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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:52:14 UTC

Update Date

2021-09-24 05:52:14 UTC

HMDB ID

HMDB0303944

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(-)-jasmonoyl-L-isoleucine

Description

(-)-jasmonoyl-l-isoleucine belongs to isoleucine and derivatives class of compounds. Those are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom (-)-jasmonoyl-l-isoleucine is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (-)-jasmonoyl-l-isoleucine can be found in a number of food items such as fruits, jerusalem artichoke, sea-buckthornberry, and borage, which makes (-)-jasmonoyl-l-isoleucine a potential biomarker for the consumption of these food products.

Structure

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

HMDB0303944
     RDKit          3D
(-)-jasmonoyl-L-isoleucine
 51 51  0  0  0  0  0  0  0  0999 V2000
    6.9637   -0.3010    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    0.1196    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.8234    1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -0.4809    1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    0.8715    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    0.8946    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.5067   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432    1.1666   -1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -0.9548   -1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -1.2044   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -0.0739    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    0.6383   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -0.2433   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644   -1.4178    0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    0.2019   -0.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -0.5749   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560   -0.7676   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683    0.0234   -2.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -1.7791   -2.2633 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.7618   -0.0478    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9680   -0.9778    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291    1.3470    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8258    1.5977   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573   -1.3968    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    0.2345   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915   -0.0156    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602    0.1026    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052    1.1675    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.8859    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -1.3147    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    1.1368    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221    1.6336    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789    1.9223    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -1.1769   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483   -1.5596   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -2.1418    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -1.3608   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -0.3810    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    0.9835   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    1.5565    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    1.2014   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -1.5971   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672   -0.0917    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6564   -0.6850    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6204   -2.0061    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504   -0.9427   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298    1.5897    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    2.1047    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664    0.7314   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7242    2.2888   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330    2.1816   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
M  CHG  1  19  -1
M  END

  Mrv1533005141521352D          

 23 23  0  0  0  0            999 V2000
   -5.6876    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -0.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -1.3869    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7066   -1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
M  CHG  1  17  -1
M  END
> <DATABASE_ID>
HMDB0303944

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=CCC1C(CC(=O)NC(C(C)CC)C([O-])=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-1

> <INCHI_KEY>
IBZYPBGPOGJMBF-UHFFFAOYSA-M

> <FORMULA>
C18H28NO4

> <MOLECULAR_WEIGHT>
322.426

> <EXACT_MASS>
322.202381966

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.27712252201043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-2-{2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetamido}pentanoate

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.2098557666666676

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.43096505365122

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.057683122423994

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7623190411184789

> <JCHEM_POLAR_SURFACE_AREA>
86.29999999999998

> <JCHEM_REFRACTIVITY>
100.2876

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-{2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetamido}pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303944
     RDKit          3D
(-)-jasmonoyl-L-isoleucine
 51 51  0  0  0  0  0  0  0  0999 V2000
    6.9637   -0.3010    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    0.1196    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.8234    1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -0.4809    1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    0.8715    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    0.8946    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.5067   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432    1.1666   -1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -0.9548   -1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -1.2044   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -0.0739    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    0.6383   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -0.2433   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644   -1.4178    0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    0.2019   -0.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -0.5749   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560   -0.7676   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683    0.0234   -2.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -1.7791   -2.2633 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.7618   -0.0478    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9680   -0.9778    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291    1.3470    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8258    1.5977   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573   -1.3968    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    0.2345   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915   -0.0156    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602    0.1026    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052    1.1675    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.8859    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -1.3147    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    1.1368    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221    1.6336    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789    1.9223    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -1.1769   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483   -1.5596   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -2.1418    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -1.3608   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -0.3810    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    0.9835   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    1.5565    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    1.2014   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -1.5971   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672   -0.0917    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6564   -0.6850    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6204   -2.0061    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504   -0.9427   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298    1.5897    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    2.1047    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664    0.7314   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7242    2.2888   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330    2.1816   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
M  CHG  1  19  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0     -10.617   5.818   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.297   4.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.832   3.836   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.512   2.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.047   1.854   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.727   0.348   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.320  -0.279   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.481  -1.810   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.987  -2.131   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.757  -0.797   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.289  -0.636   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.986   0.491   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.653  -0.279   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.319   0.491   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.015  -0.279   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.015  -1.819   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.348  -2.589   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      -1.319  -2.589   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.348   0.491   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.348   2.031   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.682  -0.279   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.016   0.491   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.653  -1.819   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   13                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0303944
HETATM    1  C1  UNL     1       6.964  -0.301   0.588  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.056   0.120   1.757  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.951  -0.823   1.882  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.695  -0.481   1.777  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.161   0.872   1.522  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.354   0.895   0.238  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.189   0.507  -0.906  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.943   1.167  -1.595  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.954  -0.955  -1.121  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.599  -1.204  -0.551  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.209  -0.074   0.332  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.045   0.638  -0.143  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.230  -0.243  -0.086  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.064  -1.418   0.329  1.00  0.00           O  
HETATM   15  N1  UNL     1      -2.494   0.202  -0.476  1.00  0.00           N  
HETATM   16  C13 UNL     1      -3.702  -0.575  -0.458  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.156  -0.768  -1.850  1.00  0.00           C  
HETATM   18  O3  UNL     1      -3.768   0.023  -2.778  1.00  0.00           O  
HETATM   19  O4  UNL     1      -5.007  -1.779  -2.263  1.00  0.00           O1-
HETATM   20  C15 UNL     1      -4.762  -0.048   0.438  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.968  -0.978   0.340  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.229   1.347   0.165  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.826   1.598  -1.170  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.857  -1.397   0.427  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.605   0.235  -0.299  1.00  0.00           H  
HETATM   26  H3  UNL     1       7.992  -0.016   0.896  1.00  0.00           H  
HETATM   27  H4  UNL     1       6.660   0.103   2.712  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.805   1.167   1.599  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.193  -1.886   2.076  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.958  -1.315   1.897  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.466   1.137   2.363  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.922   1.634   1.505  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.979   1.922   0.019  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.003  -1.177  -2.218  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.748  -1.560  -0.650  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.647  -2.142   0.076  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.906  -1.361  -1.407  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.111  -0.381   1.402  1.00  0.00           H  
HETATM   39  H16 UNL     1       0.164   0.984  -1.184  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.171   1.557   0.472  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.605   1.201  -0.823  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.384  -1.597  -0.064  1.00  0.00           H  
HETATM   43  H20 UNL     1      -4.467  -0.092   1.521  1.00  0.00           H  
HETATM   44  H21 UNL     1      -6.656  -0.685   1.159  1.00  0.00           H  
HETATM   45  H22 UNL     1      -5.620  -2.006   0.529  1.00  0.00           H  
HETATM   46  H23 UNL     1      -6.450  -0.943  -0.641  1.00  0.00           H  
HETATM   47  H24 UNL     1      -6.030   1.590   0.928  1.00  0.00           H  
HETATM   48  H25 UNL     1      -4.432   2.105   0.389  1.00  0.00           H  
HETATM   49  H26 UNL     1      -6.166   0.731  -1.730  1.00  0.00           H  
HETATM   50  H27 UNL     1      -6.724   2.289  -1.085  1.00  0.00           H  
HETATM   51  H28 UNL     1      -5.133   2.182  -1.845  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4    4   29
CONECT    4    5   30
CONECT    5    6   31   32
CONECT    6    7   11   33
CONECT    7    8    8    9
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38
CONECT   12   13   39   40
CONECT   13   14   14   15
CONECT   15   16   41
CONECT   16   17   20   42
CONECT   17   18   18   19
CONECT   20   21   22   43
CONECT   21   44   45   46
CONECT   22   23   47   48
CONECT   23   49   50   51
END

HMDB0303944
     RDKit          3D
(-)-jasmonoyl-L-isoleucine
 51 51  0  0  0  0  0  0  0  0999 V2000
    6.9637   -0.3010    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    0.1196    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.8234    1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -0.4809    1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    0.8715    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    0.8946    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.5067   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432    1.1666   -1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -0.9548   -1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -1.2044   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -0.0739    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    0.6383   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -0.2433   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644   -1.4178    0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    0.2019   -0.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -0.5749   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560   -0.7676   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683    0.0234   -2.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -1.7791   -2.2633 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.7618   -0.0478    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9680   -0.9778    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291    1.3470    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8258    1.5977   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573   -1.3968    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    0.2345   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915   -0.0156    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602    0.1026    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052    1.1675    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.8859    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -1.3147    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    1.1368    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221    1.6336    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789    1.9223    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -1.1769   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483   -1.5596   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -2.1418    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -1.3608   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -0.3810    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    0.9835   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    1.5565    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    1.2014   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -1.5971   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672   -0.0917    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6564   -0.6850    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6204   -2.0061    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504   -0.9427   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298    1.5897    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    2.1047    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664    0.7314   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7242    2.2888   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330    2.1816   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
M  CHG  1  19  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(1-Carboxy-2-methylbutyl)-2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]ethanecarboximidic acid	Generator

Chemical Formula

C₁₈H₂₈NO₄

Average Molecular Weight

322.426

Monoisotopic Molecular Weight

322.202381966

IUPAC Name

3-methyl-2-{2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetamido}pentanoate

Traditional Name

3-methyl-2-{2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetamido}pentanoate

CAS Registry Number

Not Available

SMILES

CCC=CCC1C(CC(=O)NC(C(C)CC)C([O-])=O)CCC1=O

InChI Identifier

InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-1

InChI Key

IBZYPBGPOGJMBF-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Carboxamide group
Ketone
Secondary carboxylic acid amide
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organic anion
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

a jasmonoyl-isoleucine (CPD-11259 )

Ontology

Not Available

Exogenous (HMDB: HMDB0303944)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

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

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
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)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

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

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.17	ALOGPS
logP	3.21	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	-0.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	100.29 m³·mol⁻¹	ChemAxon
Polarizability	35.28 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
AllCCS	[M+H]+	181.238	32859911
AllCCS	[M+H-H2O]+	178.448	32859911
AllCCS	[M+Na]+	184.553	32859911
AllCCS	[M+NH4]+	183.815	32859911
AllCCS	[M-H]-	180.599	32859911
AllCCS	[M+Na-2H]-	181.263	32859911
AllCCS	[M+HCOO]-	182.129	32859911
DeepCCS	[M+H]+	179.417	30932474
DeepCCS	[M-H]-	177.059	30932474
DeepCCS	[M-2H]-	209.944	30932474
DeepCCS	[M+Na]+	185.64	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(-)-jasmonoyl-L-isoleucine,1TMS,isomer #1	CCC=CCC1=C(O[Si](C)(C)C)CCC1CC(=O)NC(C(=O)[O-])C(C)CC	2455.5	Semi standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,1TMS,isomer #1	CCC=CCC1=C(O[Si](C)(C)C)CCC1CC(=O)NC(C(=O)[O-])C(C)CC	2421.7	Standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,1TMS,isomer #1	CCC=CCC1=C(O[Si](C)(C)C)CCC1CC(=O)NC(C(=O)[O-])C(C)CC	3003.4	Standard polar	33892256
(-)-jasmonoyl-L-isoleucine,1TMS,isomer #2	CCC=CCC1C(O[Si](C)(C)C)=CCC1CC(=O)NC(C(=O)[O-])C(C)CC	2421.0	Semi standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,1TMS,isomer #2	CCC=CCC1C(O[Si](C)(C)C)=CCC1CC(=O)NC(C(=O)[O-])C(C)CC	2467.9	Standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,1TMS,isomer #2	CCC=CCC1C(O[Si](C)(C)C)=CCC1CC(=O)NC(C(=O)[O-])C(C)CC	3017.3	Standard polar	33892256
(-)-jasmonoyl-L-isoleucine,1TMS,isomer #3	CCC=CCC1C(=O)CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C	2382.6	Semi standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,1TMS,isomer #3	CCC=CCC1C(=O)CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C	2404.6	Standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,1TMS,isomer #3	CCC=CCC1C(=O)CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C	2934.3	Standard polar	33892256
(-)-jasmonoyl-L-isoleucine,2TMS,isomer #1	CCC=CCC1=C(O[Si](C)(C)C)CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C	2435.8	Semi standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,2TMS,isomer #1	CCC=CCC1=C(O[Si](C)(C)C)CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C	2476.9	Standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,2TMS,isomer #1	CCC=CCC1=C(O[Si](C)(C)C)CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C	2807.6	Standard polar	33892256
(-)-jasmonoyl-L-isoleucine,2TMS,isomer #2	CCC=CCC1C(O[Si](C)(C)C)=CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C	2415.0	Semi standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,2TMS,isomer #2	CCC=CCC1C(O[Si](C)(C)C)=CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C	2482.6	Standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,2TMS,isomer #2	CCC=CCC1C(O[Si](C)(C)C)=CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C	2820.1	Standard polar	33892256
(-)-jasmonoyl-L-isoleucine,1TBDMS,isomer #1	CCC=CCC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)NC(C(=O)[O-])C(C)CC	2686.3	Semi standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,1TBDMS,isomer #1	CCC=CCC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)NC(C(=O)[O-])C(C)CC	2599.6	Standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,1TBDMS,isomer #1	CCC=CCC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)NC(C(=O)[O-])C(C)CC	3087.7	Standard polar	33892256
(-)-jasmonoyl-L-isoleucine,1TBDMS,isomer #2	CCC=CCC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)NC(C(=O)[O-])C(C)CC	2661.6	Semi standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,1TBDMS,isomer #2	CCC=CCC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)NC(C(=O)[O-])C(C)CC	2594.6	Standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,1TBDMS,isomer #2	CCC=CCC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)NC(C(=O)[O-])C(C)CC	3088.0	Standard polar	33892256
(-)-jasmonoyl-L-isoleucine,1TBDMS,isomer #3	CCC=CCC1C(=O)CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C(C)(C)C	2629.9	Semi standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,1TBDMS,isomer #3	CCC=CCC1C(=O)CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C(C)(C)C	2633.0	Standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,1TBDMS,isomer #3	CCC=CCC1C(=O)CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C(C)(C)C	3002.5	Standard polar	33892256
(-)-jasmonoyl-L-isoleucine,2TBDMS,isomer #1	CCC=CCC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C(C)(C)C	2903.1	Semi standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,2TBDMS,isomer #1	CCC=CCC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C(C)(C)C	2840.9	Standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,2TBDMS,isomer #1	CCC=CCC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C(C)(C)C	2941.6	Standard polar	33892256
(-)-jasmonoyl-L-isoleucine,2TBDMS,isomer #2	CCC=CCC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C(C)(C)C	2879.3	Semi standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,2TBDMS,isomer #2	CCC=CCC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C(C)(C)C	2764.1	Standard non polar	33892256
(-)-jasmonoyl-L-isoleucine,2TBDMS,isomer #2	CCC=CCC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)N(C(C(=O)[O-])C(C)CC)[Si](C)(C)C(C)(C)C	2940.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-jasmonoyl-L-isoleucine 10V, Negative-QTOF	splash10-00fr-0269000000-be910681cb934f3f4b8a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-jasmonoyl-L-isoleucine 20V, Negative-QTOF	splash10-0kk9-2894000000-32af21edd81ed13f2b72	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-jasmonoyl-L-isoleucine 40V, Negative-QTOF	splash10-05u6-9520000000-4ad2f17572f5856538ca	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

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

FDB030078

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for (-)-jasmonoyl-L-isoleucine (HMDB0303944)

MOL for HMDB0303944 ((-)-jasmonoyl-L-isoleucine)

3D MOL for HMDB0303944 ((-)-jasmonoyl-L-isoleucine)

3D SDF for HMDB0303944 ((-)-jasmonoyl-L-isoleucine)

3D-SDF for HMDB0303944 ((-)-jasmonoyl-L-isoleucine)

PDB for HMDB0303944 ((-)-jasmonoyl-L-isoleucine)

3D PDB for HMDB0303944 ((-)-jasmonoyl-L-isoleucine)

SMILES for HMDB0303944 ((-)-jasmonoyl-L-isoleucine)

INCHI for HMDB0303944 ((-)-jasmonoyl-L-isoleucine)

Structure for HMDB0303944 ((-)-jasmonoyl-L-isoleucine)

3D Structure for HMDB0303944 ((-)-jasmonoyl-L-isoleucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra