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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

2007-05-23 14:11:32 UTC

Update Date

2022-03-07 02:49:32 UTC

HMDB ID

HMDB0006522

Secondary Accession Numbers

HMDB06522

Metabolite Identification

Common Name

trans-3-Hexenoyl-CoA

Description

trans-3-Hexenoyl-CoA belongs to the class of organic compounds known as 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 3-enoyl chain. Based on a literature review very few articles have been published on trans-3-Hexenoyl-CoA.

Structure

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


  Mrv0541 02231220422D          

 55 57  0  0  1  0            999 V2000
   23.9235   -4.3691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6465   -4.0378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.2209   -5.0605    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.6422   -4.9138    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.1297   -6.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0935   -4.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0360   -6.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5525   -5.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7616   -5.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1997   -3.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -3.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8891   -4.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3954   -5.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586   -4.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7046   -5.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6546   -6.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7371   -4.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9791   -4.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3053   -5.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1532   -4.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9960   -3.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884   -7.5541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884   -8.8819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933   -7.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8788   -8.6305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933   -9.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9912   -5.2936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8339   -4.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0980   -4.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8687   -4.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3470   -5.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8610   -6.1015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1312   -5.6913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3447   -6.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3450   -4.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7994   -5.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6768   -4.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078   -7.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5699   -8.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078   -8.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8167   -5.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5698   -5.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0635   -4.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933   -9.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2553   -4.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1535   -4.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4798   -5.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8788   -7.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2380   -4.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5022   -4.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6594   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4125   -5.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0808   -4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5090   -4.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2797   -4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  1 45  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
 31  6  1  6  0  0  0
 32  7  1  6  0  0  0
  8 36  1  0  0  0  0
  9 37  2  0  0  0  0
 13 43  1  0  0  0  0
 16 42  1  0  0  0  0
 20 49  2  0  0  0  0
 21 53  2  0  0  0  0
 34 22  1  1  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 39  2  0  0  0  0
 23 40  1  0  0  0  0
 24 38  2  0  0  0  0
 24 48  1  0  0  0  0
 25 44  1  0  0  0  0
 25 48  2  0  0  0  0
 26 44  1  0  0  0  0
 27 49  1  0  0  0  0
 27 51  1  0  0  0  0
 28 50  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  1  0  0  0
 35 37  1  0  0  0  0
 38 40  1  0  0  0  0
 40 44  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 42 49  1  0  0  0  0
 45 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 54 30  1  0  0  0  0
 55 54  1  0  0  0  0
M  END

HMDB0006522
     RDKit          3D
trans-3-Hexenoyl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
   12.3372   -3.3808   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8677   -2.1133   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1478   -0.9566   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7701   -0.0279    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0768    1.0429    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5945    1.1141    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9263    0.0655    1.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8953    2.5791    0.3091 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    2.7808    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    2.1616   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020    0.7651   -1.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505   -0.0923   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202    0.3302    0.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.5602   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -1.6769   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   -1.2053   -0.3244 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -1.1817   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -1.5765   -1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -0.6339    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455   -1.3891    0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.7844    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    1.8011    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081    1.1637    1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    0.9160   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    0.1771    0.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.2537   -0.4857 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2273   -1.1685   -1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    1.3995   -1.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    0.3879    0.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    1.8790    1.2684 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3479    1.9016    2.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176    3.1551    0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714    1.8892    1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6036    1.0319   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218   -0.0276    0.4049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6258    0.5096    0.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7298   -0.0286    0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8380    0.8633    0.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8872    2.1801    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2109    2.5420    0.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9804    1.4295    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3250    1.1944    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1742    2.3268    0.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7681   -0.0895    0.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9454   -1.1348    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6019   -0.8821    0.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1052    0.3634    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2559   -0.3819   -1.0770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0422   -1.3794   -1.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9127   -1.0411   -0.5957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3198   -2.1645    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707   -3.6325   -0.5686 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8056   -3.5890   -2.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7451   -4.4968   -0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292   -4.6122    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0776   -3.0428    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1349   -4.1166   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4137   -3.6673   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5445   -2.1390   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9251   -2.0123   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0900   -0.9770   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770   -0.0546    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5738    1.9912    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0584    0.7239    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9237    3.9051   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    2.4191    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    2.6354   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934    2.5529   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    0.2658   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990   -2.1689    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314   -1.8727   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125   -0.9382   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190   -2.6781   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.8249    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -0.8679    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -1.9614    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    1.6067    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    2.0170   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    2.7881    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    2.1585    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    1.3029    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    0.3582    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.9322   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    0.4545   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    2.3093   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475    3.6112    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    0.7858   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1732    1.7166   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399   -0.6670    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9486   -1.0203    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0205    2.8125    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2823    2.8193   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6351    2.6080    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3058   -2.1472    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0166    0.4599   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5790   -1.0299   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3037   -1.2868   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3806   -4.0048    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5645   -5.3219    0.7796 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 37 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 52 55  1  0
 50 35  1  0
 47 38  1  0
 47 41  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 19 75  1  0
 20 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 28 85  1  0
 32 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  1
 37 90  1  1
 39 91  1  0
 43 92  1  0
 43 93  1  0
 45 94  1  0
 48 95  1  6
 49 96  1  0
 50 97  1  6
 54 98  1  0
 55 99  1  0
M  END


  Mrv0541 02231220422D          

 55 57  0  0  1  0            999 V2000
   23.9235   -4.3691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6465   -4.0378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.2209   -5.0605    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.6422   -4.9138    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.1297   -6.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0935   -4.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0360   -6.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5525   -5.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7616   -5.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1997   -3.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -3.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8891   -4.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3954   -5.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586   -4.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7046   -5.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6546   -6.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7371   -4.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9791   -4.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3053   -5.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1532   -4.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9960   -3.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884   -7.5541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884   -8.8819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933   -7.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8788   -8.6305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933   -9.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9912   -5.2936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8339   -4.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0980   -4.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8687   -4.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3470   -5.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8610   -6.1015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1312   -5.6913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3447   -6.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3450   -4.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7994   -5.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6768   -4.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078   -7.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5699   -8.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078   -8.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8167   -5.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5698   -5.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0635   -4.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933   -9.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2553   -4.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1535   -4.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4798   -5.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8788   -7.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2380   -4.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5022   -4.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6594   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4125   -5.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0808   -4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5090   -4.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2797   -4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  1 45  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
 31  6  1  6  0  0  0
 32  7  1  6  0  0  0
  8 36  1  0  0  0  0
  9 37  2  0  0  0  0
 13 43  1  0  0  0  0
 16 42  1  0  0  0  0
 20 49  2  0  0  0  0
 21 53  2  0  0  0  0
 34 22  1  1  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 39  2  0  0  0  0
 23 40  1  0  0  0  0
 24 38  2  0  0  0  0
 24 48  1  0  0  0  0
 25 44  1  0  0  0  0
 25 48  2  0  0  0  0
 26 44  1  0  0  0  0
 27 49  1  0  0  0  0
 27 51  1  0  0  0  0
 28 50  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  1  0  0  0
 35 37  1  0  0  0  0
 38 40  1  0  0  0  0
 40 44  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 42 49  1  0  0  0  0
 45 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 54 30  1  0  0  0  0
 55 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006522

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C\CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b6-5+/t16-,20-,21-,22?,26-/m1/s1

> <INCHI_KEY>
SKDDJNFRAZIJIG-PFNGVMQSSA-N

> <FORMULA>
C27H44N7O17P3S

> <MOLECULAR_WEIGHT>
863.661

> <EXACT_MASS>
863.172723243

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
77.43492811618935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(3E)-hex-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-5.30289068463302

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.67877117985815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
191.75450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(3E)-hex-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006522
     RDKit          3D
trans-3-Hexenoyl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
   12.3372   -3.3808   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8677   -2.1133   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1478   -0.9566   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7701   -0.0279    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0768    1.0429    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5945    1.1141    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9263    0.0655    1.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8953    2.5791    0.3091 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    2.7808    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    2.1616   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020    0.7651   -1.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505   -0.0923   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202    0.3302    0.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.5602   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -1.6769   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   -1.2053   -0.3244 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -1.1817   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -1.5765   -1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -0.6339    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455   -1.3891    0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.7844    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    1.8011    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081    1.1637    1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    0.9160   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    0.1771    0.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.2537   -0.4857 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2273   -1.1685   -1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    1.3995   -1.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    0.3879    0.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    1.8790    1.2684 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3479    1.9016    2.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176    3.1551    0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714    1.8892    1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6036    1.0319   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218   -0.0276    0.4049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6258    0.5096    0.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7298   -0.0286    0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8380    0.8633    0.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8872    2.1801    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2109    2.5420    0.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9804    1.4295    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3250    1.1944    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1742    2.3268    0.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7681   -0.0895    0.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9454   -1.1348    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6019   -0.8821    0.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1052    0.3634    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2559   -0.3819   -1.0770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0422   -1.3794   -1.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9127   -1.0411   -0.5957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3198   -2.1645    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707   -3.6325   -0.5686 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8056   -3.5890   -2.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7451   -4.4968   -0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292   -4.6122    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0776   -3.0428    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1349   -4.1166   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4137   -3.6673   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5445   -2.1390   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9251   -2.0123   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0900   -0.9770   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770   -0.0546    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5738    1.9912    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0584    0.7239    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9237    3.9051   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    2.4191    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    2.6354   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934    2.5529   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    0.2658   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990   -2.1689    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314   -1.8727   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125   -0.9382   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190   -2.6781   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.8249    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -0.8679    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -1.9614    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    1.6067    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    2.0170   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    2.7881    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    2.1585    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    1.3029    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    0.3582    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.9322   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    0.4545   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    2.3093   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475    3.6112    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    0.7858   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1732    1.7166   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399   -0.6670    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9486   -1.0203    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0205    2.8125    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2823    2.8193   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6351    2.6080    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3058   -2.1472    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0166    0.4599   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5790   -1.0299   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3037   -1.2868   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3806   -4.0048    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5645   -5.3219    0.7796 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
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 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 37 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
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  1 56  1  0
  1 57  1  0
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 28 85  1  0
 32 86  1  0
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 34 88  1  0
 35 89  1  1
 37 90  1  1
 39 91  1  0
 43 92  1  0
 43 93  1  0
 45 94  1  0
 48 95  1  6
 49 96  1  0
 50 97  1  6
 54 98  1  0
 55 99  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      44.657  -8.156   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      19.873  -7.537   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      24.679  -9.446   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      27.332  -9.172   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      20.775 -12.164   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      18.841  -8.680   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      16.867 -11.387   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      23.431 -10.349   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      46.222 -10.316   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      20.906  -6.394   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      18.731  -6.505   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      25.926  -8.544   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      28.738  -9.801   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      21.016  -8.570   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      25.582 -10.694   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      32.955 -11.687   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      23.776  -8.199   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.961  -7.766   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      26.703 -10.578   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      33.886  -7.721   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      39.193  -7.172   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      18.832 -14.101   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      18.832 -16.580   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      16.041 -13.800   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      14.707 -16.110   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      16.041 -18.420   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      35.450  -9.881   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      40.757  -9.333   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      48.716  -8.510   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.155  -7.961   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.314 -10.145   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.407 -11.389   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.778 -10.624   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.310 -12.637   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      47.311  -7.881   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.026  -9.721   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      46.063  -8.785   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.375 -14.570   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.730 -15.340   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.375 -16.110   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.391  -9.527   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      32.797 -10.156   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.985  -8.898   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.041 -16.880   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      43.410  -9.059   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.020  -8.121   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.762 -10.933   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.707 -14.570   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.044  -9.253   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      42.004  -8.430   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.698  -8.978   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      38.103  -9.607   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      39.351  -8.704   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      51.350  -8.932   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      52.789  -8.383   0.000  0.00  0.00           C+0
CONECT    1   37   45                                                       
CONECT    2    6   10   11   14                                             
CONECT    3    8   12   15   17                                             
CONECT    4   12   13   18   19                                             
CONECT    5   33   34                                                       
CONECT    6    2   31                                                       
CONECT    7   32                                                            
CONECT    8    3   36                                                       
CONECT    9   37                                                            
CONECT   10    2                                                            
CONECT   11    2                                                            
CONECT   12    3    4                                                       
CONECT   13    4   43                                                       
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16   42                                                            
CONECT   17    3                                                            
CONECT   18    4                                                            
CONECT   19    4                                                            
CONECT   20   49                                                            
CONECT   21   53                                                            
CONECT   22   34   38   39                                                  
CONECT   23   39   40                                                       
CONECT   24   38   48                                                       
CONECT   25   44   48                                                       
CONECT   26   44                                                            
CONECT   27   49   51                                                       
CONECT   28   50   53                                                       
CONECT   29   30   35                                                       
CONECT   30   29   54                                                       
CONECT   31    6   32   33                                                  
CONECT   32    7   31   34                                                  
CONECT   33    5   31   36                                                  
CONECT   34    5   22   32                                                  
CONECT   35   29   37                                                       
CONECT   36    8   33                                                       
CONECT   37    1    9   35                                                  
CONECT   38   22   24   40                                                  
CONECT   39   22   23                                                       
CONECT   40   23   38   44                                                  
CONECT   41   42   43   46   47                                             
CONECT   42   16   41   49                                                  
CONECT   43   13   41                                                       
CONECT   44   25   26   40                                                  
CONECT   45    1   50                                                       
CONECT   46   41                                                            
CONECT   47   41                                                            
CONECT   48   24   25                                                       
CONECT   49   20   27   42                                                  
CONECT   50   28   45                                                       
CONECT   51   27   52                                                       
CONECT   52   51   53                                                       
CONECT   53   21   28   52                                                  
CONECT   54   30   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

COMPND    HMDB0006522
HETATM    1  C1  UNL     1      12.337  -3.381  -0.254  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.868  -2.113  -0.944  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.148  -0.957  -0.256  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.770  -0.028   0.437  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.077   1.043   1.091  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.594   1.114   0.838  1.00  0.00           C  
HETATM    7  O1  UNL     1       9.926   0.066   1.015  1.00  0.00           O  
HETATM    8  S1  UNL     1       9.895   2.579   0.309  1.00  0.00           S  
HETATM    9  C7  UNL     1       8.194   2.781   0.044  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.578   2.162  -1.128  1.00  0.00           C  
HETATM   11  N1  UNL     1       7.502   0.765  -1.206  1.00  0.00           N  
HETATM   12  C9  UNL     1       6.850  -0.092  -0.300  1.00  0.00           C  
HETATM   13  O2  UNL     1       6.320   0.330   0.740  1.00  0.00           O  
HETATM   14  C10 UNL     1       6.762  -1.560  -0.598  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.324  -1.677  -1.207  1.00  0.00           C  
HETATM   16  N2  UNL     1       4.327  -1.205  -0.324  1.00  0.00           N  
HETATM   17  C12 UNL     1       2.961  -1.182  -0.578  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.434  -1.576  -1.613  1.00  0.00           O  
HETATM   19  C13 UNL     1       2.081  -0.634   0.524  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.846  -1.389   0.293  1.00  0.00           O  
HETATM   21  C14 UNL     1       1.667   0.784   0.342  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.680   1.801   0.090  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.108   1.164   1.795  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.413   0.916  -0.489  1.00  0.00           C  
HETATM   25  O5  UNL     1      -0.537   0.177   0.254  1.00  0.00           O  
HETATM   26  P1  UNL     1      -2.079   0.254  -0.486  1.00  0.00           P  
HETATM   27  O6  UNL     1      -2.227  -1.169  -1.123  1.00  0.00           O  
HETATM   28  O7  UNL     1      -2.050   1.400  -1.676  1.00  0.00           O  
HETATM   29  O8  UNL     1      -3.174   0.388   0.706  1.00  0.00           O  
HETATM   30  P2  UNL     1      -3.653   1.879   1.268  1.00  0.00           P  
HETATM   31  O9  UNL     1      -3.348   1.902   2.815  1.00  0.00           O  
HETATM   32  O10 UNL     1      -2.918   3.155   0.617  1.00  0.00           O  
HETATM   33  O11 UNL     1      -5.371   1.889   1.132  1.00  0.00           O  
HETATM   34  C18 UNL     1      -5.604   1.032  -0.040  1.00  0.00           C  
HETATM   35  C19 UNL     1      -6.522  -0.028   0.405  1.00  0.00           C  
HETATM   36  O12 UNL     1      -7.626   0.510   0.987  1.00  0.00           O  
HETATM   37  C20 UNL     1      -8.730  -0.029   0.337  1.00  0.00           C  
HETATM   38  N3  UNL     1      -9.838   0.863   0.380  1.00  0.00           N  
HETATM   39  C21 UNL     1      -9.887   2.180   0.416  1.00  0.00           C  
HETATM   40  N4  UNL     1     -11.211   2.542   0.452  1.00  0.00           N  
HETATM   41  C22 UNL     1     -11.980   1.429   0.439  1.00  0.00           C  
HETATM   42  C23 UNL     1     -13.325   1.194   0.450  1.00  0.00           C  
HETATM   43  N5  UNL     1     -14.174   2.327   0.456  1.00  0.00           N  
HETATM   44  N6  UNL     1     -13.768  -0.089   0.413  1.00  0.00           N  
HETATM   45  C24 UNL     1     -12.945  -1.135   0.367  1.00  0.00           C  
HETATM   46  N7  UNL     1     -11.602  -0.882   0.361  1.00  0.00           N  
HETATM   47  C25 UNL     1     -11.105   0.363   0.396  1.00  0.00           C  
HETATM   48  C26 UNL     1      -8.256  -0.382  -1.077  1.00  0.00           C  
HETATM   49  O13 UNL     1      -9.042  -1.379  -1.646  1.00  0.00           O  
HETATM   50  C27 UNL     1      -6.913  -1.041  -0.596  1.00  0.00           C  
HETATM   51  O14 UNL     1      -7.320  -2.165   0.161  1.00  0.00           O  
HETATM   52  P3  UNL     1      -7.271  -3.632  -0.569  1.00  0.00           P  
HETATM   53  O15 UNL     1      -6.806  -3.589  -2.001  1.00  0.00           O  
HETATM   54  O16 UNL     1      -8.745  -4.497  -0.447  1.00  0.00           O  
HETATM   55  O17 UNL     1      -6.129  -4.612   0.251  1.00  0.00           O  
HETATM   56  H1  UNL     1      12.078  -3.043   0.792  1.00  0.00           H  
HETATM   57  H2  UNL     1      13.135  -4.117  -0.227  1.00  0.00           H  
HETATM   58  H3  UNL     1      11.414  -3.667  -0.763  1.00  0.00           H  
HETATM   59  H4  UNL     1      12.545  -2.139  -1.976  1.00  0.00           H  
HETATM   60  H5  UNL     1      13.925  -2.012  -0.766  1.00  0.00           H  
HETATM   61  H6  UNL     1      11.090  -0.977  -0.360  1.00  0.00           H  
HETATM   62  H7  UNL     1      13.877  -0.055   0.472  1.00  0.00           H  
HETATM   63  H8  UNL     1      12.574   1.991   1.156  1.00  0.00           H  
HETATM   64  H9  UNL     1      12.058   0.724   2.248  1.00  0.00           H  
HETATM   65  H10 UNL     1       7.924   3.905  -0.011  1.00  0.00           H  
HETATM   66  H11 UNL     1       7.578   2.419   0.958  1.00  0.00           H  
HETATM   67  H12 UNL     1       6.529   2.635  -1.258  1.00  0.00           H  
HETATM   68  H13 UNL     1       8.093   2.553  -2.092  1.00  0.00           H  
HETATM   69  H14 UNL     1       7.972   0.266  -2.052  1.00  0.00           H  
HETATM   70  H15 UNL     1       6.799  -2.169   0.321  1.00  0.00           H  
HETATM   71  H16 UNL     1       7.531  -1.873  -1.286  1.00  0.00           H  
HETATM   72  H17 UNL     1       5.413  -0.938  -2.094  1.00  0.00           H  
HETATM   73  H18 UNL     1       5.219  -2.678  -1.621  1.00  0.00           H  
HETATM   74  H19 UNL     1       4.644  -0.825   0.614  1.00  0.00           H  
HETATM   75  H20 UNL     1       2.379  -0.868   1.518  1.00  0.00           H  
HETATM   76  H21 UNL     1       0.672  -1.961   1.089  1.00  0.00           H  
HETATM   77  H22 UNL     1       3.687   1.607   0.458  1.00  0.00           H  
HETATM   78  H23 UNL     1       2.723   2.017  -1.044  1.00  0.00           H  
HETATM   79  H24 UNL     1       2.302   2.788   0.486  1.00  0.00           H  
HETATM   80  H25 UNL     1       0.603   2.158   1.682  1.00  0.00           H  
HETATM   81  H26 UNL     1       1.995   1.303   2.454  1.00  0.00           H  
HETATM   82  H27 UNL     1       0.458   0.358   2.083  1.00  0.00           H  
HETATM   83  H28 UNL     1       0.055   1.932  -0.531  1.00  0.00           H  
HETATM   84  H29 UNL     1       0.526   0.454  -1.501  1.00  0.00           H  
HETATM   85  H30 UNL     1      -2.230   2.309  -1.414  1.00  0.00           H  
HETATM   86  H31 UNL     1      -2.248   3.611   1.275  1.00  0.00           H  
HETATM   87  H32 UNL     1      -4.672   0.786  -0.498  1.00  0.00           H  
HETATM   88  H33 UNL     1      -6.173   1.717  -0.718  1.00  0.00           H  
HETATM   89  H34 UNL     1      -5.940  -0.667   1.204  1.00  0.00           H  
HETATM   90  H35 UNL     1      -8.949  -1.020   0.827  1.00  0.00           H  
HETATM   91  H36 UNL     1      -9.020   2.812   0.406  1.00  0.00           H  
HETATM   92  H37 UNL     1     -14.282   2.819  -0.430  1.00  0.00           H  
HETATM   93  H38 UNL     1     -14.635   2.608   1.333  1.00  0.00           H  
HETATM   94  H39 UNL     1     -13.306  -2.147   0.337  1.00  0.00           H  
HETATM   95  H40 UNL     1      -8.017   0.460  -1.684  1.00  0.00           H  
HETATM   96  H41 UNL     1      -9.579  -1.030  -2.365  1.00  0.00           H  
HETATM   97  H42 UNL     1      -6.304  -1.287  -1.425  1.00  0.00           H  
HETATM   98  H43 UNL     1      -9.381  -4.005   0.142  1.00  0.00           H  
HETATM   99  H44 UNL     1      -6.564  -5.322   0.780  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4    4   61
CONECT    4    5   62
CONECT    5    6   63   64
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69
CONECT   12   13   13   14
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74
CONECT   17   18   18   19
CONECT   19   20   21   75
CONECT   20   76
CONECT   21   22   23   24
CONECT   22   77   78   79
CONECT   23   80   81   82
CONECT   24   25   83   84
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   85
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   86
CONECT   33   34
CONECT   34   35   87   88
CONECT   35   36   50   89
CONECT   36   37
CONECT   37   38   48   90
CONECT   38   39   47
CONECT   39   40   40   91
CONECT   40   41
CONECT   41   42   42   47
CONECT   42   43   44
CONECT   43   92   93
CONECT   44   45   45
CONECT   45   46   94
CONECT   46   47   47
CONECT   48   49   50   95
CONECT   49   96
CONECT   50   51   97
CONECT   51   52
CONECT   52   53   53   54   55
CONECT   54   98
CONECT   55   99
END

HMDB0006522
     RDKit          3D
trans-3-Hexenoyl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
   12.3372   -3.3808   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8677   -2.1133   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1478   -0.9566   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7701   -0.0279    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0768    1.0429    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5945    1.1141    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9263    0.0655    1.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8953    2.5791    0.3091 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    2.7808    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    2.1616   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020    0.7651   -1.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505   -0.0923   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202    0.3302    0.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.5602   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -1.6769   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   -1.2053   -0.3244 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -1.1817   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -1.5765   -1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -0.6339    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455   -1.3891    0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.7844    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    1.8011    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081    1.1637    1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    0.9160   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    0.1771    0.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.2537   -0.4857 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2273   -1.1685   -1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    1.3995   -1.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    0.3879    0.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    1.8790    1.2684 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3479    1.9016    2.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176    3.1551    0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714    1.8892    1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6036    1.0319   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218   -0.0276    0.4049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6258    0.5096    0.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7298   -0.0286    0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8380    0.8633    0.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8872    2.1801    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2109    2.5420    0.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9804    1.4295    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3250    1.1944    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1742    2.3268    0.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7681   -0.0895    0.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9454   -1.1348    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6019   -0.8821    0.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1052    0.3634    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2559   -0.3819   -1.0770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0422   -1.3794   -1.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9127   -1.0411   -0.5957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3198   -2.1645    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707   -3.6325   -0.5686 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8056   -3.5890   -2.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7451   -4.4968   -0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292   -4.6122    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0776   -3.0428    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1349   -4.1166   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4137   -3.6673   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5445   -2.1390   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9251   -2.0123   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0900   -0.9770   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770   -0.0546    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5738    1.9912    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0584    0.7239    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9237    3.9051   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    2.4191    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    2.6354   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934    2.5529   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    0.2658   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990   -2.1689    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314   -1.8727   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125   -0.9382   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190   -2.6781   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.8249    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -0.8679    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -1.9614    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    1.6067    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    2.0170   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    2.7881    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    2.1585    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    1.3029    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    0.3582    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.9322   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    0.4545   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    2.3093   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475    3.6112    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    0.7858   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1732    1.7166   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399   -0.6670    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9486   -1.0203    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0205    2.8125    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2823    2.8193   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6351    2.6080    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3058   -2.1472    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0166    0.4599   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5790   -1.0299   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3037   -1.2868   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3806   -4.0048    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5645   -5.3219    0.7796 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 37 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 52 55  1  0
 50 35  1  0
 47 38  1  0
 47 41  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 19 75  1  0
 20 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 28 85  1  0
 32 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  1
 37 90  1  1
 39 91  1  0
 43 92  1  0
 43 93  1  0
 45 94  1  0
 48 95  1  6
 49 96  1  0
 50 97  1  6
 54 98  1  0
 55 99  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(e)-S-3-Hexenoate	HMDB
(e)-S-3-Hexenoate CoA	HMDB
(e)-S-3-Hexenoate coenzyme A	HMDB
(e)-S-3-Hexenoic acid	HMDB
3-trans-Hexenoylcoenzyme A	HMDB
S-(3E)-3-Hexenoate	HMDB
S-(3E)-3-Hexenoate CoA	HMDB
S-(3E)-3-Hexenoate coenzyme A	HMDB
S-(3E)-3-Hexenoic acid	HMDB

Chemical Formula

C₂₇H₄₄N₇O₁₇P₃S

Average Molecular Weight

863.661

Monoisotopic Molecular Weight

863.172723243

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(3E)-hex-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(3E)-hex-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

6599-65-1

SMILES

CC\C=C\CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b6-5+/t16-,20-,21-,22?,26-/m1/s1

InChI Key

SKDDJNFRAZIJIG-PFNGVMQSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 3-enoyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-enoyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0006522)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0006522)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006522)

Source

Endogenous

Endogenous (HMDB: HMDB0006522)

Animal

Animal (HMDB: HMDB0006522)

Exogenous

Food

Food (HMDB: HMDB0006522)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0006522)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0006522)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0006522)

Lipid metabolism pathway (HMDB: HMDB0006522)

Cellular process

Cell signaling (HMDB: HMDB0006522)

Biochemical process

Lipid transport (HMDB: HMDB0006522)

Role

Biological role

Energy source (HMDB: HMDB0006522)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006522)

Physical Properties

State

Solid

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	3.63 g/L	ALOGPS
logP	0.2	ALOGPS
logP	-5.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	191.75 m³·mol⁻¹	ChemAxon
Polarizability	77.43 Å³	ChemAxon
Number of Rings	3	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]-	223.001	30932474
DeepCCS	[M+Na]+	197.537	30932474
AllCCS	[M+H]+	262.1	32859911
AllCCS	[M+H-H2O]+	262.5	32859911
AllCCS	[M+NH4]+	261.7	32859911
AllCCS	[M+Na]+	261.5	32859911
AllCCS	[M-H]-	257.3	32859911
AllCCS	[M+Na-2H]-	261.7	32859911
AllCCS	[M+HCOO]-	266.7	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.	4.03 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7467 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	499.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1480.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	165.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	110.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	393.3 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	435.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	844.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	718.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	386.8 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	708.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	244.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	216.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	470.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	310.6 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	241.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trans-3-Hexenoyl-CoA	CC\C=C\CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	5914.4	Standard polar	33892256
trans-3-Hexenoyl-CoA	CC\C=C\CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	4712.6	Standard non polar	33892256
trans-3-Hexenoyl-CoA	CC\C=C\CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	6567.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Hexenoyl-CoA 10V, Positive-QTOF	splash10-000i-2901000120-b45e54c731e8766bdc8c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Hexenoyl-CoA 20V, Positive-QTOF	splash10-000i-1913000000-7d0c974ecf8a037ef681	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Hexenoyl-CoA 40V, Positive-QTOF	splash10-000i-1901000000-9d37e047b82195621966	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Hexenoyl-CoA 10V, Negative-QTOF	splash10-01sj-7930140450-6d6fccf18ea12ce4373c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Hexenoyl-CoA 20V, Negative-QTOF	splash10-001i-6910010000-d785e36ebf23b0627039	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Hexenoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-6eea26f271d7f30bc840	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Hexenoyl-CoA 10V, Positive-QTOF	splash10-03di-0000000190-e39d70d19fbd1dcd2e49	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Hexenoyl-CoA 20V, Positive-QTOF	splash10-02bb-2101101490-f31ca29a9250bd542f57	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Hexenoyl-CoA 40V, Positive-QTOF	splash10-0a4i-0119000000-a9334f1e0c39764300f5	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Hexenoyl-CoA 10V, Negative-QTOF	splash10-03di-0000000090-0dc2b1905f928b0b8ac2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Hexenoyl-CoA 20V, Negative-QTOF	splash10-01u9-9200205760-97593c474cbed566aad5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Hexenoyl-CoA 40V, Negative-QTOF	splash10-0170-6105502910-4c95d2326782f964869e	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria

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

FDB023957

KNApSAcK ID

Not Available

Chemspider ID

28431254

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477848

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

Yu W, Chu X, Chen G, Li D: Studies of human mitochondrial 2,4-dienoyl-CoA reductase. Arch Biochem Biophys. 2005 Feb 1;434(1):195-200. [PubMed:15629123 ]

Enzymes

Enzyme Details

1. 2,4-dienoyl-CoA reductase, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Auxiliary enzyme of beta-oxidation. It participates in the metabolism of unsaturated fatty enoyl-CoA esters having double bonds in both even- and odd-numbered positions. Catalyzes the NADP-dependent reduction of 2,4-dienoyl-CoA to yield trans-3-enoyl-CoA.
Gene Name:: DECR1
Uniprot ID:: Q16698
Molecular weight:: 36067.4

Showing metabocard for trans-3-Hexenoyl-CoA (HMDB0006522)

MOL for HMDB0006522 (trans-3-Hexenoyl-CoA)

3D MOL for HMDB0006522 (trans-3-Hexenoyl-CoA)

3D SDF for HMDB0006522 (trans-3-Hexenoyl-CoA)

3D-SDF for HMDB0006522 (trans-3-Hexenoyl-CoA)

PDB for HMDB0006522 (trans-3-Hexenoyl-CoA)

3D PDB for HMDB0006522 (trans-3-Hexenoyl-CoA)

SMILES for HMDB0006522 (trans-3-Hexenoyl-CoA)

INCHI for HMDB0006522 (trans-3-Hexenoyl-CoA)

Structure for HMDB0006522 (trans-3-Hexenoyl-CoA)

3D Structure for HMDB0006522 (trans-3-Hexenoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra

Enzymes