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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:50:23 UTC

Update Date

2022-03-07 03:17:42 UTC

HMDB ID

HMDB0060298

Secondary Accession Numbers

HMDB60298

Metabolite Identification

Common Name

(+)-7-Isojasmonic acid CoA

Description

(+)-7-Isojasmonic acid CoA belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds (+)-7-Isojasmonic acid CoA is a strong basic compound (based on its pKa). These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond.

Structure

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


  Mrv0541 05161317502D          

 62 65  0  0  0  0            999 V2000
   -9.8594    5.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9045    7.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2545    7.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6879    6.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9032    6.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2901    5.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4617    5.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1811    3.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291    3.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6506    3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6506    4.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5072    3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7927    3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6493    3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2690   10.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0795    7.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7606   14.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4859   13.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9348    3.7044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8486    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0416    4.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6815   11.2103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9361    3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3637    3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3298   14.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6735   12.1035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -19.5020   11.2965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.0795    6.1794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -17.7167   15.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1583   13.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3650    5.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9590   12.5160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.0795    7.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8883   15.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2216    3.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3650    4.9419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9321   14.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3737   13.4941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1503   14.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8728   13.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7060    5.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9361    2.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3637    4.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4272   12.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7940    5.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6506    6.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6894   11.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6679   11.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0325   10.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7460    9.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3170   10.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7940    9.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9690    9.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4440   10.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7940    8.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3459   11.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0540   10.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6190    9.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8610   10.8550    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0315    9.7814    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7940    9.0669    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0782    3.2919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  1  6  0  0  0
 20  7  1  6  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  6  0  0  0
 23 10  1  0  0  0  0
 24 14  1  0  0  0  0
 27 22  1  0  0  0  0
 27 26  1  0  0  0  0
 29 25  2  0  0  0  0
 30 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 26  1  0  0  0  0
 33  2  1  0  0  0  0
 33  3  1  0  0  0  0
 33 16  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 12  1  4  0  0  0
 35 23  2  0  0  0  0
 36 11  1  4  0  0  0
 36 31  2  0  0  0  0
 37 17  2  0  0  0  0
 37 29  1  0  0  0  0
 38 17  1  0  0  0  0
 38 30  2  0  0  0  0
 39 18  2  0  0  0  0
 39 25  1  0  0  0  0
 40 18  1  0  0  0  0
 40 30  1  0  0  0  0
 32 40  1  6  0  0  0
 41 21  2  0  0  0  0
 42 23  1  0  0  0  0
 43 24  2  0  0  0  0
 26 44  1  1  0  0  0
 28 45  1  6  0  0  0
 46 31  1  0  0  0  0
 54 15  1  0  0  0  0
 55 16  1  0  0  0  0
 56 22  1  0  0  0  0
 56 32  1  0  0  0  0
 27 57  1  1  0  0  0
 59 47  1  0  0  0  0
 59 48  1  0  0  0  0
 59 49  2  0  0  0  0
 59 57  1  0  0  0  0
 60 50  1  0  0  0  0
 60 51  2  0  0  0  0
 60 54  1  0  0  0  0
 60 58  1  0  0  0  0
 61 52  1  0  0  0  0
 61 53  2  0  0  0  0
 61 55  1  0  0  0  0
 61 58  1  0  0  0  0
 62 13  1  0  0  0  0
 62 24  1  0  0  0  0
M  END

HMDB0060298
     RDKit          3D
(+)-7-Isojasmonic acid CoA
114117  0  0  0  0  0  0  0  0999 V2000
   15.4455    2.2042   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1192    2.0098   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0041    1.8180   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    0.7978   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4456   -0.4048   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3631   -0.5285    0.4701 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3450   -1.6489    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9869   -2.6603    1.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2202   -1.2492    2.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5177   -0.1019    1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9633   -0.2515    0.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0360   -1.0803   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7288   -2.4543   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642   -3.2936   -0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5813   -3.1363    0.8856 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531   -2.2525    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740   -1.8142    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330   -1.0236   -0.1909 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478   -0.1077   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    0.3606   -1.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    0.5266   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -0.1696   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -1.3693   -0.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -1.5711    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205   -2.8171    0.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -0.4759    0.3725 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0342   -0.3162    1.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.8216   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.0659   -1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -2.0317    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671    0.4257   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434    0.1591   -0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    1.6389   -0.5302 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3251    1.9283   -2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061    2.8312    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    1.7876    0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9157    0.7027    1.5021 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8997   -0.3713    1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0446    1.5933    2.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4529    0.1255    1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4191    1.0625    1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9406    1.5836    0.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9423    0.5005   -0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0098    0.5896   -1.5348 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4863   -0.7706   -1.5705 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3072   -1.6482   -2.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8340   -2.8350   -2.1583 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3322   -2.7123   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9446   -3.5796   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1234   -4.9237   -0.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3452   -3.1349    1.1524 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1201   -1.8652    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5198   -1.0123    0.6458 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1079   -1.4106   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9326    1.6196   -1.0174 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9657    2.7043   -1.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3150    2.1000    0.3071 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2628    3.4969    0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3754    4.3279    1.0801 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.8033    4.0797    0.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0869    5.9972    0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2740    4.0489    2.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5416    3.0849   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1900    2.3093   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7631    1.2430   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9848    3.0253    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2549    1.2355    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7792    2.6767   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926    0.7700   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4699   -1.3307   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4285   -0.4363   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6187    0.3675    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7677   -0.8307    3.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6261   -2.0590    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4815    0.0207    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0984    0.8409    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8247    0.8146   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3262   -1.0410   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558   -0.4743   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -1.2803    2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366   -2.7911    2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -1.3219    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970   -2.8090    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507    0.3155   -2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    0.6783    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    1.5771   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    0.5319   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -0.4184   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -3.5731    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951    0.5214    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.7992    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -1.5481   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -0.0414   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -1.6570   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -2.9333   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -2.2986    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712   -1.9468    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737    0.6460    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436    1.2461   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5477    2.4603    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2101    0.4941    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  1  0
 28 31  1  0
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 36 37  1  0
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 37 40  1  0
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 53 54  2  0
 44 55  1  0
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 57 42  1  0
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 16 80  1  0
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 35100  1  0
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 41102  1  0
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 42104  1  6
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 55110  1  1
 56111  1  0
 57112  1  1
 61113  1  0
 62114  1  0
M  END


  Mrv0541 05161317502D          

 62 65  0  0  0  0            999 V2000
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  -20.4272   12.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
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  6  5  2  0  0  0  0
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  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  1  6  0  0  0
 20  7  1  6  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  6  0  0  0
 23 10  1  0  0  0  0
 24 14  1  0  0  0  0
 27 22  1  0  0  0  0
 27 26  1  0  0  0  0
 29 25  2  0  0  0  0
 30 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 26  1  0  0  0  0
 33  2  1  0  0  0  0
 33  3  1  0  0  0  0
 33 16  1  0  0  0  0
 33 28  1  0  0  0  0
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 37 17  2  0  0  0  0
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 38 17  1  0  0  0  0
 38 30  2  0  0  0  0
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 39 25  1  0  0  0  0
 40 18  1  0  0  0  0
 40 30  1  0  0  0  0
 32 40  1  6  0  0  0
 41 21  2  0  0  0  0
 42 23  1  0  0  0  0
 43 24  2  0  0  0  0
 26 44  1  1  0  0  0
 28 45  1  6  0  0  0
 46 31  1  0  0  0  0
 54 15  1  0  0  0  0
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 56 22  1  0  0  0  0
 56 32  1  0  0  0  0
 27 57  1  1  0  0  0
 59 47  1  0  0  0  0
 59 48  1  0  0  0  0
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 59 57  1  0  0  0  0
 60 50  1  0  0  0  0
 60 51  2  0  0  0  0
 60 54  1  0  0  0  0
 60 58  1  0  0  0  0
 61 52  1  0  0  0  0
 61 53  2  0  0  0  0
 61 55  1  0  0  0  0
 61 58  1  0  0  0  0
 62 13  1  0  0  0  0
 62 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060298

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C[C@H]1[C@@H](CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)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)/b6-5-/t19-,20+,22-,26-,27-,28+,32-/m1/s1

> <INCHI_KEY>
WQKKCPPNDKSAIU-CBGYDUJUSA-N

> <FORMULA>
C33H52N7O18P3S

> <MOLECULAR_WEIGHT>
959.788

> <EXACT_MASS>
959.230238121

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
90.30074546642477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({2-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
-1.6479042234496823

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.903364206806116

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207265526279013

> <JCHEM_PKA_STRONGEST_BASIC>
4.793180996726159

> <JCHEM_POLAR_SURFACE_AREA>
387.68000000000006

> <JCHEM_REFRACTIVITY>
219.16420000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-({2-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060298
     RDKit          3D
(+)-7-Isojasmonic acid CoA
114117  0  0  0  0  0  0  0  0999 V2000
   15.4455    2.2042   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1192    2.0098   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0041    1.8180   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    0.7978   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4456   -0.4048   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3631   -0.5285    0.4701 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3450   -1.6489    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9869   -2.6603    1.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2202   -1.2492    2.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5177   -0.1019    1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9633   -0.2515    0.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0360   -1.0803   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7288   -2.4543   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642   -3.2936   -0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5813   -3.1363    0.8856 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531   -2.2525    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740   -1.8142    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330   -1.0236   -0.1909 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478   -0.1077   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    0.3606   -1.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    0.5266   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -0.1696   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -1.3693   -0.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -1.5711    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205   -2.8171    0.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -0.4759    0.3725 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0342   -0.3162    1.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.8216   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.0659   -1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -2.0317    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671    0.4257   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434    0.1591   -0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    1.6389   -0.5302 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3251    1.9283   -2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061    2.8312    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    1.7876    0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4529    0.1255    1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4191    1.0625    1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9406    1.5836    0.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9423    0.5005   -0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0098    0.5896   -1.5348 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4863   -0.7706   -1.5705 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9446   -3.5796   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3452   -3.1349    1.1524 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1201   -1.8652    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5198   -1.0123    0.6458 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1079   -1.4106   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9326    1.6196   -1.0174 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9657    2.7043   -1.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2628    3.4969    0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8033    4.0797    0.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0869    5.9972    0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2740    4.0489    2.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1900    2.3093   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7631    1.2430   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9848    3.0253    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2549    1.2355    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7792    2.6767   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926    0.7700   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4699   -1.3307   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4285   -0.4363   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6187    0.3675    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7677   -0.8307    3.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6261   -2.0590    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4815    0.0207    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0984    0.8409    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8247    0.8146   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3262   -1.0410   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558   -0.4743   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -1.2803    2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366   -2.7911    2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -1.3219    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970   -2.8090    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507    0.3155   -2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    0.6783    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    1.5771   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    0.5319   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -0.4184   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -3.5731    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951    0.5214    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.7992    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -1.5481   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -0.0414   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -1.6570   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -2.9333   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -2.2986    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712   -1.9468    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737    0.6460    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436    1.2461   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035    3.5139   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    2.4603    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2101    0.4941    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9467    1.8002    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1666    2.3347   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5973    0.8782   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8582   -1.5328   -3.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0483   -5.3860   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2871   -5.4532   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4550   -1.5480    2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9652    1.2928   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0180    3.0512   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9213    1.7978    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4937    6.1492    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1402    3.7229    3.1102 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
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M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0     -18.404  10.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -29.688  13.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -26.608  13.075   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.084  11.538   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.619  12.014   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.475  10.983   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.795   9.477   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.405   6.288   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.374   7.433   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -25.481   6.915   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -25.481   8.455   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -21.480   6.145   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.146   6.915   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.145   6.145   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -34.102  19.592   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -28.148  14.615   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -31.286  26.219   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -36.374  25.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.812   6.915   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.651   8.446   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.144   8.767   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -34.872  20.926   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -24.147   6.145   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -17.479   6.915   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -34.216  27.171   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -36.724  22.593   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -36.404  21.087   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -28.148  11.535   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -33.071  28.202   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -33.895  25.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -26.815  10.765   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -35.390  23.363   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -28.148  13.075   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0     -33.391  29.708   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0     -22.814   6.915   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0     -26.815   9.225   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0     -31.607  27.726   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0     -32.431  25.189   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0     -35.747  27.332   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0     -35.229  24.895   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0     -12.518  10.174   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -24.147   4.605   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -17.479   8.455   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -38.131  23.220   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -29.482  10.765   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -25.481  11.535   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -38.620  21.769   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -40.447  20.583   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -39.261  18.756   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -33.126  17.489   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -30.458  19.029   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -29.482  18.465   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -27.942  16.925   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -32.562  19.592   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -29.482  15.385   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -34.246  22.333   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -37.434  19.942   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -31.022  16.925   0.000  0.00  0.00           O+0
HETATM   59  P   UNK     0     -38.941  20.263   0.000  0.00  0.00           P+0
HETATM   60  P   UNK     0     -31.792  18.259   0.000  0.00  0.00           P+0
HETATM   61  P   UNK     0     -29.482  16.925   0.000  0.00  0.00           P+0
HETATM   62  S   UNK     0     -18.813   6.145   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   33                                                            
CONECT    3   33                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   20                                                       
CONECT    8    9   19                                                       
CONECT    9    8   21                                                       
CONECT   10   11   23                                                       
CONECT   11   10   36                                                       
CONECT   12   13   35                                                       
CONECT   13   12   62                                                       
CONECT   14   19   24                                                       
CONECT   15   22   54                                                       
CONECT   16   33   55                                                       
CONECT   17   37   38                                                       
CONECT   18   39   40                                                       
CONECT   19    8   14   20                                                  
CONECT   20    7   19   21                                                  
CONECT   21    9   20   41                                                  
CONECT   22   15   27   56                                                  
CONECT   23   10   35   42                                                  
CONECT   24   14   43   62                                                  
CONECT   25   29   30   39                                                  
CONECT   26   27   32   44                                                  
CONECT   27   22   26   57                                                  
CONECT   28   31   33   45                                                  
CONECT   29   25   34   37                                                  
CONECT   30   25   38   40                                                  
CONECT   31   28   36   46                                                  
CONECT   32   26   40   56                                                  
CONECT   33    2    3   16   28                                             
CONECT   34   29                                                            
CONECT   35   12   23                                                       
CONECT   36   11   31                                                       
CONECT   37   17   29                                                       
CONECT   38   17   30                                                       
CONECT   39   18   25                                                       
CONECT   40   18   30   32                                                  
CONECT   41   21                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   26                                                            
CONECT   45   28                                                            
CONECT   46   31                                                            
CONECT   47   59                                                            
CONECT   48   59                                                            
CONECT   49   59                                                            
CONECT   50   60                                                            
CONECT   51   60                                                            
CONECT   52   61                                                            
CONECT   53   61                                                            
CONECT   54   15   60                                                       
CONECT   55   16   61                                                       
CONECT   56   22   32                                                       
CONECT   57   27   59                                                       
CONECT   58   60   61                                                       
CONECT   59   47   48   49   57                                             
CONECT   60   50   51   54   58                                             
CONECT   61   52   53   55   58                                             
CONECT   62   13   24                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

COMPND    HMDB0060298
HETATM    1  C1  UNL     1      15.446   2.204  -0.982  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.119   2.010  -0.304  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.004   1.818  -1.202  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.215   0.798  -1.336  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.446  -0.405  -0.487  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.363  -0.528   0.470  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.345  -1.649   1.439  1.00  0.00           C  
HETATM    8  O1  UNL     1      11.987  -2.660   1.555  1.00  0.00           O  
HETATM    9  C8  UNL     1      10.220  -1.249   2.376  1.00  0.00           C  
HETATM   10  C9  UNL     1       9.518  -0.102   1.726  1.00  0.00           C  
HETATM   11  C10 UNL     1       9.963  -0.252   0.224  1.00  0.00           C  
HETATM   12  C11 UNL     1       9.036  -1.080  -0.545  1.00  0.00           C  
HETATM   13  C12 UNL     1       8.729  -2.454  -0.192  1.00  0.00           C  
HETATM   14  O2  UNL     1       9.464  -3.294  -0.816  1.00  0.00           O  
HETATM   15  S1  UNL     1       7.581  -3.136   0.886  1.00  0.00           S  
HETATM   16  C13 UNL     1       6.353  -2.253   1.720  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.174  -1.814   0.877  1.00  0.00           C  
HETATM   18  N1  UNL     1       5.433  -1.024  -0.191  1.00  0.00           N  
HETATM   19  C15 UNL     1       4.948  -0.108  -0.896  1.00  0.00           C  
HETATM   20  O3  UNL     1       5.771   0.361  -1.971  1.00  0.00           O  
HETATM   21  C16 UNL     1       3.641   0.527  -0.770  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.438  -0.170  -1.336  1.00  0.00           C  
HETATM   23  N2  UNL     1       2.098  -1.369  -0.681  1.00  0.00           N  
HETATM   24  C18 UNL     1       1.101  -1.571   0.087  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.920  -2.817   0.648  1.00  0.00           O  
HETATM   26  C19 UNL     1       0.142  -0.476   0.372  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.034  -0.316   1.776  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.217  -0.822  -0.193  1.00  0.00           C  
HETATM   29  C21 UNL     1      -1.031  -1.066  -1.699  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.763  -2.032   0.462  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.067   0.426  -0.027  1.00  0.00           C  
HETATM   32  O6  UNL     1      -3.343   0.159  -0.516  1.00  0.00           O  
HETATM   33  P1  UNL     1      -4.154   1.639  -0.530  1.00  0.00           P  
HETATM   34  O7  UNL     1      -4.325   1.928  -2.068  1.00  0.00           O  
HETATM   35  O8  UNL     1      -3.006   2.831   0.013  1.00  0.00           O  
HETATM   36  O9  UNL     1      -5.552   1.788   0.238  1.00  0.00           O  
HETATM   37  P2  UNL     1      -5.916   0.703   1.502  1.00  0.00           P  
HETATM   38  O10 UNL     1      -4.900  -0.371   1.605  1.00  0.00           O  
HETATM   39  O11 UNL     1      -6.045   1.593   2.908  1.00  0.00           O  
HETATM   40  O12 UNL     1      -7.453   0.125   1.062  1.00  0.00           O  
HETATM   41  C24 UNL     1      -8.419   1.063   1.550  1.00  0.00           C  
HETATM   42  C25 UNL     1      -8.941   1.584   0.183  1.00  0.00           C  
HETATM   43  O13 UNL     1      -8.942   0.501  -0.628  1.00  0.00           O  
HETATM   44  C26 UNL     1     -10.010   0.590  -1.535  1.00  0.00           C  
HETATM   45  N3  UNL     1     -10.486  -0.771  -1.570  1.00  0.00           N  
HETATM   46  C27 UNL     1     -10.307  -1.648  -2.580  1.00  0.00           C  
HETATM   47  N4  UNL     1     -10.834  -2.835  -2.158  1.00  0.00           N  
HETATM   48  C28 UNL     1     -11.332  -2.712  -0.908  1.00  0.00           C  
HETATM   49  C29 UNL     1     -11.945  -3.580  -0.067  1.00  0.00           C  
HETATM   50  N5  UNL     1     -12.123  -4.924  -0.462  1.00  0.00           N  
HETATM   51  N6  UNL     1     -12.345  -3.135   1.152  1.00  0.00           N  
HETATM   52  C30 UNL     1     -12.120  -1.865   1.466  1.00  0.00           C  
HETATM   53  N7  UNL     1     -11.520  -1.012   0.646  1.00  0.00           N  
HETATM   54  C31 UNL     1     -11.108  -1.411  -0.560  1.00  0.00           C  
HETATM   55  C32 UNL     1     -10.933   1.620  -1.017  1.00  0.00           C  
HETATM   56  O14 UNL     1     -10.966   2.704  -1.930  1.00  0.00           O  
HETATM   57  C33 UNL     1     -10.315   2.100   0.307  1.00  0.00           C  
HETATM   58  O15 UNL     1     -10.263   3.497   0.164  1.00  0.00           O  
HETATM   59  P3  UNL     1     -11.375   4.328   1.080  1.00  0.00           P  
HETATM   60  O16 UNL     1     -12.803   4.080   0.617  1.00  0.00           O  
HETATM   61  O17 UNL     1     -11.087   5.997   0.816  1.00  0.00           O  
HETATM   62  O18 UNL     1     -11.274   4.049   2.729  1.00  0.00           O  
HETATM   63  H1  UNL     1      15.542   3.085  -1.614  1.00  0.00           H  
HETATM   64  H2  UNL     1      16.190   2.309  -0.120  1.00  0.00           H  
HETATM   65  H3  UNL     1      15.763   1.243  -1.457  1.00  0.00           H  
HETATM   66  H4  UNL     1      13.985   3.025   0.266  1.00  0.00           H  
HETATM   67  H5  UNL     1      14.255   1.235   0.495  1.00  0.00           H  
HETATM   68  H6  UNL     1      12.779   2.677  -1.890  1.00  0.00           H  
HETATM   69  H7  UNL     1      11.393   0.770  -2.040  1.00  0.00           H  
HETATM   70  H8  UNL     1      12.470  -1.331  -1.165  1.00  0.00           H  
HETATM   71  H9  UNL     1      13.429  -0.436  -0.001  1.00  0.00           H  
HETATM   72  H10 UNL     1      11.619   0.368   1.263  1.00  0.00           H  
HETATM   73  H11 UNL     1      10.768  -0.831   3.281  1.00  0.00           H  
HETATM   74  H12 UNL     1       9.626  -2.059   2.752  1.00  0.00           H  
HETATM   75  H13 UNL     1       8.481   0.021   1.841  1.00  0.00           H  
HETATM   76  H14 UNL     1      10.098   0.841   2.012  1.00  0.00           H  
HETATM   77  H15 UNL     1       9.825   0.815  -0.188  1.00  0.00           H  
HETATM   78  H16 UNL     1       9.326  -1.041  -1.651  1.00  0.00           H  
HETATM   79  H17 UNL     1       8.056  -0.474  -0.601  1.00  0.00           H  
HETATM   80  H18 UNL     1       6.722  -1.280   2.195  1.00  0.00           H  
HETATM   81  H19 UNL     1       5.937  -2.791   2.637  1.00  0.00           H  
HETATM   82  H20 UNL     1       4.409  -1.322   1.579  1.00  0.00           H  
HETATM   83  H21 UNL     1       4.697  -2.809   0.554  1.00  0.00           H  
HETATM   84  H22 UNL     1       5.451   0.315  -2.918  1.00  0.00           H  
HETATM   85  H23 UNL     1       3.436   0.678   0.326  1.00  0.00           H  
HETATM   86  H24 UNL     1       3.697   1.577  -1.210  1.00  0.00           H  
HETATM   87  H25 UNL     1       1.586   0.532  -1.403  1.00  0.00           H  
HETATM   88  H26 UNL     1       2.643  -0.418  -2.448  1.00  0.00           H  
HETATM   89  H27 UNL     1       0.536  -3.573   0.145  1.00  0.00           H  
HETATM   90  H28 UNL     1       0.495   0.521   0.017  1.00  0.00           H  
HETATM   91  H29 UNL     1       0.745  -0.799   2.209  1.00  0.00           H  
HETATM   92  H30 UNL     1      -1.935  -1.548  -2.062  1.00  0.00           H  
HETATM   93  H31 UNL     1      -0.911  -0.041  -2.177  1.00  0.00           H  
HETATM   94  H32 UNL     1      -0.149  -1.657  -1.923  1.00  0.00           H  
HETATM   95  H33 UNL     1      -1.681  -2.933  -0.217  1.00  0.00           H  
HETATM   96  H34 UNL     1      -1.305  -2.299   1.449  1.00  0.00           H  
HETATM   97  H35 UNL     1      -2.871  -1.947   0.682  1.00  0.00           H  
HETATM   98  H36 UNL     1      -2.174   0.646   1.056  1.00  0.00           H  
HETATM   99  H37 UNL     1      -1.544   1.246  -0.508  1.00  0.00           H  
HETATM  100  H38 UNL     1      -3.003   3.514  -0.700  1.00  0.00           H  
HETATM  101  H39 UNL     1      -5.548   2.460   2.744  1.00  0.00           H  
HETATM  102  H40 UNL     1      -9.210   0.494   2.053  1.00  0.00           H  
HETATM  103  H41 UNL     1      -7.947   1.800   2.153  1.00  0.00           H  
HETATM  104  H42 UNL     1      -8.167   2.335  -0.107  1.00  0.00           H  
HETATM  105  H43 UNL     1      -9.597   0.878  -2.525  1.00  0.00           H  
HETATM  106  H44 UNL     1      -9.858  -1.533  -3.549  1.00  0.00           H  
HETATM  107  H45 UNL     1     -13.048  -5.386  -0.379  1.00  0.00           H  
HETATM  108  H46 UNL     1     -11.287  -5.453  -0.851  1.00  0.00           H  
HETATM  109  H47 UNL     1     -12.455  -1.548   2.464  1.00  0.00           H  
HETATM  110  H48 UNL     1     -11.965   1.293  -0.873  1.00  0.00           H  
HETATM  111  H49 UNL     1     -10.018   3.051  -1.941  1.00  0.00           H  
HETATM  112  H50 UNL     1     -10.921   1.798   1.145  1.00  0.00           H  
HETATM  113  H51 UNL     1     -10.494   6.149   0.040  1.00  0.00           H  
HETATM  114  H52 UNL     1     -12.140   3.723   3.110  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   19
CONECT   19   20   21
CONECT   20   84
CONECT   21   22   85   86
CONECT   22   23   87   88
CONECT   23   24   24
CONECT   24   25   26
CONECT   25   89
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   35  100
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  101
CONECT   40   41
CONECT   41   42  102  103
CONECT   42   43   57  104
CONECT   43   44
CONECT   44   45   55  105
CONECT   45   46   54
CONECT   46   47   47  106
CONECT   47   48
CONECT   48   49   49   54
CONECT   49   50   51
CONECT   50  107  108
CONECT   51   52   52
CONECT   52   53  109
CONECT   53   54   54
CONECT   55   56   57  110
CONECT   56  111
CONECT   57   58  112
CONECT   58   59
CONECT   59   60   60   61   62
CONECT   61  113
CONECT   62  114
END

HMDB0060298
     RDKit          3D
(+)-7-Isojasmonic acid CoA
114117  0  0  0  0  0  0  0  0999 V2000
   15.4455    2.2042   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1192    2.0098   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0041    1.8180   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    0.7978   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4456   -0.4048   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3631   -0.5285    0.4701 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3450   -1.6489    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9869   -2.6603    1.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2202   -1.2492    2.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5177   -0.1019    1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9633   -0.2515    0.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0360   -1.0803   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7288   -2.4543   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642   -3.2936   -0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5813   -3.1363    0.8856 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531   -2.2525    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740   -1.8142    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330   -1.0236   -0.1909 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478   -0.1077   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    0.3606   -1.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    0.5266   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -0.1696   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -1.3693   -0.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -1.5711    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205   -2.8171    0.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -0.4759    0.3725 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0342   -0.3162    1.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.8216   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.0659   -1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -2.0317    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671    0.4257   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434    0.1591   -0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    1.6389   -0.5302 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3251    1.9283   -2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061    2.8312    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    1.7876    0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9157    0.7027    1.5021 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8997   -0.3713    1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0446    1.5933    2.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4529    0.1255    1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4191    1.0625    1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9406    1.5836    0.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9423    0.5005   -0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0098    0.5896   -1.5348 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4863   -0.7706   -1.5705 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3072   -1.6482   -2.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8340   -2.8350   -2.1583 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3322   -2.7123   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9446   -3.5796   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1234   -4.9237   -0.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3452   -3.1349    1.1524 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1201   -1.8652    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5198   -1.0123    0.6458 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1079   -1.4106   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9326    1.6196   -1.0174 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9657    2.7043   -1.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3150    2.1000    0.3071 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2628    3.4969    0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3754    4.3279    1.0801 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.8033    4.0797    0.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0869    5.9972    0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2740    4.0489    2.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5416    3.0849   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1900    2.3093   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7631    1.2430   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9848    3.0253    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2549    1.2355    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7792    2.6767   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926    0.7700   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4699   -1.3307   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4285   -0.4363   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6187    0.3675    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7677   -0.8307    3.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6261   -2.0590    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4815    0.0207    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0984    0.8409    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8247    0.8146   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3262   -1.0410   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558   -0.4743   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -1.2803    2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366   -2.7911    2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -1.3219    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970   -2.8090    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507    0.3155   -2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    0.6783    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    1.5771   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    0.5319   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -0.4184   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -3.5731    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951    0.5214    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.7992    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -1.5481   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -0.0414   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -1.6570   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -2.9333   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -2.2986    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712   -1.9468    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737    0.6460    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436    1.2461   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035    3.5139   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    2.4603    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2101    0.4941    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9467    1.8002    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1666    2.3347   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5973    0.8782   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8582   -1.5328   -3.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0483   -5.3860   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2871   -5.4532   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4550   -1.5480    2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9652    1.2928   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0180    3.0512   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9213    1.7978    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4937    6.1492    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1402    3.7229    3.1102 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  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  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
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 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
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 53 54  2  0
 44 55  1  0
 55 56  1  0
 55 57  1  0
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 58 59  1  0
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 59 62  1  0
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 57 42  1  0
 54 45  1  0
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  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  1
  9 73  1  0
  9 74  1  0
 10 75  1  0
 10 76  1  0
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 16 80  1  0
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 22 88  1  0
 25 89  1  0
 26 90  1  6
 27 91  1  0
 29 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
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 31 98  1  0
 31 99  1  0
 35100  1  0
 39101  1  0
 41102  1  0
 41103  1  0
 42104  1  6
 44105  1  6
 46106  1  0
 50107  1  0
 50108  1  0
 52109  1  0
 55110  1  1
 56111  1  0
 57112  1  1
 61113  1  0
 62114  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+)-7-Isojasmonate CoA	Generator

Chemical Formula

C₃₃H₅₂N₇O₁₈P₃S

Average Molecular Weight

959.788

Monoisotopic Molecular Weight

959.230238121

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({2-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-({2-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

CAS Registry Number

Not Available

SMILES

CC\C=C/C[C@H]1[C@@H](CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)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)/b6-5-/t19-,20+,22-,26-,27-,28+,32-/m1/s1

InChI Key

WQKKCPPNDKSAIU-CBGYDUJUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Naphthalene
L-alpha-amino acid
Fatty acyl
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Benzenoid
Secondary alcohol
Secondary carboxylic acid amide
Amino acid
Amino acid or derivatives
Carboxamide group
Dialkylthioether
Carboxylic acid
Sulfenyl compound
Thioether
Primary amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Primary aliphatic amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

peptide (CHEBI:33995 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060298)

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
Water Solubility	5.35 g/L	ALOGPS
logP	0.98	ALOGPS
logP	-1.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	387.68 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	219.16 m³·mol⁻¹	ChemAxon
Polarizability	90.3 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
DeepCCS	[M-2H]-	261.746	30932474
DeepCCS	[M+Na]+	235.033	30932474
AllCCS	[M+H]+	275.5	32859911
AllCCS	[M+H-H2O]+	276.1	32859911
AllCCS	[M+NH4]+	274.9	32859911
AllCCS	[M+Na]+	274.7	32859911
AllCCS	[M-H]-	269.5	32859911
AllCCS	[M+Na-2H]-	274.7	32859911
AllCCS	[M+HCOO]-	280.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.56 minutes	32390414
Predicted by Siyang on May 30, 2022	11.704 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1505.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	170.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	121.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	107.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	436.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	437.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	865.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	775.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	433.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	759.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	264.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	480.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	353.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	246.5 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-Isojasmonic acid CoA 10V, Positive-QTOF	splash10-000i-1944000202-6a031840c4d4279a4202	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-Isojasmonic acid CoA 20V, Positive-QTOF	splash10-000i-1952200000-ab8ac8e5abeddd91746b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-Isojasmonic acid CoA 40V, Positive-QTOF	splash10-000i-2921000000-863260b811ff443fd65a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-Isojasmonic acid CoA 10V, Negative-QTOF	splash10-053u-2912022305-8547330041f9274ebf79	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-Isojasmonic acid CoA 20V, Negative-QTOF	splash10-001i-3901101001-9bc418fd68b485644b55	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-Isojasmonic acid CoA 40V, Negative-QTOF	splash10-057i-5900100000-a88008114e8ef68b055e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-Isojasmonic acid CoA 10V, Positive-QTOF	splash10-01ox-0000000009-33a590c3adc372fe4ca3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-Isojasmonic acid CoA 20V, Positive-QTOF	splash10-0006-3100100269-02f985ac86050a60cf10	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-Isojasmonic acid CoA 40V, Positive-QTOF	splash10-0udi-0001900000-e2560bd3b4a5b4440cf8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-Isojasmonic acid CoA 10V, Negative-QTOF	splash10-0a4i-0000000019-0b6a348876a911de9c15	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-Isojasmonic acid CoA 20V, Negative-QTOF	splash10-0a6u-3100201029-3d80f570c650265db974	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-Isojasmonic acid CoA 40V, Negative-QTOF	splash10-002g-9404701407-8d3f988d1261cddcc02a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16339

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71448920

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. 3-ketoacyl-CoA thiolase, peroxisomal

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: ACAA1
Uniprot ID:: P09110
Molecular weight:: 34664.46

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(+)-7-Isojasmonic acid CoA + Acetyl-CoA → Coenzyme A + 3-Oxo-OPC4-CoA	details

Showing metabocard for (+)-7-Isojasmonic acid CoA (HMDB0060298)

MOL for HMDB0060298 ((+)-7-Isojasmonic acid CoA)

3D MOL for HMDB0060298 ((+)-7-Isojasmonic acid CoA)

3D SDF for HMDB0060298 ((+)-7-Isojasmonic acid CoA)

3D-SDF for HMDB0060298 ((+)-7-Isojasmonic acid CoA)

PDB for HMDB0060298 ((+)-7-Isojasmonic acid CoA)

3D PDB for HMDB0060298 ((+)-7-Isojasmonic acid CoA)

SMILES for HMDB0060298 ((+)-7-Isojasmonic acid CoA)

INCHI for HMDB0060298 ((+)-7-Isojasmonic acid CoA)

Structure for HMDB0060298 ((+)-7-Isojasmonic acid CoA)

3D Structure for HMDB0060298 ((+)-7-Isojasmonic acid CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

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