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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:08 UTC

Update Date

2022-03-07 02:52:09 UTC

HMDB ID

HMDB0029391

Secondary Accession Numbers

HMDB29391

Metabolite Identification

Common Name

N-Jasmonoylisoleucine

Description

N-Jasmonoylisoleucine 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 the reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Jasmonoylisoleucine is an extremely weak basic (essentially neutral) compound (based on its pKa). N-Jasmonoylisoleucine is found in pulses. N-Jasmonoylisoleucine is isolated from Pinus mugo (dwarf mountain pine) and Vicia fab.

Structure

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

HMDB0029391
     RDKit          3D
N-Jasmonoylisoleucine
 52 52  0  0  0  0  0  0  0  0999 V2000
    6.4833   -2.0862   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -0.8217   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598   -1.1958   -2.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -0.8591   -1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -0.1006   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876   -0.9676   -0.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5913   -2.1869    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -2.9244   -0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -2.3355    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -1.5734    1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -0.3482    1.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2791    0.6623    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    0.2410    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -0.9378   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    1.1212   -0.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    0.6888   -0.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4728    1.5427   -1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681    2.4421   -2.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    1.3279   -2.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    0.8740    0.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4220    0.1195    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    2.3557    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843    2.6650    1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3632   -2.9323   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5712   -1.9327   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313   -2.3671    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -0.2558   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -0.2784   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -1.7754   -2.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -1.1904   -2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    0.7314   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    0.3198   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -1.2423   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -3.3869    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -1.7772    2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -2.1640    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -1.3488    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    0.0926    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    1.0203    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    1.5792    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    2.1086    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -0.3939   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    1.5888   -3.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294    0.4555   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136    0.6181    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400   -0.1119    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -0.8604    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003    2.8440    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    2.8291   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6216    3.2232    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3280    1.7125    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143    3.3288    2.0186 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
 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  6
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  1
 12 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  6
 19 43  1  0
 20 44  1  6
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
M  END


  Mrv1652309272007282D          

 23 23  0  0  0  0            999 V2000
 9999.1202 9999.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1202 9998.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8346 9998.3778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.5481 9998.7914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.2617 9998.3778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.9753 9998.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6910 9998.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2617 9997.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5481 9999.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.832610000.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.261710000.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4057 9998.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.380310001.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.092210000.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.807910001.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.807910002.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.521610002.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.012810002.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.994410001.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.327010000.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.581910000.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.406910000.0118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.661810000.7964    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 12  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  6  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22  1  1  1  0  0  0
 23 13  1  6  0  0  0
 19 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029391

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C[C@@H]1[C@@H](CC(=O)N[C@@H]([C@@H](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)/b7-6-/t12-,13+,14+,17-/m0/s1

> <INCHI_KEY>
IBZYPBGPOGJMBF-QRHMYKSGSA-N

> <FORMULA>
C18H29NO4

> <MOLECULAR_WEIGHT>
323.4272

> <EXACT_MASS>
323.209658421

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.900524078761784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-methyl-2-{2-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetamido}pentanoic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.2098557666666676

> <ALOGPS_LOGS>
-3.63

> <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>
83.47

> <JCHEM_REFRACTIVITY>
89.45049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-methyl-2-{2-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetamido}pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029391
     RDKit          3D
N-Jasmonoylisoleucine
 52 52  0  0  0  0  0  0  0  0999 V2000
    6.4833   -2.0862   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -0.8217   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598   -1.1958   -2.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -0.8591   -1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -0.1006   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876   -0.9676   -0.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5913   -2.1869    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -2.9244   -0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -2.3355    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -1.5734    1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -0.3482    1.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2791    0.6623    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    0.2410    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -0.9378   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    1.1212   -0.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    0.6888   -0.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4728    1.5427   -1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681    2.4421   -2.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    1.3279   -2.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    0.8740    0.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4220    0.1195    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    2.3557    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843    2.6650    1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3632   -2.9323   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5712   -1.9327   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313   -2.3671    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -0.2558   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -0.2784   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -1.7754   -2.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -1.1904   -2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    0.7314   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    0.3198   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -1.2423   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -3.3869    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -1.7772    2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -2.1640    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -1.3488    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    0.0926    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    1.0203    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    1.5792    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    2.1086    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -0.3939   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    1.5888   -3.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294    0.4555   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136    0.6181    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400   -0.1119    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -0.8604    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003    2.8440    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    2.8291   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6216    3.2232    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3280    1.7125    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143    3.3288    2.0186 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
 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  6
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  1
 12 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  6
 19 43  1  0
 20 44  1  6
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  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    8665.0248665.951   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8665.0248664.411   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8666.3588663.639   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8667.6908664.411   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8669.0228663.639   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8670.3548664.411   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8671.6908663.639   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8669.0228662.099   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8667.6908665.951   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8666.3548666.719   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8669.0228666.719   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8663.6918663.639   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8665.5108668.910   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8666.8398668.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8668.1758668.910   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8668.1758670.450   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8669.5078671.216   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0    8662.9578670.619   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    8662.9238669.059   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8661.6778668.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8662.1538666.689   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8663.6938666.689   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8664.1698668.153   0.000  0.00  0.00           C+0
CONECT    1    2   22                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2                                                            
CONECT   13   14   23                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   20   23   18                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23    1                                                  
CONECT   23   19   22   13                                                  
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0029391
HETATM    1  C1  UNL     1       6.483  -2.086  -0.462  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.853  -0.822  -1.043  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.860  -1.196  -2.061  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.601  -0.859  -1.947  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.961  -0.101  -0.873  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.888  -0.968  -0.237  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.591  -2.187   0.295  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.295  -2.924  -0.356  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.282  -2.335   1.742  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.949  -1.573   1.810  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.335  -0.348   1.013  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.279   0.662   0.835  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.946   0.241   0.163  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.054  -0.938  -0.244  1.00  0.00           O  
HETATM   15  N1  UNL     1      -2.036   1.121  -0.052  1.00  0.00           N  
HETATM   16  C13 UNL     1      -3.244   0.689  -0.720  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.473   1.543  -1.941  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.668   2.442  -2.212  1.00  0.00           O  
HETATM   19  O4  UNL     1      -4.569   1.328  -2.753  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.465   0.874   0.145  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.422   0.119   1.428  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.693   2.356   0.319  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.884   2.665   1.163  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.363  -2.932  -1.181  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.571  -1.933  -0.270  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.031  -2.367   0.506  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.480  -0.256  -0.188  1.00  0.00           H  
HETATM   28  H5  UNL     1       6.701  -0.278  -1.530  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.217  -1.775  -2.932  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.940  -1.190  -2.765  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.376   0.731  -1.377  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.620   0.320  -0.108  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.136  -1.242  -0.976  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.151  -3.387   2.044  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.025  -1.777   2.313  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.196  -2.164   1.272  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.679  -1.349   2.855  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.207   0.093   1.575  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.010   1.020   1.868  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.716   1.579   0.360  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.973   2.109   0.276  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.136  -0.394  -1.015  1.00  0.00           H  
HETATM   43  H20 UNL     1      -4.520   1.589  -3.711  1.00  0.00           H  
HETATM   44  H21 UNL     1      -5.329   0.455  -0.450  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.814   0.618   2.212  1.00  0.00           H  
HETATM   46  H23 UNL     1      -5.440  -0.112   1.760  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.926  -0.860   1.228  1.00  0.00           H  
HETATM   48  H25 UNL     1      -3.800   2.844   0.771  1.00  0.00           H  
HETATM   49  H26 UNL     1      -4.819   2.829  -0.673  1.00  0.00           H  
HETATM   50  H27 UNL     1      -6.622   3.223   0.565  1.00  0.00           H  
HETATM   51  H28 UNL     1      -6.328   1.712   1.540  1.00  0.00           H  
HETATM   52  H29 UNL     1      -5.614   3.329   2.019  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   19   43
CONECT   20   21   22   44
CONECT   21   45   46   47
CONECT   22   23   48   49
CONECT   23   50   51   52
END

