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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:28:26 UTC

Update Date

2021-09-24 09:28:26 UTC

HMDB ID

HMDB0304397

Secondary Accession Numbers

None

Metabolite Identification

Common Name

jasmonoyl-CoA

Description

Jasmonoyl-coa is a member of the class of compounds known as acyl coas. Acyl coas are organic compounds containing a coenzyme A substructure linked to an acyl chain. Jasmonoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Jasmonoyl-coa can be found in a number of food items such as prairie turnip, cumin, peach, and yardlong bean, which makes jasmonoyl-coa a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141513002D          

 62 65  0  0  0  0            999 V2000
    7.1364  -17.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9210  -17.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0926  -16.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8772  -15.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0487  -15.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4356  -14.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286  -14.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931  -15.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161  -14.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7682  -13.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219  -13.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2363  -13.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9508  -13.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6653  -13.3794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3797  -13.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0942  -13.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8087  -13.7919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5231  -13.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5231  -12.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2376  -13.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9521  -13.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6666  -13.7919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3810  -13.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3810  -12.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0955  -13.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0955  -14.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8100  -13.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2225  -14.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3975  -12.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5244  -12.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2389  -13.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9534  -12.9669    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3659  -13.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6679  -12.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3823  -12.9669    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.9698  -13.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0968  -13.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8113  -12.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5257  -13.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2794  -13.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8315  -13.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4190  -14.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6120  -14.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9989  -14.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2143  -14.4970    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.4692  -13.7124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.9593  -15.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4296  -14.2421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.7545  -15.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519  -13.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2040  -14.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9576  -13.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6251  -14.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3788  -13.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5388  -15.1537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7852  -15.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1177  -15.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8714  -13.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0644  -12.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7948  -12.2525    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5409  -12.2525    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9508  -14.6169    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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  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
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 42 49  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 51 57  1  0  0  0  0
 52 58  1  0  0  0  0
 58 59  2  0  0  0  0
 50 59  1  0  0  0  0
 35 60  1  0  0  0  0
 32 61  1  0  0  0  0
 13 62  2  0  0  0  0
  6 11  1  0  0  0  0
M  CHG  4  46  -1  48  -1  60  -1  61  -1
M  END

HMDB0304397
     RDKit          3D
jasmonoyl-CoA
110113  0  0  0  0  0  0  0  0999 V2000
   -8.0340    3.7243    2.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3306    2.2342    2.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7880    2.0486    2.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5082    1.3310    1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9948    0.5378    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3241   -0.9035    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7513   -1.5300    1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4684   -0.9870    2.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5776   -2.9808    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0725   -3.1584    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7703   -1.7986   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2612   -1.6423   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7719   -2.5364   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5830   -3.7372   -1.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4566   -1.9226   -3.1724 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4039   -0.1360   -3.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257    0.3506   -2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191   -0.2015   -3.3518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775    0.0926   -3.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    0.8346   -2.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -0.4859   -3.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -0.0735   -3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -0.3410   -2.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -1.6142   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -2.5553   -2.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -2.0515   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -3.2849    0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -1.1126    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -0.4120    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -2.0755    1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -0.2905    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    0.6188    1.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    1.5020    1.5881 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4340    2.9737    1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    1.0980    0.0948 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.7868    1.2072    2.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    0.2161    2.5167 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8218   -0.1447    3.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   -1.2299    1.7869 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.2053    0.9747    1.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    0.0398    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178    0.7506   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8009    1.3954    0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7367    1.7443   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0611    1.9399    0.1102 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2089    1.9463   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1974    2.1560    0.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    2.2789    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    2.4958    2.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6663    2.6397    2.8700 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    2.5703    3.8303 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1340    2.4349    3.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6108    2.2232    2.5124 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    2.1396    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078    0.5882   -1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5152    1.0773   -2.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516   -0.2719   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9317   -0.7953   -2.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488   -2.4600   -1.9152 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8981   -2.9240   -0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897   -2.8504   -2.4378 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.8333   -3.2841   -2.9124 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.0230    4.2671    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7532    4.1940    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190    3.8425    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8515    1.6630    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9192    1.9899    3.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3499    2.5710    3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5938    1.2819    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5853    0.8911   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9560    0.7829    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4325   -1.0217    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5319   -3.3136    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1865   -3.6241    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6065   -3.9807   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1832   -3.2998    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2489   -1.6144   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7936   -1.8217    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0949   -0.5954   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4354    0.1723   -4.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2996    0.3474   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114   -0.0873   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585    1.4646   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -0.8139   -4.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996   -1.6163   -3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -0.1775   -4.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    1.0289   -3.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -0.5486   -4.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    0.4744   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -2.3436   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -3.3627    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    0.4613    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -0.0091    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898   -1.1694    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -1.4451    2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -2.7831    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -2.5561    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -0.9703    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.1661   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273   -0.3893    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371   -0.7165    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    1.4735   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629    2.6766   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2868    1.8090   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2432    1.9454    3.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1532    3.4758    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793    2.4910    4.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    0.0760   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854    1.3736   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654   -1.0319   -0.2657 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  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 44 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 59 62  1  0
 11  6  1  0
 57 42  1  0
 54 45  1  0
 54 48  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  4 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  0
  9 73  1  0
  9 74  1  0
 10 75  1  0
 10 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 16 80  1  0
 16 81  1  0
 17 82  1  0
 17 83  1  0
 18 84  1  0
 21 85  1  0
 21 86  1  0
 22 87  1  0
 22 88  1  0
 23 89  1  0
 26 90  1  0
 27 91  1  0
 29 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
 44103  1  0
 46104  1  0
 50105  1  0
 50106  1  0
 52107  1  0
 55108  1  0
 56109  1  0
 57110  1  0
M  CHG  4  35  -1  39  -1  61  -1  62  -1
M  END


  Mrv1533005141513002D          

 62 65  0  0  0  0            999 V2000
    7.1364  -17.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9210  -17.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0926  -16.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8772  -15.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0487  -15.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4356  -14.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286  -14.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931  -15.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161  -14.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7682  -13.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219  -13.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2363  -13.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9508  -13.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6653  -13.3794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3797  -13.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0942  -13.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8087  -13.7919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5231  -13.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5231  -12.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2376  -13.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9521  -13.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6666  -13.7919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3810  -13.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3810  -12.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0955  -13.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0955  -14.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8100  -13.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2225  -14.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3975  -12.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5244  -12.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2389  -13.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9534  -12.9669    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3659  -13.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6679  -12.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3823  -12.9669    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.9698  -13.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0968  -13.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8113  -12.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5257  -13.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2794  -13.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8315  -13.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4190  -14.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6120  -14.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9989  -14.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2143  -14.4970    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.4692  -13.7124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.9593  -15.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4296  -14.2421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.7545  -15.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519  -13.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2040  -14.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9576  -13.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6251  -14.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3788  -13.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5388  -15.1537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7852  -15.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1177  -15.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8714  -13.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0644  -12.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7948  -12.2525    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5409  -12.2525    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9508  -14.6169    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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  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
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 42 49  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 51 57  1  0  0  0  0
 52 58  1  0  0  0  0
 58 59  2  0  0  0  0
 50 59  1  0  0  0  0
 35 60  1  0  0  0  0
 32 61  1  0  0  0  0
 13 62  2  0  0  0  0
  6 11  1  0  0  0  0
M  CHG  4  46  -1  48  -1  60  -1  61  -1
M  END
> <DATABASE_ID>
HMDB0304397

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=CCC1C(CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2OP([O-])([O-])=O)N2C=NC3=C2N=CN=C3N)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4

> <INCHI_KEY>
WQKKCPPNDKSAIU-UHFFFAOYSA-J

> <FORMULA>
C33H48N7O18P3S

> <MOLECULAR_WEIGHT>
955.76

> <EXACT_MASS>
955.201134221

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
87.63465676187941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2,2-dimethyl-3-[(2-{[2-({2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
-3.287099015478747

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9035532644795476

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207410939325603

> <JCHEM_PKA_STRONGEST_BASIC>
4.945899126735286

> <JCHEM_POLAR_SURFACE_AREA>
392.0199999999999

> <JCHEM_REFRACTIVITY>
213.63400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,2-dimethyl-3-[(2-{[2-({2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304397
     RDKit          3D
jasmonoyl-CoA
110113  0  0  0  0  0  0  0  0999 V2000
   -8.0340    3.7243    2.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3306    2.2342    2.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7880    2.0486    2.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5082    1.3310    1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9948    0.5378    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3241   -0.9035    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7513   -1.5300    1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4684   -0.9870    2.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5776   -2.9808    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0725   -3.1584    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7703   -1.7986   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2612   -1.6423   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7719   -2.5364   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5830   -3.7372   -1.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4566   -1.9226   -3.1724 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4039   -0.1360   -3.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257    0.3506   -2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191   -0.2015   -3.3518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775    0.0926   -3.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    0.8346   -2.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -0.4859   -3.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -0.0735   -3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -0.3410   -2.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -1.6142   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -2.5553   -2.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -2.0515   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -3.2849    0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -1.1126    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -0.4120    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -2.0755    1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -0.2905    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    0.6188    1.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    1.5020    1.5881 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4340    2.9737    1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    1.0980    0.0948 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.7868    1.2072    2.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    0.2161    2.5167 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8218   -0.1447    3.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   -1.2299    1.7869 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.2053    0.9747    1.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    0.0398    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178    0.7506   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8009    1.3954    0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7367    1.7443   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0611    1.9399    0.1102 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2089    1.9463   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1974    2.1560    0.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    2.2789    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    2.4958    2.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6663    2.6397    2.8700 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    2.5703    3.8303 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1340    2.4349    3.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6108    2.2232    2.5124 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    2.1396    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078    0.5882   -1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5152    1.0773   -2.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516   -0.2719   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9317   -0.7953   -2.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488   -2.4600   -1.9152 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8981   -2.9240   -0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897   -2.8504   -2.4378 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.8333   -3.2841   -2.9124 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.0230    4.2671    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7532    4.1940    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190    3.8425    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8515    1.6630    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9192    1.9899    3.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3499    2.5710    3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5938    1.2819    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5853    0.8911   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9560    0.7829    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4325   -1.0217    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5319   -3.3136    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1865   -3.6241    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6065   -3.9807   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1832   -3.2998    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2489   -1.6144   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7936   -1.8217    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0949   -0.5954   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4354    0.1723   -4.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2996    0.3474   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114   -0.0873   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585    1.4646   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -0.8139   -4.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996   -1.6163   -3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -0.1775   -4.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    1.0289   -3.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -0.5486   -4.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    0.4744   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -2.3436   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -3.3627    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    0.4613    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -0.0091    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898   -1.1694    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -1.4451    2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -2.7831    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -2.5561    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -0.9703    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.1661   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273   -0.3893    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371   -0.7165    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    1.4735   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629    2.6766   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2868    1.8090   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2432    1.9454    3.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1532    3.4758    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793    2.4910    4.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    0.0760   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854    1.3736   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654   -1.0319   -0.2657 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  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 44 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 59 62  1  0
 11  6  1  0
 57 42  1  0
 54 45  1  0
 54 48  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  4 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  0
  9 73  1  0
  9 74  1  0
 10 75  1  0
 10 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 16 80  1  0
 16 81  1  0
 17 82  1  0
 17 83  1  0
 18 84  1  0
 21 85  1  0
 21 86  1  0
 22 87  1  0
 22 88  1  0
 23 89  1  0
 26 90  1  0
 27 91  1  0
 29 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
 44103  1  0
 46104  1  0
 50105  1  0
 50106  1  0
 52107  1  0
 55108  1  0
 56109  1  0
 57110  1  0
M  CHG  4  35  -1  39  -1  61  -1  62  -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      13.321 -32.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.786 -31.796   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.106 -30.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.571 -29.813   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.891 -28.307   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.746 -27.277   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.240 -27.597   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.614 -29.004   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.470 -26.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.501 -25.119   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.907 -25.745   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.241 -24.975   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.575 -25.745   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      19.908 -24.975   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      21.242 -25.745   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.576 -24.975   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      23.910 -25.745   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      25.243 -24.975   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      25.243 -23.435   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      26.577 -25.745   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.911 -24.975   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      29.244 -25.745   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      30.578 -24.975   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      30.578 -23.435   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      31.912 -25.745   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      31.912 -27.285   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      33.245 -24.975   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.015 -26.309   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.475 -23.641   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.579 -24.205   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      35.913 -24.975   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0      37.246 -24.205   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0      38.016 -25.539   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      38.580 -23.435   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0      39.914 -24.205   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0      39.144 -25.539   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      41.247 -24.975   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      42.581 -24.205   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      43.915 -24.975   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      45.322 -24.349   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      46.352 -25.493   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      45.582 -26.827   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.076 -26.507   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      42.931 -27.537   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0      41.467 -27.061   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0      41.943 -25.596   0.000  0.00  0.00           O-1
HETATM   47  O   UNK     0      40.991 -28.526   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      40.002 -26.585   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0      46.208 -28.234   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      47.884 -25.332   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      48.914 -26.476   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      50.321 -25.850   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      51.567 -26.755   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      52.974 -26.129   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      51.406 -28.287   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      49.999 -28.913   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      48.753 -28.008   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      50.160 -24.319   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      48.654 -23.998   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      40.684 -22.871   0.000  0.00  0.00           O-1
HETATM   61  O   UNK     0      36.476 -22.871   0.000  0.00  0.00           O-1
HETATM   62  O   UNK     0      18.575 -27.285   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   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12    6                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   62                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   61                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37   60                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43   49                                                  
CONECT   43   42   39   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   42                                                            
CONECT   50   41   51   59                                                  
CONECT   51   50   52   57                                                  
CONECT   52   51   53   58                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   51                                                       
CONECT   58   52   59                                                       
CONECT   59   58   50                                                       
CONECT   60   35                                                            
CONECT   61   32                                                            
CONECT   62   13                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

COMPND    HMDB0304397
HETATM    1  C1  UNL     1      -8.034   3.724   2.319  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.331   2.234   2.499  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.788   2.049   2.523  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.508   1.331   1.699  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.995   0.538   0.541  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.324  -0.903   0.725  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.751  -1.530   1.930  1.00  0.00           C  
HETATM    8  O1  UNL     1      -9.468  -0.987   2.966  1.00  0.00           O  
HETATM    9  C8  UNL     1      -9.578  -2.981   1.642  1.00  0.00           C  
HETATM   10  C9  UNL     1     -10.073  -3.158   0.213  1.00  0.00           C  
HETATM   11  C10 UNL     1      -9.770  -1.799  -0.374  1.00  0.00           C  
HETATM   12  C11 UNL     1      -8.261  -1.642  -0.476  1.00  0.00           C  
HETATM   13  C12 UNL     1      -7.772  -2.536  -1.553  1.00  0.00           C  
HETATM   14  O2  UNL     1      -7.583  -3.737  -1.295  1.00  0.00           O  
HETATM   15  S1  UNL     1      -7.457  -1.923  -3.172  1.00  0.00           S  
HETATM   16  C13 UNL     1      -7.404  -0.136  -3.201  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.126   0.351  -2.567  1.00  0.00           C  
HETATM   18  N1  UNL     1      -5.019  -0.202  -3.352  1.00  0.00           N  
HETATM   19  C15 UNL     1      -3.677   0.093  -3.025  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.425   0.835  -2.061  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.614  -0.486  -3.834  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.226  -0.074  -3.546  1.00  0.00           C  
HETATM   23  N2  UNL     1      -0.724  -0.341  -2.224  1.00  0.00           N  
HETATM   24  C18 UNL     1      -0.660  -1.614  -1.648  1.00  0.00           C  
HETATM   25  O4  UNL     1      -1.125  -2.555  -2.408  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.169  -2.051  -0.360  1.00  0.00           C  
HETATM   27  O5  UNL     1      -0.668  -3.285   0.050  1.00  0.00           O  
HETATM   28  C20 UNL     1      -0.063  -1.113   0.770  1.00  0.00           C  
HETATM   29  C21 UNL     1      -1.300  -0.412   1.204  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.219  -2.075   1.999  1.00  0.00           C  
HETATM   31  C23 UNL     1       1.185  -0.291   0.703  1.00  0.00           C  
HETATM   32  O6  UNL     1       1.317   0.619   1.763  1.00  0.00           O  
HETATM   33  P1  UNL     1       2.768   1.502   1.588  1.00  0.00           P  
HETATM   34  O7  UNL     1       2.434   2.974   1.552  1.00  0.00           O  
HETATM   35  O8  UNL     1       3.466   1.098   0.095  1.00  0.00           O1-
HETATM   36  O9  UNL     1       3.787   1.207   2.875  1.00  0.00           O  
HETATM   37  P2  UNL     1       5.081   0.216   2.517  1.00  0.00           P  
HETATM   38  O10 UNL     1       5.822  -0.145   3.790  1.00  0.00           O  
HETATM   39  O11 UNL     1       4.648  -1.230   1.787  1.00  0.00           O1-
HETATM   40  O12 UNL     1       6.205   0.975   1.501  1.00  0.00           O  
HETATM   41  C24 UNL     1       6.825   0.040   0.665  1.00  0.00           C  
HETATM   42  C25 UNL     1       7.818   0.751  -0.219  1.00  0.00           C  
HETATM   43  O13 UNL     1       8.801   1.395   0.513  1.00  0.00           O  
HETATM   44  C26 UNL     1       9.737   1.744  -0.455  1.00  0.00           C  
HETATM   45  N3  UNL     1      11.061   1.940   0.110  1.00  0.00           N  
HETATM   46  C27 UNL     1      12.209   1.946  -0.614  1.00  0.00           C  
HETATM   47  N4  UNL     1      13.197   2.156   0.274  1.00  0.00           N  
HETATM   48  C28 UNL     1      12.720   2.279   1.504  1.00  0.00           C  
HETATM   49  C29 UNL     1      13.273   2.496   2.742  1.00  0.00           C  
HETATM   50  N5  UNL     1      14.666   2.640   2.870  1.00  0.00           N  
HETATM   51  N6  UNL     1      12.478   2.570   3.830  1.00  0.00           N  
HETATM   52  C30 UNL     1      11.134   2.435   3.729  1.00  0.00           C  
HETATM   53  N7  UNL     1      10.611   2.223   2.512  1.00  0.00           N  
HETATM   54  C31 UNL     1      11.344   2.140   1.397  1.00  0.00           C  
HETATM   55  C32 UNL     1       9.808   0.588  -1.438  1.00  0.00           C  
HETATM   56  O14 UNL     1       9.515   1.077  -2.731  1.00  0.00           O  
HETATM   57  C33 UNL     1       8.652  -0.272  -0.992  1.00  0.00           C  
HETATM   58  O15 UNL     1       7.932  -0.795  -2.051  1.00  0.00           O  
HETATM   59  P3  UNL     1       7.749  -2.460  -1.915  1.00  0.00           P  
HETATM   60  O16 UNL     1       7.898  -2.924  -0.464  1.00  0.00           O  
HETATM   61  O17 UNL     1       6.190  -2.850  -2.438  1.00  0.00           O1-
HETATM   62  O18 UNL     1       8.833  -3.284  -2.912  1.00  0.00           O1-
HETATM   63  H1  UNL     1      -8.023   4.267   3.267  1.00  0.00           H  
HETATM   64  H2  UNL     1      -8.753   4.194   1.614  1.00  0.00           H  
HETATM   65  H3  UNL     1      -7.019   3.842   1.855  1.00  0.00           H  
HETATM   66  H4  UNL     1      -7.851   1.663   1.716  1.00  0.00           H  
HETATM   67  H5  UNL     1      -7.919   1.990   3.509  1.00  0.00           H  
HETATM   68  H6  UNL     1     -10.350   2.571   3.326  1.00  0.00           H  
HETATM   69  H7  UNL     1     -11.594   1.282   1.836  1.00  0.00           H  
HETATM   70  H8  UNL     1     -10.585   0.891  -0.344  1.00  0.00           H  
HETATM   71  H9  UNL     1      -8.956   0.783   0.346  1.00  0.00           H  
HETATM   72  H10 UNL     1     -11.433  -1.022   0.716  1.00  0.00           H  
HETATM   73  H11 UNL     1      -8.532  -3.314   1.675  1.00  0.00           H  
HETATM   74  H12 UNL     1     -10.186  -3.624   2.294  1.00  0.00           H  
HETATM   75  H13 UNL     1      -9.607  -3.981  -0.329  1.00  0.00           H  
HETATM   76  H14 UNL     1     -11.183  -3.300   0.287  1.00  0.00           H  
HETATM   77  H15 UNL     1     -10.249  -1.614  -1.337  1.00  0.00           H  
HETATM   78  H16 UNL     1      -7.794  -1.822   0.500  1.00  0.00           H  
HETATM   79  H17 UNL     1      -8.095  -0.595  -0.805  1.00  0.00           H  
HETATM   80  H18 UNL     1      -7.435   0.172  -4.289  1.00  0.00           H  
HETATM   81  H19 UNL     1      -8.300   0.347  -2.746  1.00  0.00           H  
HETATM   82  H20 UNL     1      -6.011  -0.087  -1.572  1.00  0.00           H  
HETATM   83  H21 UNL     1      -6.058   1.465  -2.565  1.00  0.00           H  
HETATM   84  H22 UNL     1      -5.243  -0.814  -4.152  1.00  0.00           H  
HETATM   85  H23 UNL     1      -2.700  -1.616  -3.899  1.00  0.00           H  
HETATM   86  H24 UNL     1      -2.828  -0.178  -4.903  1.00  0.00           H  
HETATM   87  H25 UNL     1      -1.151   1.029  -3.781  1.00  0.00           H  
HETATM   88  H26 UNL     1      -0.566  -0.549  -4.303  1.00  0.00           H  
HETATM   89  H27 UNL     1      -0.401   0.474  -1.660  1.00  0.00           H  
HETATM   90  H28 UNL     1       0.966  -2.344  -0.541  1.00  0.00           H  
HETATM   91  H29 UNL     1      -1.635  -3.363   0.008  1.00  0.00           H  
HETATM   92  H30 UNL     1      -1.597   0.461   0.606  1.00  0.00           H  
HETATM   93  H31 UNL     1      -1.111  -0.009   2.245  1.00  0.00           H  
HETATM   94  H32 UNL     1      -2.090  -1.169   1.333  1.00  0.00           H  
HETATM   95  H33 UNL     1       0.436  -1.445   2.872  1.00  0.00           H  
HETATM   96  H34 UNL     1       1.001  -2.783   1.721  1.00  0.00           H  
HETATM   97  H35 UNL     1      -0.766  -2.556   2.160  1.00  0.00           H  
HETATM   98  H36 UNL     1       2.096  -0.970   0.845  1.00  0.00           H  
HETATM   99  H37 UNL     1       1.374   0.166  -0.277  1.00  0.00           H  
HETATM  100  H38 UNL     1       6.027  -0.389   0.024  1.00  0.00           H  
HETATM  101  H39 UNL     1       7.337  -0.716   1.292  1.00  0.00           H  
HETATM  102  H40 UNL     1       7.337   1.473  -0.883  1.00  0.00           H  
HETATM  103  H41 UNL     1       9.463   2.677  -0.988  1.00  0.00           H  
HETATM  104  H42 UNL     1      12.287   1.809  -1.680  1.00  0.00           H  
HETATM  105  H43 UNL     1      15.243   1.945   3.358  1.00  0.00           H  
HETATM  106  H44 UNL     1      15.153   3.476   2.461  1.00  0.00           H  
HETATM  107  H45 UNL     1      10.479   2.491   4.586  1.00  0.00           H  
HETATM  108  H46 UNL     1      10.781   0.076  -1.414  1.00  0.00           H  
HETATM  109  H47 UNL     1       8.585   1.374  -2.692  1.00  0.00           H  
HETATM  110  H48 UNL     1       8.965  -1.032  -0.266  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4    4   68
CONECT    4    5   69
CONECT    5    6   70   71
CONECT    6    7   11   72
CONECT    7    8    8    9
CONECT    9   10   73   74
CONECT   10   11   75   76
CONECT   11   12   77
CONECT   12   13   78   79
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   80   81
CONECT   17   18   82   83
CONECT   18   19   84
CONECT   19   20   20   21
CONECT   21   22   85   86
CONECT   22   23   87   88
CONECT   23   24   89
CONECT   24   25   25   26
CONECT   26   27   28   90
CONECT   27   91
CONECT   28   29   30   31
CONECT   29   92   93   94
CONECT   30   95   96   97
CONECT   31   32   98   99
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   40   41
CONECT   41   42  100  101
CONECT   42   43   57  102
CONECT   43   44
CONECT   44   45   55  103
CONECT   45   46   54
CONECT   46   47   47  104
CONECT   47   48
CONECT   48   49   49   54
CONECT   49   50   51
CONECT   50  105  106
CONECT   51   52   52
CONECT   52   53  107
CONECT   53   54   54
CONECT   55   56   57  108
CONECT   56  109
CONECT   57   58  110
CONECT   58   59
CONECT   59   60   60   61   62
END

HMDB0304397
     RDKit          3D
jasmonoyl-CoA
110113  0  0  0  0  0  0  0  0999 V2000
   -8.0340    3.7243    2.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3306    2.2342    2.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7880    2.0486    2.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5082    1.3310    1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9948    0.5378    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3241   -0.9035    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7513   -1.5300    1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4684   -0.9870    2.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5776   -2.9808    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0725   -3.1584    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7703   -1.7986   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2612   -1.6423   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7719   -2.5364   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5830   -3.7372   -1.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4566   -1.9226   -3.1724 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4039   -0.1360   -3.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257    0.3506   -2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191   -0.2015   -3.3518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775    0.0926   -3.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    0.8346   -2.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -0.4859   -3.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -0.0735   -3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -0.3410   -2.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -1.6142   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -2.5553   -2.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -2.0515   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -3.2849    0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -1.1126    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -0.4120    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -2.0755    1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -0.2905    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    0.6188    1.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    1.5020    1.5881 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4340    2.9737    1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    1.0980    0.0948 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.7868    1.2072    2.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    0.2161    2.5167 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8218   -0.1447    3.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   -1.2299    1.7869 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.2053    0.9747    1.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    0.0398    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178    0.7506   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8009    1.3954    0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7367    1.7443   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0611    1.9399    0.1102 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2089    1.9463   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1974    2.1560    0.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    2.2789    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    2.4958    2.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6663    2.6397    2.8700 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    2.5703    3.8303 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1340    2.4349    3.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6108    2.2232    2.5124 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    2.1396    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078    0.5882   -1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5152    1.0773   -2.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516   -0.2719   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9317   -0.7953   -2.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488   -2.4600   -1.9152 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8981   -2.9240   -0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897   -2.8504   -2.4378 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.8333   -3.2841   -2.9124 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.0230    4.2671    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7532    4.1940    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190    3.8425    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8515    1.6630    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9192    1.9899    3.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3499    2.5710    3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5938    1.2819    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5853    0.8911   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9560    0.7829    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4325   -1.0217    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5319   -3.3136    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1865   -3.6241    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6065   -3.9807   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1832   -3.2998    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2489   -1.6144   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7936   -1.8217    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0949   -0.5954   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4354    0.1723   -4.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2996    0.3474   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114   -0.0873   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585    1.4646   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -0.8139   -4.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996   -1.6163   -3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -0.1775   -4.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    1.0289   -3.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -0.5486   -4.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    0.4744   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -2.3436   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -3.3627    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    0.4613    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -0.0091    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898   -1.1694    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -1.4451    2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -2.7831    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -2.5561    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -0.9703    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.1661   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273   -0.3893    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371   -0.7165    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    1.4735   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629    2.6766   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2868    1.8090   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2432    1.9454    3.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1532    3.4758    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793    2.4910    4.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    0.0760   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854    1.3736   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654   -1.0319   -0.2657 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  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 44 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 59 62  1  0
 11  6  1  0
 57 42  1  0
 54 45  1  0
 54 48  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  4 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  0
  9 73  1  0
  9 74  1  0
 10 75  1  0
 10 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 16 80  1  0
 16 81  1  0
 17 82  1  0
 17 83  1  0
 18 84  1  0
 21 85  1  0
 21 86  1  0
 22 87  1  0
 22 88  1  0
 23 89  1  0
 26 90  1  0
 27 91  1  0
 29 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
 44103  1  0
 46104  1  0
 50105  1  0
 50106  1  0
 52107  1  0
 55108  1  0
 56109  1  0
 57110  1  0
M  CHG  4  35  -1  39  -1  61  -1  62  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetyl}sulfanyl)ethyl]carboximidato}ethyl)butanecarboximidic acid	Generator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetyl}sulphanyl)ethyl]carboximidato}ethyl)butanecarboximidate	Generator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetyl}sulphanyl)ethyl]carboximidato}ethyl)butanecarboximidic acid	Generator

Chemical Formula

C₃₃H₄₈N₇O₁₈P₃S

Average Molecular Weight

955.76

Monoisotopic Molecular Weight

955.201134221

IUPAC Name

3-hydroxy-2,2-dimethyl-3-[(2-{[2-({2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

Traditional Name

3-hydroxy-2,2-dimethyl-3-[(2-{[2-({2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

CAS Registry Number

Not Available

SMILES

CCC=CCC1C(CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2OP([O-])([O-])=O)N2C=NC3=C2N=CN=C3N)CCC1=O

InChI Identifier

InChI=1S/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4

InChI Key

WQKKCPPNDKSAIU-UHFFFAOYSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
N-acyl-amine
N-substituted imidazole
Alkyl phosphate
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Imidolactam
Phosphoric acid ester
Fatty amide
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Carboxamide group
Amino acid or derivatives
Ketone
Carbothioic s-ester
Secondary alcohol
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Cyclic ketone
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Primary amine
Organic oxide
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an acyl-CoA (CPD-11529 )

Ontology

Not Available

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	1.26	ALOGPS
logP	-3.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	392.02 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	213.63 m³·mol⁻¹	ChemAxon
Polarizability	87.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	273.342	32859911
AllCCS	[M+H-H2O]+	273.892	32859911
AllCCS	[M+Na]+	272.614	32859911
AllCCS	[M+NH4]+	272.784	32859911
AllCCS	[M-H]-	278.716	32859911
AllCCS	[M+Na-2H]-	283.438	32859911
AllCCS	[M+HCOO]-	288.638	32859911
DeepCCS	[M+H]+	261.298	30932474
DeepCCS	[M-H]-	259.645	30932474
DeepCCS	[M-2H]-	293.679	30932474
DeepCCS	[M+Na]+	267.58	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

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

FDB030948

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-CoA (HMDB0304397)

MOL for HMDB0304397 (jasmonoyl-CoA)

3D MOL for HMDB0304397 (jasmonoyl-CoA)

3D SDF for HMDB0304397 (jasmonoyl-CoA)

3D-SDF for HMDB0304397 (jasmonoyl-CoA)

PDB for HMDB0304397 (jasmonoyl-CoA)

3D PDB for HMDB0304397 (jasmonoyl-CoA)

SMILES for HMDB0304397 (jasmonoyl-CoA)

INCHI for HMDB0304397 (jasmonoyl-CoA)

Structure for HMDB0304397 (jasmonoyl-CoA)

3D Structure for HMDB0304397 (jasmonoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices