MiMeDB: Showing metabocard for trans-Delta2, cis-delta4-decadienoyl-CoA (MMDBc0030213)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:58:37 UTC

Update Date

2024-04-30 19:44:48 UTC

Metabolite ID

MMDBc0030213

Metabolite Identification

Common Name

trans-Delta2, cis-delta4-decadienoyl-CoA

Description

Trans-delta2, cis-delta4-decadienoyl-coa belongs to the class of Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine. (inferred from compound structure)

Structure

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

      
  Mrv1572008171520562D          

 59 61  0  0  0  0            999 V2000
  -12.4290   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7146   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0001   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2856   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5712   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8567   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1422   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4278   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7133   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843   -0.9297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5699   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -0.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -1.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -0.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313   -1.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728   -0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037   -1.3422    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -2.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182   -1.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -1.3422    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451   -2.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201   -0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471   -0.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8616   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5760   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6623   -0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4692    0.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8817   -0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3297   -1.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022   -0.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1147   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   -1.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0079   -0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2543   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680    0.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8355    1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5891    0.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6754    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4290   -0.3115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8048    0.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    0.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    1.2497    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0277    1.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137    1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3922    2.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 40 53  1  0  0  0  0
 39 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 23 59  1  0  0  0  0
M  END

HMDB0300900
     RDKit          3D
(2E_4Z)ÔøΩ\decadienoyl-CoA
109111  0  0  0  0  0  0  0  0999 V2000
  -15.9829    4.1661   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7222    3.3326    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4927    1.8874    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3275    1.6745   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0377    2.1614   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9111    1.9452   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8533    1.2128   -0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6224    0.4848    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5216   -0.2421    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2810   -0.9776    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1236   -0.9205    2.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7994   -1.9507    1.8566 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8485   -1.8187    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898   -2.6528    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889   -2.1528    1.5327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -2.7814    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -3.7512    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -2.2885    2.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.1486    3.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -3.0842    1.8619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -1.8789    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.8252    2.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -1.8906    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -3.1004   -0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -0.8040   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427    0.5781   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.8957   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -1.0225   -2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -0.9901   -1.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -1.2304   -3.2247 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4326   -0.8318   -4.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -2.8822   -3.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.3083   -3.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5652   -0.2817   -1.8600 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.9936   -1.3026   -0.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927    1.2887   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250   -0.4967   -2.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8830   -0.8958   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3480   -1.0524   -1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8747    0.1275   -1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0244    0.4271   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9967    1.7238   -0.4218 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    1.9827    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6424    3.2804    1.0455 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2416    3.8725    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6261    5.1955   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3721    6.1703    0.7746 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2243    5.4543   -1.3865 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4380    4.4756   -2.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0756    3.1957   -2.0834 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4646    2.8877   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3773   -0.6883   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7313   -0.2706    1.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1532   -1.5618   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4589   -1.3649    1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2423   -2.7618    1.9300 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7665   -2.9896    2.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333   -4.1128    1.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9317   -2.4749    3.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0088    3.9033   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8910    5.2417   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2596    3.9472   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6347    3.3737    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8547    3.6877    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3203    1.3142    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4148    1.4697   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4780    2.0874   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2058    0.5724   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8966    1.5655    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0977    3.2493    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0063    2.4796   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0939    1.1445   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3173    0.5038    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7912   -0.2740   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4505   -2.0677   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4900   -0.7488    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340   -2.6150   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369   -3.7338    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136   -1.3453    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -1.2250    2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -2.4237    3.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -2.7907    3.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -4.1982    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -3.9610    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -1.6954    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -3.2745   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    1.2058   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    1.0426    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    0.5882    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -1.4150   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -1.3262   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    0.1339   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -2.0347   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -0.2929   -2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -3.0860   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    1.1919   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127   -0.0742   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569   -1.7936   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3919   -1.7774   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8471    0.4838   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0230    1.2842    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1030    6.6468    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3817    6.4431    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9287    4.7899   -3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2532   -1.2945   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4398   -2.6144   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9086   -4.1198    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1247   -3.3146    3.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 58108  1  0
 59109  1  0
M  END

      
  Mrv1572008171520562D          

 59 61  0  0  0  0            999 V2000
  -12.4290   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7146   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0001   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2856   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5712   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8567   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1422   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4278   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7133   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843   -0.9297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5699   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4478   -1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5747   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037   -1.3422    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -2.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182   -1.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -1.3422    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451   -2.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201   -0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471   -0.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8616   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5760   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6623   -0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4692    0.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8817   -0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3297   -1.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022   -0.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1147   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   -1.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0079   -0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2543   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680    0.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8355    1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5891    0.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6754    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4290   -0.3115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8048    0.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    0.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    1.2497    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0277    1.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137    1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3922    2.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 40 53  1  0  0  0  0
 39 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 23 59  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030213

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)

> <INCHI_KEY>
FASAKYLWSRDQOH-UHFFFAOYSA-N

> <FORMULA>
C31H50N7O17P3S

> <MOLECULAR_WEIGHT>
917.75

> <EXACT_MASS>
917.219675346

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
86.89576785028814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(deca-2,4-dienoylsulfanyl)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>
1.08

> <JCHEM_LOGP>
-2.2429927534992586

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9035538370263239

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207476508908771

> <JCHEM_PKA_STRONGEST_BASIC>
4.945907435196925

> <JCHEM_POLAR_SURFACE_AREA>
363.63000000000005

> <JCHEM_REFRACTIVITY>
211.25180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(deca-2,4-dienoylsulfanyl)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

$$$$

HMDB0300900
     RDKit          3D
(2E_4Z)ÔøΩ\decadienoyl-CoA
109111  0  0  0  0  0  0  0  0999 V2000
  -15.9829    4.1661   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7222    3.3326    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4927    1.8874    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3275    1.6745   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0377    2.1614   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9111    1.9452   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8533    1.2128   -0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6224    0.4848    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5216   -0.2421    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2810   -0.9776    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1236   -0.9205    2.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7994   -1.9507    1.8566 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8485   -1.8187    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898   -2.6528    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889   -2.1528    1.5327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -2.7814    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -3.7512    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -2.2885    2.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.1486    3.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -3.0842    1.8619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -1.8789    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.8252    2.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -1.8906    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -3.1004   -0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -0.8040   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427    0.5781   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.8957   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -1.0225   -2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -0.9901   -1.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -1.2304   -3.2247 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4326   -0.8318   -4.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -2.8822   -3.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.3083   -3.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5652   -0.2817   -1.8600 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.9936   -1.3026   -0.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927    1.2887   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250   -0.4967   -2.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8830   -0.8958   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3480   -1.0524   -1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8747    0.1275   -1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0244    0.4271   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9967    1.7238   -0.4218 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    1.9827    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6424    3.2804    1.0455 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2416    3.8725    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6261    5.1955   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3721    6.1703    0.7746 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2243    5.4543   -1.3865 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4380    4.4756   -2.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0756    3.1957   -2.0834 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4646    2.8877   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3773   -0.6883   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7313   -0.2706    1.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1532   -1.5618   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4589   -1.3649    1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2423   -2.7618    1.9300 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7665   -2.9896    2.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333   -4.1128    1.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9317   -2.4749    3.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0088    3.9033   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8910    5.2417   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2596    3.9472   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6347    3.3737    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8547    3.6877    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3203    1.3142    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4148    1.4697   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4780    2.0874   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2058    0.5724   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8966    1.5655    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0977    3.2493    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0063    2.4796   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0939    1.1445   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3173    0.5038    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7912   -0.2740   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4505   -2.0677   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4900   -0.7488    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340   -2.6150   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369   -3.7338    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136   -1.3453    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -1.2250    2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -2.4237    3.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -2.7907    3.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -4.1982    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -3.9610    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -1.6954    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -3.2745   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    1.2058   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    1.0426    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    0.5882    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -1.4150   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -1.3262   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    0.1339   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -2.0347   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -0.2929   -2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -3.0860   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    1.1919   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127   -0.0742   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569   -1.7936   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3919   -1.7774   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8471    0.4838   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0230    1.2842    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1030    6.6468    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3817    6.4431    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9287    4.7899   -3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2532   -1.2945   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5215    0.3044    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398   -2.6144   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9086   -4.1198    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1247   -3.3146    3.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 59109  1  0
M  END

HEADER    PROTEIN                                 17-AUG-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-AUG-15         0                                  
HETATM    1  C   UNK     0     -23.201  -1.735   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.867  -0.965   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.534  -1.735   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -19.200  -0.965   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.866  -1.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.533  -0.965   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.199  -1.735   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.865  -0.965   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.531  -1.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.198  -0.965   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -11.198   0.574   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      -9.864  -1.735   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      -8.530  -0.965   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.197  -1.735   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -5.863  -0.965   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -4.529  -1.735   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.529  -3.275   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.196  -0.965   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.862  -1.735   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.528  -0.965   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.805  -1.735   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.805  -3.275   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.139  -0.965   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.473  -1.735   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.703  -3.069   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.243  -0.402   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.806  -2.505   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.140  -1.735   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0       7.474  -2.505   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0       6.704  -3.839   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.244  -1.172   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.807  -3.275   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0      10.141  -2.505   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0      10.911  -3.839   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.371  -1.172   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.475  -1.735   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.808  -2.505   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.142  -1.735   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.303  -0.204   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.809   0.116   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.579  -1.217   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.549  -2.362   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      18.111  -1.378   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      18.881  -2.712   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      20.387  -2.392   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      20.548  -0.860   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.141  -0.234   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      18.980   1.298   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      20.226   2.203   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      21.633   1.576   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      21.794   0.045   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      23.201  -0.581   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0      16.436   1.523   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      13.159   0.826   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0      13.479   2.333   0.000  0.00  0.00           P+0
HETATM   56  O   UNK     0      14.985   2.013   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      11.972   2.653   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.799   3.839   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.139   0.574   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   59                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   54                                                  
CONECT   40   39   41   53                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   38                                                       
CONECT   43   41   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   43   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46   52                                                  
CONECT   52   51                                                            
CONECT   53   40                                                            
CONECT   54   39   55                                                       
CONECT   55   54   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55                                                            
CONECT   59   23                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

COMPND    HMDB0300900
HETATM    1  C1  UNL     1     -15.983   4.166  -0.806  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.722   3.333   0.431  1.00  0.00           C  
HETATM    3  C3  UNL     1     -15.493   1.887   0.064  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.328   1.675  -0.843  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.038   2.161  -0.201  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.911   1.945  -1.120  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.853   1.213  -0.898  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.622   0.485   0.317  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.522  -0.242   0.471  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.281  -0.978   1.690  1.00  0.00           C  
HETATM   11  O1  UNL     1     -10.124  -0.920   2.618  1.00  0.00           O  
HETATM   12  S1  UNL     1      -7.799  -1.951   1.857  1.00  0.00           S  
HETATM   13  C11 UNL     1      -6.849  -1.819   0.324  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.590  -2.653   0.415  1.00  0.00           C  
HETATM   15  N1  UNL     1      -4.789  -2.153   1.533  1.00  0.00           N  
HETATM   16  C13 UNL     1      -3.548  -2.781   1.831  1.00  0.00           C  
HETATM   17  O2  UNL     1      -3.139  -3.751   1.150  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.723  -2.288   2.961  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.488  -3.149   3.079  1.00  0.00           C  
HETATM   20  N2  UNL     1      -0.733  -3.084   1.862  1.00  0.00           N  
HETATM   21  C16 UNL     1      -0.190  -1.879   1.394  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.361  -0.825   2.055  1.00  0.00           O  
HETATM   23  C17 UNL     1       0.576  -1.891   0.120  1.00  0.00           C  
HETATM   24  O4  UNL     1       0.597  -3.100  -0.518  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.216  -0.804  -0.830  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.443   0.578  -0.254  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.242  -0.896  -1.228  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.019  -1.023  -2.093  1.00  0.00           C  
HETATM   29  O5  UNL     1       2.390  -0.990  -1.844  1.00  0.00           O  
HETATM   30  P1  UNL     1       3.297  -1.230  -3.225  1.00  0.00           P  
HETATM   31  O6  UNL     1       2.433  -0.832  -4.420  1.00  0.00           O  
HETATM   32  O7  UNL     1       3.600  -2.882  -3.387  1.00  0.00           O  
HETATM   33  O8  UNL     1       4.694  -0.308  -3.288  1.00  0.00           O  
HETATM   34  P2  UNL     1       5.565  -0.282  -1.860  1.00  0.00           P  
HETATM   35  O9  UNL     1       4.994  -1.303  -0.915  1.00  0.00           O  
HETATM   36  O10 UNL     1       5.393   1.289  -1.199  1.00  0.00           O  
HETATM   37  O11 UNL     1       7.225  -0.497  -2.109  1.00  0.00           O  
HETATM   38  C22 UNL     1       7.883  -0.896  -0.970  1.00  0.00           C  
HETATM   39  C23 UNL     1       9.348  -1.052  -1.305  1.00  0.00           C  
HETATM   40  O12 UNL     1       9.875   0.128  -1.746  1.00  0.00           O  
HETATM   41  C24 UNL     1      11.024   0.427  -1.069  1.00  0.00           C  
HETATM   42  N3  UNL     1      10.997   1.724  -0.422  1.00  0.00           N  
HETATM   43  C25 UNL     1      10.490   1.983   0.789  1.00  0.00           C  
HETATM   44  N4  UNL     1      10.642   3.280   1.046  1.00  0.00           N  
HETATM   45  C26 UNL     1      11.242   3.872   0.021  1.00  0.00           C  
HETATM   46  C27 UNL     1      11.626   5.196  -0.212  1.00  0.00           C  
HETATM   47  N5  UNL     1      11.372   6.170   0.775  1.00  0.00           N  
HETATM   48  N6  UNL     1      12.224   5.454  -1.386  1.00  0.00           N  
HETATM   49  C28 UNL     1      12.438   4.476  -2.289  1.00  0.00           C  
HETATM   50  N7  UNL     1      12.076   3.196  -2.083  1.00  0.00           N  
HETATM   51  C29 UNL     1      11.465   2.888  -0.905  1.00  0.00           C  
HETATM   52  C30 UNL     1      11.377  -0.688  -0.143  1.00  0.00           C  
HETATM   53  O13 UNL     1      11.731  -0.271   1.132  1.00  0.00           O  
HETATM   54  C31 UNL     1      10.153  -1.562  -0.157  1.00  0.00           C  
HETATM   55  O14 UNL     1       9.459  -1.365   1.026  1.00  0.00           O  
HETATM   56  P3  UNL     1       9.242  -2.762   1.930  1.00  0.00           P  
HETATM   57  O15 UNL     1       7.767  -2.990   2.098  1.00  0.00           O  
HETATM   58  O16 UNL     1       9.933  -4.113   1.189  1.00  0.00           O  
HETATM   59  O17 UNL     1       9.932  -2.475   3.465  1.00  0.00           O  
HETATM   60  H1  UNL     1     -17.009   3.903  -1.152  1.00  0.00           H  
HETATM   61  H2  UNL     1     -15.891   5.242  -0.574  1.00  0.00           H  
HETATM   62  H3  UNL     1     -15.260   3.947  -1.605  1.00  0.00           H  
HETATM   63  H4  UNL     1     -16.635   3.374   1.063  1.00  0.00           H  
HETATM   64  H5  UNL     1     -14.855   3.688   1.004  1.00  0.00           H  
HETATM   65  H6  UNL     1     -15.320   1.314   1.002  1.00  0.00           H  
HETATM   66  H7  UNL     1     -16.415   1.470  -0.420  1.00  0.00           H  
HETATM   67  H8  UNL     1     -14.478   2.087  -1.839  1.00  0.00           H  
HETATM   68  H9  UNL     1     -14.206   0.572  -0.967  1.00  0.00           H  
HETATM   69  H10 UNL     1     -12.897   1.566   0.707  1.00  0.00           H  
HETATM   70  H11 UNL     1     -13.098   3.249   0.066  1.00  0.00           H  
HETATM   71  H12 UNL     1     -12.006   2.480  -2.099  1.00  0.00           H  
HETATM   72  H13 UNL     1     -10.094   1.144  -1.681  1.00  0.00           H  
HETATM   73  H14 UNL     1     -11.317   0.504   1.125  1.00  0.00           H  
HETATM   74  H15 UNL     1      -8.791  -0.274  -0.349  1.00  0.00           H  
HETATM   75  H16 UNL     1      -7.451  -2.068  -0.568  1.00  0.00           H  
HETATM   76  H17 UNL     1      -6.490  -0.749   0.259  1.00  0.00           H  
HETATM   77  H18 UNL     1      -5.034  -2.615  -0.543  1.00  0.00           H  
HETATM   78  H19 UNL     1      -5.837  -3.734   0.563  1.00  0.00           H  
HETATM   79  H20 UNL     1      -5.114  -1.345   2.110  1.00  0.00           H  
HETATM   80  H21 UNL     1      -2.461  -1.225   2.852  1.00  0.00           H  
HETATM   81  H22 UNL     1      -3.285  -2.424   3.936  1.00  0.00           H  
HETATM   82  H23 UNL     1      -0.883  -2.791   3.951  1.00  0.00           H  
HETATM   83  H24 UNL     1      -1.752  -4.198   3.351  1.00  0.00           H  
HETATM   84  H25 UNL     1      -0.593  -3.961   1.323  1.00  0.00           H  
HETATM   85  H26 UNL     1       1.648  -1.695   0.442  1.00  0.00           H  
HETATM   86  H27 UNL     1      -0.166  -3.275  -1.125  1.00  0.00           H  
HETATM   87  H28 UNL     1       0.838   1.206  -1.105  1.00  0.00           H  
HETATM   88  H29 UNL     1      -0.530   1.043   0.016  1.00  0.00           H  
HETATM   89  H30 UNL     1       1.134   0.588   0.598  1.00  0.00           H  
HETATM   90  H31 UNL     1      -1.370  -1.415  -2.203  1.00  0.00           H  
HETATM   91  H32 UNL     1      -1.880  -1.326  -0.424  1.00  0.00           H  
HETATM   92  H33 UNL     1      -1.613   0.134  -1.403  1.00  0.00           H  
HETATM   93  H34 UNL     1       0.779  -2.035  -2.471  1.00  0.00           H  
HETATM   94  H35 UNL     1       0.767  -0.293  -2.885  1.00  0.00           H  
HETATM   95  H36 UNL     1       4.365  -3.086  -2.779  1.00  0.00           H  
HETATM   96  H37 UNL     1       5.595   1.192  -0.225  1.00  0.00           H  
HETATM   97  H38 UNL     1       7.813  -0.074  -0.226  1.00  0.00           H  
HETATM   98  H39 UNL     1       7.457  -1.794  -0.496  1.00  0.00           H  
HETATM   99  H40 UNL     1       9.392  -1.777  -2.158  1.00  0.00           H  
HETATM  100  H41 UNL     1      11.847   0.484  -1.843  1.00  0.00           H  
HETATM  101  H42 UNL     1      10.023   1.284   1.481  1.00  0.00           H  
HETATM  102  H43 UNL     1      12.103   6.647   1.340  1.00  0.00           H  
HETATM  103  H44 UNL     1      10.382   6.443   0.960  1.00  0.00           H  
HETATM  104  H45 UNL     1      12.929   4.790  -3.210  1.00  0.00           H  
HETATM  105  H46 UNL     1      12.253  -1.294  -0.521  1.00  0.00           H  
HETATM  106  H47 UNL     1      12.521   0.304   1.052  1.00  0.00           H  
HETATM  107  H48 UNL     1      10.440  -2.614  -0.298  1.00  0.00           H  
HETATM  108  H49 UNL     1      10.909  -4.120   1.247  1.00  0.00           H  
HETATM  109  H50 UNL     1      10.125  -3.315   3.945  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7    7   71
CONECT    7    8   72
CONECT    8    9    9   73
CONECT    9   10   74
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   79
CONECT   16   17   17   18
CONECT   18   19   80   81
CONECT   19   20   82   83
CONECT   20   21   84
CONECT   21   22   22   23
CONECT   23   24   25   85
CONECT   24   86
CONECT   25   26   27   28
CONECT   26   87   88   89
CONECT   27   90   91   92
CONECT   28   29   93   94
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   95
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36   96
CONECT   37   38
CONECT   38   39   97   98
CONECT   39   40   54   99
CONECT   40   41
CONECT   41   42   52  100
CONECT   42   43   51
CONECT   43   44   44  101
CONECT   44   45
CONECT   45   46   46   51
CONECT   46   47   48
CONECT   47  102  103
CONECT   48   49   49
CONECT   49   50  104
CONECT   50   51   51
CONECT   52   53   54  105
CONECT   53  106
CONECT   54   55  107
CONECT   55   56
CONECT   56   57   57   58   59
CONECT   58  108
CONECT   59  109
END

HMDB0300900
     RDKit          3D
(2E_4Z)ÔøΩ\decadienoyl-CoA
109111  0  0  0  0  0  0  0  0999 V2000
  -15.9829    4.1661   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7222    3.3326    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4927    1.8874    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3275    1.6745   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0377    2.1614   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9111    1.9452   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8533    1.2128   -0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6224    0.4848    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5216   -0.2421    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2810   -0.9776    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1236   -0.9205    2.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7994   -1.9507    1.8566 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8485   -1.8187    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898   -2.6528    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889   -2.1528    1.5327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -2.7814    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -3.7512    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -2.2885    2.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.1486    3.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -3.0842    1.8619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -1.8789    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.8252    2.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -1.8906    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -3.1004   -0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -0.8040   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427    0.5781   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.8957   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -1.0225   -2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -0.9901   -1.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -1.2304   -3.2247 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4326   -0.8318   -4.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -2.8822   -3.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.3083   -3.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5652   -0.2817   -1.8600 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.9936   -1.3026   -0.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927    1.2887   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250   -0.4967   -2.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8830   -0.8958   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3480   -1.0524   -1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8747    0.1275   -1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0244    0.4271   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9967    1.7238   -0.4218 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    1.9827    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6424    3.2804    1.0455 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2416    3.8725    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6261    5.1955   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3721    6.1703    0.7746 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2243    5.4543   -1.3865 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4380    4.4756   -2.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0756    3.1957   -2.0834 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4646    2.8877   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3773   -0.6883   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7313   -0.2706    1.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1532   -1.5618   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4589   -1.3649    1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2423   -2.7618    1.9300 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7665   -2.9896    2.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333   -4.1128    1.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9317   -2.4749    3.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0088    3.9033   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8910    5.2417   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2596    3.9472   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6347    3.3737    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8547    3.6877    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3203    1.3142    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4148    1.4697   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4780    2.0874   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2058    0.5724   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8966    1.5655    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0977    3.2493    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0063    2.4796   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0939    1.1445   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3173    0.5038    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7912   -0.2740   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4505   -2.0677   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4900   -0.7488    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340   -2.6150   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369   -3.7338    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136   -1.3453    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -1.2250    2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -2.4237    3.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -2.7907    3.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -4.1982    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -3.9610    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -1.6954    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -3.2745   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    1.2058   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    1.0426    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    0.5882    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -1.4150   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -1.3262   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    0.1339   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -2.0347   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -0.2929   -2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -3.0860   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    1.1919   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127   -0.0742   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569   -1.7936   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3919   -1.7774   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8471    0.4838   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0230    1.2842    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1030    6.6468    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3817    6.4431    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9287    4.7899   -3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2532   -1.2945   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5215    0.3044    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398   -2.6144   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9086   -4.1198    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1247   -3.3146    3.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
trans-Δ2, cis-δ4-decadienoyl-CoA	Generator

Molecular Formula

C₃₁H₅₀N₇O₁₇P₃S

Average Mass

917.75

Monoisotopic Mass

917.219675346

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(deca-2,4-dienoylsulfanyl)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

[5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(deca-2,4-dienoylsulfanyl)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

Not Available

SMILES

CCCCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)

InChI Key

FASAKYLWSRDQOH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Medium-chain 2-enoyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.18 g/L	ALOGPS
logP	1.08	ALOGPS
logP	-2.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.82	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	26	ChemAxon
Refractivity	211.25 m³·mol⁻¹	ChemAxon
Polarizability	86.9 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

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0019181	trans-Delta2, cis-delta4-decadienoyl-CoA	(2E)-Decenoyl-CoA	2,4-dienoyl-CoA reductase [(2E)-enoyl-CoA-producing]	Reduction	PathBank	31602464
MMDBr0038770	trans-Delta2, cis-delta4-decadienoyl-CoA	Deca‐2,4‐dienoate	Thioesterase TesA	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0300900

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

570869

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

656482

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Abe T, Fujino T, Fukuyama R, Minoshima S, Shimizu N, Toh H, Suzuki H, Yamamoto T: Human long-chain acyl-CoA synthetase: structure and chromosomal location. J Biochem. 1992 Jan;111(1):123-8. doi: 10.1093/oxfordjournals.jbchem.a123707. [PubMed:1607358 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for trans-Delta2, cis-delta4-decadienoyl-CoA (MMDBc0030213)

MOL for #<Metabolite:0x00005645c567e9c0>

3D MOL for #<Metabolite:0x00005645c567e9c0>

3D SDF for #<Metabolite:0x00005645c567e9c0>

3D-SDF for #<Metabolite:0x00005645c567e9c0>

PDB for #<Metabolite:0x00005645c567e9c0>

3D PDB for #<Metabolite:0x00005645c567e9c0>

SMILES for #<Metabolite:0x00005645c567e9c0>

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Structure for #<Metabolite:0x00005645c567e9c0>

3D Structure for #<Metabolite:0x00005645c567e9c0>