HMDB0029391
     RDKit          3D
N-Jasmonoylisoleucine
 52 52  0  0  0  0  0  0  0  0999 V2000
    6.4833   -2.0862   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -0.8217   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598   -1.1958   -2.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -0.8591   -1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -0.1006   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876   -0.9676   -0.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5913   -2.1869    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -2.9244   -0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -2.3355    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -1.5734    1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -0.3482    1.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2791    0.6623    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    0.2410    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -0.9378   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    1.1212   -0.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    0.6888   -0.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4728    1.5427   -1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681    2.4421   -2.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    1.3279   -2.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    0.8740    0.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4220    0.1195    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    2.3557    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843    2.6650    1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3632   -2.9323   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5712   -1.9327   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313   -2.3671    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -0.2558   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -0.2784   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -1.7754   -2.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -1.1904   -2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    0.7314   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    0.3198   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -1.2423   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -3.3869    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -1.7772    2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -2.1640    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -1.3488    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    0.0926    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    1.0203    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    1.5792    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    2.1086    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -0.3939   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    1.5888   -3.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294    0.4555   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136    0.6181    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400   -0.1119    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -0.8604    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003    2.8440    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    2.8291   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6216    3.2232    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3280    1.7125    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143    3.3288    2.0186 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
 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  6
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  1
 12 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  6
 19 43  1  0
 20 44  1  6
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-JA-L-ile	Kegg
(2S,3S)-2-({1-hydroxy-2-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]ethylidene}amino)-3-methylpentanoate	HMDB
(-)-Jasmonoyl-L-isoleucine	HMDB
JA-ile	HMDB
JA-L-ile	HMDB
Jasmonic acid L-isoleucine conjugate	HMDB
Jasmonic acid isoleucine conjugate	HMDB
Jasmonoyl-L-isoleucine	HMDB
Jasmonoylisoleucine	HMDB
N-[(-)-Jasmonoyl]-(S)-isoleucine	HMDB
N-Jasmonoylisoleucine	HMDB
Jasmonoyl-isoleucine	PhytoBank
(±)-JA-Ile	PhytoBank

Chemical Formula

C₁₈H₂₉NO₄

Average Molecular Weight

323.4272

Monoisotopic Molecular Weight

323.209658421

IUPAC Name

(2S,3S)-3-methyl-2-{2-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetamido}pentanoic acid

Traditional Name

(2S,3S)-3-methyl-2-{2-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetamido}pentanoic acid

CAS Registry Number

120330-93-0

SMILES

CC\C=C/C[C@@H]1[C@@H](CC(=O)N[C@@H]([C@@H](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)/b7-6-/t12-,13+,14+,17-/m0/s1

InChI Key

IBZYPBGPOGJMBF-QRHMYKSGSA-N

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

N-acyl-amino acid (CHEBI:81897 )

Ontology

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
Water Solubility	0.076 g/L	ALOGPS
logP	3.17	ALOGPS
logP	3.21	ChemAxon
logS	-3.6	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	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	89.45 m³·mol⁻¹	ChemAxon
Polarizability	35.9 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
DeepCCS	[M+H]+	187.293	30932474
DeepCCS	[M-H]-	184.897	30932474
DeepCCS	[M-2H]-	218.023	30932474
DeepCCS	[M+Na]+	193.205	30932474
AllCCS	[M+H]+	181.7	32859911
AllCCS	[M+H-H2O]+	178.9	32859911
AllCCS	[M+NH4]+	184.2	32859911
AllCCS	[M+Na]+	184.9	32859911
AllCCS	[M-H]-	181.3	32859911
AllCCS	[M+Na-2H]-	182.1	32859911
AllCCS	[M+HCOO]-	183.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Jasmonoylisoleucine	CC\C=C/C[C@@H]1[C@@H](CC(=O)N[C@@H]([C@@H](C)CC)C(O)=O)CCC1=O	3669.2	Standard polar	33892256
N-Jasmonoylisoleucine	CC\C=C/C[C@@H]1[C@@H](CC(=O)N[C@@H]([C@@H](C)CC)C(O)=O)CCC1=O	2415.6	Standard non polar	33892256
N-Jasmonoylisoleucine	CC\C=C/C[C@@H]1[C@@H](CC(=O)N[C@@H]([C@@H](C)CC)C(O)=O)CCC1=O	2453.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Jasmonoylisoleucine,1TMS,isomer #1	CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)CC	2456.2	Semi standard non polar	33892256
N-Jasmonoylisoleucine,1TMS,isomer #2	CC/C=C\CC1=C(O[Si](C)(C)C)CC[C@@H]1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC	2502.8	Semi standard non polar	33892256
N-Jasmonoylisoleucine,1TMS,isomer #3	CC/C=C\C[C@H]1C(O[Si](C)(C)C)=CC[C@@H]1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC	2485.7	Semi standard non polar	33892256
N-Jasmonoylisoleucine,1TMS,isomer #4	CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)N([C@H](C(=O)O)[C@@H](C)CC)[Si](C)(C)C	2427.5	Semi standard non polar	33892256
N-Jasmonoylisoleucine,2TMS,isomer #1	CC/C=C\CC1=C(O[Si](C)(C)C)CC[C@@H]1CC(=O)N[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)CC	2491.5	Semi standard non polar	33892256
N-Jasmonoylisoleucine,2TMS,isomer #1	CC/C=C\CC1=C(O[Si](C)(C)C)CC[C@@H]1CC(=O)N[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)CC	2527.2	Standard non polar	33892256
N-Jasmonoylisoleucine,2TMS,isomer #2	CC/C=C\C[C@H]1C(O[Si](C)(C)C)=CC[C@@H]1CC(=O)N[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)CC	2471.1	Semi standard non polar	33892256
N-Jasmonoylisoleucine,2TMS,isomer #2	CC/C=C\C[C@H]1C(O[Si](C)(C)C)=CC[C@@H]1CC(=O)N[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)CC	2482.0	Standard non polar	33892256
N-Jasmonoylisoleucine,2TMS,isomer #3	CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)CC)[Si](C)(C)C	2437.6	Semi standard non polar	33892256
N-Jasmonoylisoleucine,2TMS,isomer #3	CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)CC)[Si](C)(C)C	2527.3	Standard non polar	33892256
N-Jasmonoylisoleucine,2TMS,isomer #4	CC/C=C\CC1=C(O[Si](C)(C)C)CC[C@@H]1CC(=O)N([C@H](C(=O)O)[C@@H](C)CC)[Si](C)(C)C	2475.1	Semi standard non polar	33892256
N-Jasmonoylisoleucine,2TMS,isomer #4	CC/C=C\CC1=C(O[Si](C)(C)C)CC[C@@H]1CC(=O)N([C@H](C(=O)O)[C@@H](C)CC)[Si](C)(C)C	2521.5	Standard non polar	33892256
N-Jasmonoylisoleucine,2TMS,isomer #5	CC/C=C\C[C@H]1C(O[Si](C)(C)C)=CC[C@@H]1CC(=O)N([C@H](C(=O)O)[C@@H](C)CC)[Si](C)(C)C	2447.7	Semi standard non polar	33892256
N-Jasmonoylisoleucine,2TMS,isomer #5	CC/C=C\C[C@H]1C(O[Si](C)(C)C)=CC[C@@H]1CC(=O)N([C@H](C(=O)O)[C@@H](C)CC)[Si](C)(C)C	2489.7	Standard non polar	33892256
N-Jasmonoylisoleucine,3TMS,isomer #1	CC/C=C\CC1=C(O[Si](C)(C)C)CC[C@@H]1CC(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)CC)[Si](C)(C)C	2476.0	Semi standard non polar	33892256
N-Jasmonoylisoleucine,3TMS,isomer #1	CC/C=C\CC1=C(O[Si](C)(C)C)CC[C@@H]1CC(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)CC)[Si](C)(C)C	2564.8	Standard non polar	33892256
N-Jasmonoylisoleucine,3TMS,isomer #2	CC/C=C\C[C@H]1C(O[Si](C)(C)C)=CC[C@@H]1CC(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)CC)[Si](C)(C)C	2472.4	Semi standard non polar	33892256
N-Jasmonoylisoleucine,3TMS,isomer #2	CC/C=C\C[C@H]1C(O[Si](C)(C)C)=CC[C@@H]1CC(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)CC)[Si](C)(C)C	2503.9	Standard non polar	33892256
N-Jasmonoylisoleucine,1TBDMS,isomer #1	CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC	2686.2	Semi standard non polar	33892256
N-Jasmonoylisoleucine,1TBDMS,isomer #2	CC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC	2751.6	Semi standard non polar	33892256
N-Jasmonoylisoleucine,1TBDMS,isomer #3	CC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC	2722.6	Semi standard non polar	33892256
N-Jasmonoylisoleucine,1TBDMS,isomer #4	CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)N([C@H](C(=O)O)[C@@H](C)CC)[Si](C)(C)C(C)(C)C	2674.4	Semi standard non polar	33892256
N-Jasmonoylisoleucine,2TBDMS,isomer #1	CC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]1CC(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC	2948.0	Semi standard non polar	33892256
N-Jasmonoylisoleucine,2TBDMS,isomer #1	CC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]1CC(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC	2889.4	Standard non polar	33892256
N-Jasmonoylisoleucine,2TBDMS,isomer #2	CC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]1CC(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC	2918.6	Semi standard non polar	33892256
N-Jasmonoylisoleucine,2TBDMS,isomer #2	CC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]1CC(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC	2727.2	Standard non polar	33892256
N-Jasmonoylisoleucine,2TBDMS,isomer #3	CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)[Si](C)(C)C(C)(C)C	2912.9	Semi standard non polar	33892256
N-Jasmonoylisoleucine,2TBDMS,isomer #3	CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)[Si](C)(C)C(C)(C)C	2941.8	Standard non polar	33892256
N-Jasmonoylisoleucine,2TBDMS,isomer #4	CC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]1CC(=O)N([C@H](C(=O)O)[C@@H](C)CC)[Si](C)(C)C(C)(C)C	2949.7	Semi standard non polar	33892256
N-Jasmonoylisoleucine,2TBDMS,isomer #4	CC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]1CC(=O)N([C@H](C(=O)O)[C@@H](C)CC)[Si](C)(C)C(C)(C)C	2869.6	Standard non polar	33892256
N-Jasmonoylisoleucine,2TBDMS,isomer #5	CC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]1CC(=O)N([C@H](C(=O)O)[C@@H](C)CC)[Si](C)(C)C(C)(C)C	2915.4	Semi standard non polar	33892256
N-Jasmonoylisoleucine,2TBDMS,isomer #5	CC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]1CC(=O)N([C@H](C(=O)O)[C@@H](C)CC)[Si](C)(C)C(C)(C)C	2727.7	Standard non polar	33892256
N-Jasmonoylisoleucine,3TBDMS,isomer #1	CC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]1CC(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)[Si](C)(C)C(C)(C)C	3169.9	Semi standard non polar	33892256
N-Jasmonoylisoleucine,3TBDMS,isomer #1	CC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]1CC(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)[Si](C)(C)C(C)(C)C	3085.0	Standard non polar	33892256
N-Jasmonoylisoleucine,3TBDMS,isomer #2	CC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]1CC(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)[Si](C)(C)C(C)(C)C	3139.5	Semi standard non polar	33892256
N-Jasmonoylisoleucine,3TBDMS,isomer #2	CC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]1CC(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)[Si](C)(C)C(C)(C)C	2862.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Jasmonoylisoleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Jasmonoylisoleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoylisoleucine 10V, Positive-QTOF	splash10-0ab9-0339000000-bd6b423bf5165ea34822	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoylisoleucine 20V, Positive-QTOF	splash10-0pkl-3934000000-9be0b83cfdab428d9702	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoylisoleucine 40V, Positive-QTOF	splash10-07bf-8900000000-5ae8a7359b7af4e9dffb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoylisoleucine 10V, Negative-QTOF	splash10-00di-0009000000-76afef307a0de92653fd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoylisoleucine 20V, Negative-QTOF	splash10-00ec-2924000000-3d2889a1aaa9599eab5e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoylisoleucine 40V, Negative-QTOF	splash10-00bc-4900000000-a894123dd47bae482f20	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5497150

PDB ID

Not Available

ChEBI ID

81897

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-Jasmonoylisoleucine (HMDB0029391)

MOL for HMDB0029391 (N-Jasmonoylisoleucine)

3D MOL for HMDB0029391 (N-Jasmonoylisoleucine)

3D SDF for HMDB0029391 (N-Jasmonoylisoleucine)

3D-SDF for HMDB0029391 (N-Jasmonoylisoleucine)

PDB for HMDB0029391 (N-Jasmonoylisoleucine)

3D PDB for HMDB0029391 (N-Jasmonoylisoleucine)

SMILES for HMDB0029391 (N-Jasmonoylisoleucine)

INCHI for HMDB0029391 (N-Jasmonoylisoleucine)

Structure for HMDB0029391 (N-Jasmonoylisoleucine)

3D Structure for HMDB0029391 (N-Jasmonoylisoleucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra