate	ChEBI
{(1R,2R)-3-oxo-2-[(Z)pent-2-enyl]cyclopent-2-enyl}acetic acid	Kegg
(-)-Jasmonate	Kegg
(1R,2R)-3-oxo-2-(2Z)-2-Penten-ylcyclopentanacetate	Generator
(1R,2R)-3-oxo-2-(Pent-2Z-enyl)-cyclopentaneacetate	Generator
2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetic acid	Generator
{(1R,2R)-3-oxo-2-[(Z)pent-2-enyl]cyclopent-2-enyl}acetate	Generator
7-Epi-jasmonic acid	MeSH
(Z)-trans-3-Oxo-2-(2-pentenyl)-cyclopentaneacetic acid	PhytoBank
[1R-[1alpha,2beta(Z)]]-3-Oxo-2-(2-pentenyl)-cyclopentaneacetic acid	PhytoBank
[1R-[1α,2β(Z)]]-3-Oxo-2-(2-pentenyl)-cyclopentaneacetic acid	PhytoBank
(1R,2R)-3-Oxo-2-(2Z)-2-pentenyl-cyclopentaneacetic acid	PhytoBank
(1R,2R)-3-Oxo-2-(2Z)-2-penten-1-ylcyclopentaneacetic acid	PhytoBank
(1R,2R)-Jasmonic acid	PhytoBank
(3R,7R)(-)-Jasmonic acid	PhytoBank
JA	PhytoBank

Chemical Formula

C₁₂H₁₈O₃

Average Molecular Weight

210.2695

Monoisotopic Molecular Weight

210.125594442

IUPAC Name

2-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetic acid

Traditional Name

jasmonic acid

CAS Registry Number

6894-38-8

SMILES

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

InChI Identifier

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

InChI Key

ZNJFBWYDHIGLCU-HWKXXFMVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Jasmonic acids

Alternative Parents

Substituents

Jasmonic acid
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

oxo monocarboxylic acid (CHEBI:18292 )
Jasmonic acids (C08491 )
Fatty acids (C08491 )
Jasmonic acids (LMFA02020001 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032797)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032797)

Source

Endogenous

Endogenous (HMDB: HMDB0032797)

Plant

Animal

Animal (HMDB: HMDB0032797)

Exogenous

Food

Food (HMDB: HMDB0032797)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Exogenous (HMDB: HMDB0032797)

Process

Role

Industrial application

Agriculture

Pesticide

Fungicide (HMDB: HMDB0032797)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032797)

Biological role

Energy source (HMDB: HMDB0032797)
Phytohormonal (HMDB: HMDB0032797)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	742.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.92 g/L	ALOGPS
logP	2.36	ALOGPS
logP	2.41	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.56 m³·mol⁻¹	ChemAxon
Polarizability	22.93 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	152.827	31661259
DarkChem	[M-H]-	146.595	31661259
DeepCCS	[M+H]+	154.594	30932474
DeepCCS	[M-H]-	152.23	30932474
DeepCCS	[M-2H]-	185.116	30932474
DeepCCS	[M+Na]+	160.682	30932474
AllCCS	[M+H]+	149.9	32859911
AllCCS	[M+H-H2O]+	146.1	32859911
AllCCS	[M+NH4]+	153.5	32859911
AllCCS	[M+Na]+	154.5	32859911
AllCCS	[M-H]-	152.7	32859911
AllCCS	[M+Na-2H]-	153.4	32859911
AllCCS	[M+HCOO]-	154.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.11 minutes	32390414
Predicted by Siyang on May 30, 2022	12.2113 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.09 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2080.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	306.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	147.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	493.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	432.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	73.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1054.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	406.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1197.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	297.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	354.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	341.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	233.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	25.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Jasmonic acid	CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O	3026.1	Standard polar	33892256
Jasmonic acid	CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O	1680.6	Standard non polar	33892256
Jasmonic acid	CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O	1714.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Jasmonic acid,1TMS,isomer #1	CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O[Si](C)(C)C	1780.3	Semi standard non polar	33892256
Jasmonic acid,1TMS,isomer #2	CC/C=C\CC1=C(O[Si](C)(C)C)CC[C@@H]1CC(=O)O	1865.7	Semi standard non polar	33892256
Jasmonic acid,1TMS,isomer #3	CC/C=C\C[C@H]1C(O[Si](C)(C)C)=CC[C@@H]1CC(=O)O	1838.4	Semi standard non polar	33892256
Jasmonic acid,2TMS,isomer #1	CC/C=C\CC1=C(O[Si](C)(C)C)CC[C@@H]1CC(=O)O[Si](C)(C)C	1875.3	Semi standard non polar	33892256
Jasmonic acid,2TMS,isomer #1	CC/C=C\CC1=C(O[Si](C)(C)C)CC[C@@H]1CC(=O)O[Si](C)(C)C	1903.8	Standard non polar	33892256
Jasmonic acid,2TMS,isomer #2	CC/C=C\C[C@H]1C(O[Si](C)(C)C)=CC[C@@H]1CC(=O)O[Si](C)(C)C	1864.3	Semi standard non polar	33892256
Jasmonic acid,2TMS,isomer #2	CC/C=C\C[C@H]1C(O[Si](C)(C)C)=CC[C@@H]1CC(=O)O[Si](C)(C)C	1907.1	Standard non polar	33892256
Jasmonic acid,1TBDMS,isomer #1	CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O[Si](C)(C)C(C)(C)C	2017.5	Semi standard non polar	33892256
Jasmonic acid,1TBDMS,isomer #2	CC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]1CC(=O)O	2117.4	Semi standard non polar	33892256
Jasmonic acid,1TBDMS,isomer #3	CC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]1CC(=O)O	2079.3	Semi standard non polar	33892256
Jasmonic acid,2TBDMS,isomer #1	CC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]1CC(=O)O[Si](C)(C)C(C)(C)C	2337.2	Semi standard non polar	33892256
Jasmonic acid,2TBDMS,isomer #1	CC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]1CC(=O)O[Si](C)(C)C(C)(C)C	2288.6	Standard non polar	33892256
Jasmonic acid,2TBDMS,isomer #2	CC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]1CC(=O)O[Si](C)(C)C(C)(C)C	2310.3	Semi standard non polar	33892256
Jasmonic acid,2TBDMS,isomer #2	CC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]1CC(=O)O[Si](C)(C)C(C)(C)C	2182.7	Standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Jasmonic_acid

METLIN ID

Not Available

PubChem Compound

5281166

PDB ID

Not Available

ChEBI ID

18292

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1459291

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Rossard S, Roblin G, Atanassova R: Ergosterol triggers characteristic elicitation steps in Beta vulgaris leaf tissues. J Exp Bot. 2010 Jun;61(6):1807-16. doi: 10.1093/jxb/erq047. Epub 2010 Mar 19. [PubMed:20304987 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Jasmonic acid (HMDB0032797)

MOL for HMDB0032797 (Jasmonic acid)

3D MOL for HMDB0032797 (Jasmonic acid)

3D SDF for HMDB0032797 (Jasmonic acid)

3D-SDF for HMDB0032797 (Jasmonic acid)

PDB for HMDB0032797 (Jasmonic acid)

3D PDB for HMDB0032797 (Jasmonic acid)

SMILES for HMDB0032797 (Jasmonic acid)

INCHI for HMDB0032797 (Jasmonic acid)

Structure for HMDB0032797 (Jasmonic acid)

3D Structure for HMDB0032797 (Jasmonic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized