MiMeDB: Showing metabocard for 2,3-dehydroadipyl-CoA (MMDBc0031783)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:49:09 UTC

Update Date

2024-04-30 19:51:59 UTC

Metabolite ID

MMDBc0031783

Metabolite Identification

Common Name

2,3-dehydroadipyl-CoA

Description

2,3-Dehydroadipyl-CoA is an intermediate in phenylacetate degradation. It is a substrate for the enzyme 2,3-dehydroadipyl-CoA hydratase which catalyzes the reversible conversion of enzymatically produced 2,3-dehydroadipyl-CoA into 3-hydroxyadipyl-CoA.

Structure

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

 
  Mrv0541 07191212442D          
 
 57 59  0  0  1  0            999 V2000
    9.2400  -12.1275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3850  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0863  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5300  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2313  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -11.7150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3763  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0775  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8200  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0863  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -10.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3763  -11.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3763  -12.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -12.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4700  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8088   -9.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6338   -9.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8813   -8.4150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2213   -7.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613   -8.4150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6650   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3138   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1288   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9538   -9.8588    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.9538   -9.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7788   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9538  -10.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713   -8.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288   -6.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838   -7.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -8.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -6.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8200   -8.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450   -8.4150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450   -7.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4700   -8.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488  -11.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975  -10.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500  -12.9113    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 22 28  1  1  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
 39 43  1  0  0  0  0
 26 36  1  6  0  0  0
 27 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 19 48  1  0  0  0  0
  1 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 49 56  2  0  0  0  0
 54 57  2  0  0  0  0
M  END

HMDB0060392
     RDKit          3D
5-Carboxy-2-pentenoyl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
    0.8909   -4.3424    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -3.4154   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -4.2007   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -2.1404    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -2.4314    1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -0.9374    2.0680 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1496   -1.0720    3.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    0.2831    1.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.6773    1.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    0.6813    0.8719 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4807    0.7990   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    2.0584    1.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    0.5815    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381    0.2404    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876    0.1000    1.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9070    1.2399    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2036    0.7227    0.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0561    1.6481   -0.3248 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5420    1.6847   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3157    2.7659   -1.7379 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3357    3.4789   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9767    4.6493   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7882    5.4033   -1.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7836    5.1001    1.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0189    4.4193    1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4092    3.2779    1.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5411    2.7537    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9747   -0.5364   -0.4478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9250   -1.4627    0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5666   -0.9230   -0.0013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6532   -2.1704    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700   -3.3107   -0.1453 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3905   -4.6233   -0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902   -3.6081    0.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852   -2.7686   -1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -3.0167   -1.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0618   -2.1604   -2.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -2.3064   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -2.9451   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -0.9226   -1.5683 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -0.2700   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.9016   -1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113   -0.2802   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    0.6221   -0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387   -0.6874   -1.9092 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748   -0.1215   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5404    1.3587   -1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2306    1.7698   -1.0636 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2076    1.4969    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441    1.3578    1.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4484    1.4281    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6265    1.5599    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8837    1.4870    1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6825    2.7509    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9278    2.5922    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1659    1.5397    2.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8588    3.6055    2.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -5.0482   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -5.0088    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -3.8550    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -3.9490   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -3.9824   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -5.2757   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -1.5527    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -1.5687   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    0.2014    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    2.8787    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -0.7429    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    1.0372    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8089   -0.2176    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5976    0.4710    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3445    0.9327   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3859    4.9364   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8404    6.4615   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8387    4.7375    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0497   -0.3879   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7246   -1.5607    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8801   -0.8896   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238   -4.5047    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9600   -2.4120   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -3.9560   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -2.3192   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.3462   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    0.8161   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -0.4799   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -0.6243   -2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -1.9913   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372   -1.4462   -2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242   -0.2812   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603   -0.6091   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228    1.9140   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4549    1.6403   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4467    1.2726    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6407    1.7147   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4945    0.6349    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6877    1.2430    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1074    3.6034    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9821    2.9218    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8141    4.3683    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
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 43 45  1  0
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 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
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 55 56  2  0
 55 57  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  8 66  1  0
 12 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  1
 17 71  1  1
 19 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 28 76  1  6
 29 77  1  0
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 51 93  1  0
 52 94  1  0
 53 95  1  0
 53 96  1  0
 54 97  1  0
 54 98  1  0
 57 99  1  0
M  END

 
  Mrv0541 07191212442D          
 
 57 59  0  0  1  0            999 V2000
    9.2400  -12.1275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3850  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0863  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5300  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2313  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -11.7150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3763  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0775  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8200  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0863  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -10.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3763  -11.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3763  -12.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -12.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4700  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8088   -9.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6338   -9.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8813   -8.4150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2213   -7.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613   -8.4150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6650   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3138   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1288   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9538   -9.8588    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.9538   -9.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7788   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9538  -10.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713   -8.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288   -6.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838   -7.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -8.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -6.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8200   -8.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450   -8.4150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450   -7.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4700   -8.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488  -11.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975  -10.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500  -12.9113    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 22 28  1  1  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
 39 43  1  0  0  0  0
 26 36  1  6  0  0  0
 27 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 19 48  1  0  0  0  0
  1 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 49 56  2  0  0  0  0
 54 57  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031783

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@H](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=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4+/t15-,20-,21-,22+,26-/m1/s1

> <INCHI_KEY>
ZFXICKRXPZTFPB-KCQRSJHASA-N

> <FORMULA>
C27H42N7O19P3S

> <MOLECULAR_WEIGHT>
893.644

> <EXACT_MASS>
893.146902423

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
77.97501569801122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-6-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-6-oxohex-4-enoic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-6.0319843965250115

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
2.667529651022029

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.825063129796769

> <JCHEM_PKA_STRONGEST_BASIC>
5.00883125864133

> <JCHEM_POLAR_SURFACE_AREA>
400.93

> <JCHEM_REFRACTIVITY>
193.39660000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2,3-didehydroadipoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060392
     RDKit          3D
5-Carboxy-2-pentenoyl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
    0.8909   -4.3424    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -3.4154   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -4.2007   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -2.1404    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -2.4314    1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -0.9374    2.0680 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1496   -1.0720    3.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    0.2831    1.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.6773    1.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    0.6813    0.8719 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4807    0.7990   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    2.0584    1.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    0.5815    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381    0.2404    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876    0.1000    1.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9070    1.2399    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2036    0.7227    0.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0561    1.6481   -0.3248 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5420    1.6847   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3157    2.7659   -1.7379 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3357    3.4789   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9767    4.6493   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7882    5.4033   -1.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7836    5.1001    1.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0189    4.4193    1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4092    3.2779    1.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5411    2.7537    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9747   -0.5364   -0.4478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9250   -1.4627    0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5666   -0.9230   -0.0013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6532   -2.1704    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700   -3.3107   -0.1453 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3905   -4.6233   -0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902   -3.6081    0.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852   -2.7686   -1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -3.0167   -1.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0618   -2.1604   -2.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -2.3064   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -2.9451   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -0.9226   -1.5683 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -0.2700   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.9016   -1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113   -0.2802   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    0.6221   -0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387   -0.6874   -1.9092 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748   -0.1215   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5404    1.3587   -1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2306    1.7698   -1.0636 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2076    1.4969    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441    1.3578    1.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4484    1.4281    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6265    1.5599    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8837    1.4870    1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6825    2.7509    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9278    2.5922    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1659    1.5397    2.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8588    3.6055    2.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -5.0482   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -5.0088    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -3.8550    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -3.9490   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -3.9824   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -5.2757   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -1.5527    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -1.5687   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    0.2014    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    2.8787    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -0.7429    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    1.0372    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8089   -0.2176    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5976    0.4710    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3445    0.9327   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3859    4.9364   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8404    6.4615   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8387    4.7375    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0497   -0.3879   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7246   -1.5607    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8801   -0.8896   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238   -4.5047    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9600   -2.4120   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -3.9560   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -2.3192   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.3462   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    0.8161   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -0.4799   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -0.6243   -2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -1.9913   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372   -1.4462   -2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242   -0.2812   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603   -0.6091   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228    1.9140   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4549    1.6403   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4467    1.2726    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6407    1.7147   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4945    0.6349    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6877    1.2430    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1074    3.6034    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9821    2.9218    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8141    4.3683    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
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  9 10  1  0
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 13 14  1  0
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  2 36  1  0
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 46 47  1  0
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 53 95  1  0
 53 96  1  0
 54 97  1  0
 54 98  1  0
 57 99  1  0
M  END

HEADER    PROTEIN                                 19-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-12         0                                  
HETATM    1  S   UNK     0      17.248 -22.638   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      18.557 -21.868   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.943 -22.638   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      21.252 -21.868   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      22.561 -22.638   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.947 -21.868   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.256 -22.638   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      26.565 -21.868   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      27.951 -22.638   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.260 -21.868   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.569 -22.638   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.878 -21.868   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      33.264 -22.638   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      22.561 -24.178   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      27.951 -24.178   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      29.260 -20.328   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      30.569 -21.098   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.569 -24.178   0.000  0.00  0.00           C+0
HETATM   19  P   UNK     0      34.804 -22.638   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      36.344 -22.638   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      34.804 -24.178   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      27.643 -17.171   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.183 -17.171   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.645 -15.708   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      28.413 -14.784   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      27.181 -15.708   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.108 -15.246   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      26.719 -18.403   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      30.107 -18.403   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      31.647 -18.403   0.000  0.00  0.00           P+0
HETATM   31  O   UNK     0      31.647 -16.863   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      33.187 -18.403   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      31.647 -19.943   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      22.638 -13.706   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.638 -15.246   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      25.333 -15.246   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      25.333 -13.706   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      23.947 -12.936   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      21.329 -12.936   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      19.943 -13.706   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      19.943 -15.246   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      21.329 -16.016   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      21.329 -11.396   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      33.264 -15.708   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0      34.804 -15.708   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0      34.804 -14.168   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      36.344 -15.708   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      34.804 -19.250   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      15.862 -21.791   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.630 -22.638   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.244 -21.791   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.858 -22.638   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.472 -21.791   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.240 -22.638   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.931 -21.791   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      15.862 -20.328   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.240 -24.101   0.000  0.00  0.00           O+0
CONECT    1    2   49                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   17   18                                             
CONECT   12   11   13                                                       
CONECT   13   12   19                                                       
CONECT   14    5                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   11                                                            
CONECT   19   13   20   21   48                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   23   26   28                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   22   36                                                  
CONECT   27   24   44                                                       
CONECT   28   22                                                            
CONECT   29   23   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   35   38   39                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   26                                                  
CONECT   37   36   38                                                       
CONECT   38   37   34                                                       
CONECT   39   34   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   35                                                       
CONECT   43   39                                                            
CONECT   44   27   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   19                                                       
CONECT   49    1   50   56                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54                                                            
CONECT   56   49                                                            
CONECT   57   54                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0060392
HETATM    1  C1  UNL     1       0.891  -4.342   0.348  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.054  -3.415  -0.484  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.158  -4.201  -0.979  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.329  -2.140   0.201  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.055  -2.431   1.342  1.00  0.00           O  
HETATM    6  P1  UNL     1      -1.470  -0.937   2.068  1.00  0.00           P  
HETATM    7  O2  UNL     1      -1.150  -1.072   3.540  1.00  0.00           O  
HETATM    8  O3  UNL     1      -0.503   0.283   1.445  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.103  -0.677   1.779  1.00  0.00           O  
HETATM   10  P2  UNL     1      -3.439   0.681   0.872  1.00  0.00           P  
HETATM   11  O5  UNL     1      -2.481   0.799  -0.317  1.00  0.00           O  
HETATM   12  O6  UNL     1      -3.195   2.058   1.827  1.00  0.00           O  
HETATM   13  O7  UNL     1      -5.042   0.582   0.314  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.838   0.240   1.381  1.00  0.00           C  
HETATM   15  C6  UNL     1      -7.288   0.100   1.073  1.00  0.00           C  
HETATM   16  O8  UNL     1      -7.907   1.240   0.585  1.00  0.00           O  
HETATM   17  C7  UNL     1      -9.204   0.723   0.357  1.00  0.00           C  
HETATM   18  N1  UNL     1     -10.056   1.648  -0.325  1.00  0.00           N  
HETATM   19  C8  UNL     1     -10.542   1.685  -1.548  1.00  0.00           C  
HETATM   20  N2  UNL     1     -11.316   2.766  -1.738  1.00  0.00           N  
HETATM   21  C9  UNL     1     -11.336   3.479  -0.566  1.00  0.00           C  
HETATM   22  C10 UNL     1     -11.977   4.649  -0.254  1.00  0.00           C  
HETATM   23  N3  UNL     1     -12.788   5.403  -1.106  1.00  0.00           N  
HETATM   24  N4  UNL     1     -11.784   5.100   1.030  1.00  0.00           N  
HETATM   25  C11 UNL     1     -11.019   4.419   1.885  1.00  0.00           C  
HETATM   26  N5  UNL     1     -10.409   3.278   1.538  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.541   2.754   0.292  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.975  -0.536  -0.448  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.925  -1.463   0.032  1.00  0.00           O  
HETATM   30  C14 UNL     1      -7.567  -0.923  -0.001  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.653  -2.170   0.617  1.00  0.00           O  
HETATM   32  P3  UNL     1      -6.670  -3.311  -0.145  1.00  0.00           P  
HETATM   33  O11 UNL     1      -7.391  -4.623  -0.341  1.00  0.00           O  
HETATM   34  O12 UNL     1      -5.290  -3.608   0.782  1.00  0.00           O  
HETATM   35  O13 UNL     1      -6.185  -2.769  -1.674  1.00  0.00           O  
HETATM   36  C15 UNL     1       0.872  -3.017  -1.725  1.00  0.00           C  
HETATM   37  O14 UNL     1       0.062  -2.160  -2.452  1.00  0.00           O  
HETATM   38  C16 UNL     1       2.094  -2.306  -1.295  1.00  0.00           C  
HETATM   39  O15 UNL     1       3.018  -2.945  -0.674  1.00  0.00           O  
HETATM   40  N6  UNL     1       2.243  -0.923  -1.568  1.00  0.00           N  
HETATM   41  C17 UNL     1       3.482  -0.270  -1.128  1.00  0.00           C  
HETATM   42  C18 UNL     1       4.637  -0.902  -1.863  1.00  0.00           C  
HETATM   43  C19 UNL     1       5.911  -0.280  -1.388  1.00  0.00           C  
HETATM   44  O16 UNL     1       5.874   0.622  -0.497  1.00  0.00           O  
HETATM   45  N7  UNL     1       7.139  -0.687  -1.909  1.00  0.00           N  
HETATM   46  C20 UNL     1       8.375  -0.121  -1.472  1.00  0.00           C  
HETATM   47  C21 UNL     1       8.540   1.359  -1.689  1.00  0.00           C  
HETATM   48  S1  UNL     1      10.231   1.770  -1.064  1.00  0.00           S  
HETATM   49  C22 UNL     1      10.208   1.497   0.678  1.00  0.00           C  
HETATM   50  O17 UNL     1       9.144   1.358   1.308  1.00  0.00           O  
HETATM   51  C23 UNL     1      11.448   1.428   1.438  1.00  0.00           C  
HETATM   52  C24 UNL     1      12.627   1.560   0.815  1.00  0.00           C  
HETATM   53  C25 UNL     1      13.884   1.487   1.591  1.00  0.00           C  
HETATM   54  C26 UNL     1      14.682   2.751   1.470  1.00  0.00           C  
HETATM   55  C27 UNL     1      15.928   2.592   2.274  1.00  0.00           C  
HETATM   56  O18 UNL     1      16.166   1.540   2.935  1.00  0.00           O  
HETATM   57  O19 UNL     1      16.859   3.606   2.312  1.00  0.00           O  
HETATM   58  H1  UNL     1       1.417  -5.048  -0.352  1.00  0.00           H  
HETATM   59  H2  UNL     1       0.219  -5.009   0.946  1.00  0.00           H  
HETATM   60  H3  UNL     1       1.576  -3.855   1.048  1.00  0.00           H  
HETATM   61  H4  UNL     1      -2.024  -3.949  -0.358  1.00  0.00           H  
HETATM   62  H5  UNL     1      -1.377  -3.982  -2.047  1.00  0.00           H  
HETATM   63  H6  UNL     1      -0.907  -5.276  -0.930  1.00  0.00           H  
HETATM   64  H7  UNL     1       0.593  -1.553   0.393  1.00  0.00           H  
HETATM   65  H8  UNL     1      -0.962  -1.569  -0.524  1.00  0.00           H  
HETATM   66  H9  UNL     1       0.418   0.201   1.810  1.00  0.00           H  
HETATM   67  H10 UNL     1      -3.238   2.879   1.312  1.00  0.00           H  
HETATM   68  H11 UNL     1      -5.485  -0.743   1.751  1.00  0.00           H  
HETATM   69  H12 UNL     1      -5.722   1.037   2.150  1.00  0.00           H  
HETATM   70  H13 UNL     1      -7.809  -0.218   1.998  1.00  0.00           H  
HETATM   71  H14 UNL     1      -9.598   0.471   1.384  1.00  0.00           H  
HETATM   72  H15 UNL     1     -10.344   0.933  -2.320  1.00  0.00           H  
HETATM   73  H16 UNL     1     -13.386   4.936  -1.815  1.00  0.00           H  
HETATM   74  H17 UNL     1     -12.840   6.462  -1.082  1.00  0.00           H  
HETATM   75  H18 UNL     1     -10.839   4.737   2.923  1.00  0.00           H  
HETATM   76  H19 UNL     1      -9.050  -0.388  -1.523  1.00  0.00           H  
HETATM   77  H20 UNL     1      -9.725  -1.561   1.000  1.00  0.00           H  
HETATM   78  H21 UNL     1      -6.880  -0.890  -0.847  1.00  0.00           H  
HETATM   79  H22 UNL     1      -5.324  -4.505   1.175  1.00  0.00           H  
HETATM   80  H23 UNL     1      -6.960  -2.412  -2.200  1.00  0.00           H  
HETATM   81  H24 UNL     1       1.109  -3.956  -2.267  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.143  -2.319  -3.428  1.00  0.00           H  
HETATM   83  H26 UNL     1       1.537  -0.346  -2.059  1.00  0.00           H  
HETATM   84  H27 UNL     1       3.414   0.816  -1.314  1.00  0.00           H  
HETATM   85  H28 UNL     1       3.616  -0.480  -0.031  1.00  0.00           H  
HETATM   86  H29 UNL     1       4.591  -0.624  -2.968  1.00  0.00           H  
HETATM   87  H30 UNL     1       4.679  -1.991  -1.814  1.00  0.00           H  
HETATM   88  H31 UNL     1       7.137  -1.446  -2.659  1.00  0.00           H  
HETATM   89  H32 UNL     1       8.524  -0.281  -0.365  1.00  0.00           H  
HETATM   90  H33 UNL     1       9.260  -0.609  -1.933  1.00  0.00           H  
HETATM   91  H34 UNL     1       7.823   1.914  -1.056  1.00  0.00           H  
HETATM   92  H35 UNL     1       8.455   1.640  -2.742  1.00  0.00           H  
HETATM   93  H36 UNL     1      11.447   1.273   2.494  1.00  0.00           H  
HETATM   94  H37 UNL     1      12.641   1.715  -0.232  1.00  0.00           H  
HETATM   95  H38 UNL     1      14.494   0.635   1.200  1.00  0.00           H  
HETATM   96  H39 UNL     1      13.688   1.243   2.654  1.00  0.00           H  
HETATM   97  H40 UNL     1      14.107   3.603   1.900  1.00  0.00           H  
HETATM   98  H41 UNL     1      14.982   2.922   0.418  1.00  0.00           H  
HETATM   99  H42 UNL     1      16.814   4.368   1.653  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    4   36
CONECT    3   61   62   63
CONECT    4    5   64   65
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   66
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   67
CONECT   13   14
CONECT   14   15   68   69
CONECT   15   16   30   70
CONECT   16   17
CONECT   17   18   28   71
CONECT   18   19   27
CONECT   19   20   20   72
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   73   74
CONECT   24   25   25
CONECT   25   26   75
CONECT   26   27   27
CONECT   28   29   30   76
CONECT   29   77
CONECT   30   31   78
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   79
CONECT   35   80
CONECT   36   37   38   81
CONECT   37   82
CONECT   38   39   39   40
CONECT   40   41   83
CONECT   41   42   84   85
CONECT   42   43   86   87
CONECT   43   44   44   45
CONECT   45   46   88
CONECT   46   47   89   90
CONECT   47   48   91   92
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   52   93
CONECT   52   53   94
CONECT   53   54   95   96
CONECT   54   55   97   98
CONECT   55   56   56   57
CONECT   57   99
END

HMDB0060392
     RDKit          3D
5-Carboxy-2-pentenoyl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
    0.8909   -4.3424    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -3.4154   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -4.2007   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -2.1404    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -2.4314    1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -0.9374    2.0680 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1496   -1.0720    3.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    0.2831    1.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.6773    1.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    0.6813    0.8719 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4807    0.7990   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    2.0584    1.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    0.5815    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381    0.2404    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876    0.1000    1.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9070    1.2399    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2036    0.7227    0.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0561    1.6481   -0.3248 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5420    1.6847   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3157    2.7659   -1.7379 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3357    3.4789   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9767    4.6493   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7882    5.4033   -1.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7836    5.1001    1.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0189    4.4193    1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4092    3.2779    1.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5411    2.7537    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9747   -0.5364   -0.4478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9250   -1.4627    0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5666   -0.9230   -0.0013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6532   -2.1704    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700   -3.3107   -0.1453 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3905   -4.6233   -0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902   -3.6081    0.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852   -2.7686   -1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -3.0167   -1.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0618   -2.1604   -2.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -2.3064   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -2.9451   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -0.9226   -1.5683 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -0.2700   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.9016   -1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113   -0.2802   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    0.6221   -0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387   -0.6874   -1.9092 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748   -0.1215   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5404    1.3587   -1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2306    1.7698   -1.0636 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2076    1.4969    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441    1.3578    1.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4484    1.4281    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6265    1.5599    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8837    1.4870    1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6825    2.7509    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9278    2.5922    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1659    1.5397    2.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8588    3.6055    2.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -5.0482   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -5.0088    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -3.8550    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -3.9490   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -3.9824   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -5.2757   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -1.5527    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -1.5687   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    0.2014    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    2.8787    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -0.7429    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    1.0372    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8089   -0.2176    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5976    0.4710    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3445    0.9327   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3859    4.9364   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8404    6.4615   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8387    4.7375    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0497   -0.3879   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7246   -1.5607    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8801   -0.8896   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238   -4.5047    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9600   -2.4120   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -3.9560   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -2.3192   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.3462   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    0.8161   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -0.4799   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -0.6243   -2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -1.9913   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372   -1.4462   -2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242   -0.2812   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603   -0.6091   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228    1.9140   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4549    1.6403   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4467    1.2726    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6407    1.7147   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4945    0.6349    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6877    1.2430    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1074    3.6034    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9821    2.9218    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8141    4.3683    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  8 66  1  0
 12 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  1
 17 71  1  1
 19 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 28 76  1  6
 29 77  1  0
 30 78  1  6
 34 79  1  0
 35 80  1  0
 36 81  1  6
 37 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 45 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 51 93  1  0
 52 94  1  0
 53 95  1  0
 53 96  1  0
 54 97  1  0
 54 98  1  0
 57 99  1  0
M  END

Synonyms

Value	Source
(e)-3,4-Dehydroadipoyl-CoA	ChEBI
2,3-Didehydroadipyl-CoA	Kegg

Molecular Formula

C₂₇H₄₂N₇O₁₉P₃S

Average Mass

893.644

Monoisotopic Mass

893.146902423

IUPAC Name

(4E)-6-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-6-oxohex-4-enoic acid

Traditional Name

trans-2,3-didehydroadipoyl-coa

CAS Registry Number

Not Available

SMILES

O[C@H](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=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCC(O)=O

InChI Identifier

InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4+/t15-,20-,21-,22+,26-/m1/s1

InChI Key

ZFXICKRXPZTFPB-KCQRSJHASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Hydroxybenzoic acid
Monocyclic monoterpenoid
Benzoic acid or derivatives
Benzoic acid
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monohydroxybenzoic acid (CHEBI:61122 )
Other Prenol lipids (C05848 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.16 g/L	ALOGPS
logP	-0.21	ALOGPS
logP	-6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	5.01	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	400.93 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	193.4 m³·mol⁻¹	ChemAxon
Polarizability	77.98 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1922000130-7f64797205f4c5a0799d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0933000000-02ff8b4f16369cd99c6a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2911000000-dccaccec5a4ef0c29d6e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-3911030450-c20f26f9727f01bfff34	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-3911010010-c72024d64ac9c2d76bb0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-c0c56fb21cc884106020	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004u-0200000090-be9fb26b71e54a88c466	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0901000160-224040439203b998045f	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0119000000-17a09959c8b36d05b052	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000000090-5ff647d6f62bf4c645f4	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0597-5800001690-98c1caedf251d7207161	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9202423730-7094fc194ad3dbe28e06	2021-10-12	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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
MMDBp0192047	Peroxisomal bifunctional enzyme	Unknown	Q08426	Homo sapiens
MMDBp0192055	Enoyl-CoA hydratase, mitochondrial	Enzyme	P30084	Homo sapiens
MMDBp0192056	Trifunctional enzyme subunit alpha, mitochondrial	Unknown	P40939	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

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	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Haliotis	FooDB	Manually Annotated
Animal	Strombidae	FooDB	Manually Annotated
Animal	Clupea harengus harengus	FooDB	Manually Annotated
Animal	Undaria pinnatifida	FooDB	Manually Annotated
Animal	Peprilus triacanthus	FooDB	Manually Annotated
Animal	Rhodophyta	FooDB	Manually Annotated
Animal	Myoxocephalus	FooDB	Manually Annotated
Animal	Eucheuma	FooDB	Manually Annotated
Animal	Saccharina japonica	FooDB	Manually Annotated
Animal	Spirulina	FooDB	Manually Annotated
Animal	Lota lota	FooDB	Manually Annotated
Animal	Porphyra umbilicalis	FooDB	Manually Annotated
Animal	Chondrus crispus	FooDB	Manually Annotated
Animal	Laminaria	FooDB	Manually Annotated
Plant	Apium graveolens var. dulce	FooDB	Manually Annotated
Plant	Vitis	FooDB	Manually Annotated
Plant	Cucumis sativus	FooDB	Manually Annotated
Plant	Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant	Basella alba	FooDB	Manually Annotated
Plant	Citrus latifolia	FooDB	Manually Annotated
Plant	Carya illinoinensis	FooDB	Manually Annotated
Plant	Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant	Byrsonima crassifolia	FooDB	Manually Annotated
Plant	Ribes rubrum	FooDB	Manually Annotated
Plant	Capsicum pubescens	FooDB	Manually Annotated
Plant	Cinnamomum aromaticum	FooDB	Manually Annotated
Plant	Crateva religiosa	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Portulaca oleracea	FooDB	Manually Annotated
Plant	Vitis aestivalis	FooDB	Manually Annotated
Plant	Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant	Eugenia javanica	FooDB	Manually Annotated
Plant	Ipomoea batatas	FooDB	Manually Annotated
Plant	Mentha arvensis	FooDB	Manually Annotated
Plant	Pastinaca sativa	FooDB	Manually Annotated
Plant	Chenopodium album	FooDB	Manually Annotated
Plant	Cucurbita maxima	FooDB	Manually Annotated
Plant	Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant	Vaccinium stamineum	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant	Allium ampeloprasum	FooDB	Manually Annotated
Plant	Brassica oleracea	FooDB	Manually Annotated
Plant	Sechium edule	FooDB	Manually Annotated
Plant	Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant	Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant	Diospyros virginiana	FooDB	Manually Annotated
Plant	Origanum x majoricum	FooDB	Manually Annotated
Plant	Rubus x loganobaccus	FooDB	Manually Annotated
Plant	Tragopogon porrifolius	FooDB	Manually Annotated
Plant	Taraxacum officinale	FooDB	Manually Annotated
Plant	Rumex	FooDB	Manually Annotated
Plant	Allium ascalonicum	FooDB	Manually Annotated
Plant	Curcuma longa	FooDB	Manually Annotated
Plant	Rubus chamaemorus	FooDB	Manually Annotated
Plant	Ananas comosus	FooDB	Manually Annotated
Plant	Elettaria cardamomum	FooDB	Manually Annotated
Plant	Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant	Persea americana	FooDB	Manually Annotated
Plant	Amelanchier alnifolia	FooDB	Manually Annotated
Plant	Eugenia uniflora	FooDB	Manually Annotated
Plant	Annona reticulata	FooDB	Manually Annotated
Plant	Cichorium intybus	FooDB	Manually Annotated
Plant	Sesbania bispinosa	FooDB	Manually Annotated
Plant	Chenopodium quinoa	FooDB	Manually Annotated
Plant	Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant	Ribes x nidigrolaria	FooDB	Manually Annotated
Plant	Garcinia mangostana	FooDB	Manually Annotated
Plant	Cucumis melo	FooDB	Manually Annotated
Plant	Corchorus olitorius	FooDB	Manually Annotated
Plant	Dioscorea pentaphylla	FooDB	Manually Annotated
Plant	Juglans nigra	FooDB	Manually Annotated
Plant	Lathyrus sativus	FooDB	Manually Annotated
Plant	Allium tuberosum	FooDB	Manually Annotated
Plant	Cinnamomum verum	FooDB	Manually Annotated
Plant	Glycine max	FooDB	Manually Annotated
Plant	Petasites japonicus	FooDB	Manually Annotated
Plant	Gaylussacia baccata	FooDB	Manually Annotated
Plant	Prunus tomentosa	FooDB	Manually Annotated
Plant	Ocimum basilicum	FooDB	Manually Annotated
Plant	Mentha x piperita	FooDB	Manually Annotated
Plant	Maranta arundinacea	FooDB	Manually Annotated
Plant	Matteuccia struthiopteris	FooDB	Manually Annotated
Plant	Cucurbita moschata	FooDB	Manually Annotated
Plant	Macadamia	FooDB	Manually Annotated
Plant	Tilia	FooDB	Manually Annotated
Plant	Citrus limon	FooDB	Manually Annotated
Plant	Vaccinium myrtilloides	FooDB	Manually Annotated
Plant	Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant	Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant	Papaver	FooDB	Manually Annotated
Plant	Rosa	FooDB	Manually Annotated
Plant	Sesamum orientale	FooDB	Manually Annotated
Plant	Nelumbo	FooDB	Manually Annotated
Plant	Brassica oleracea var. conica	FooDB	Manually Annotated
Plant	Annona cherimola	FooDB	Manually Annotated
Plant	Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant	Brassica rapa	FooDB	Manually Annotated
Plant	Lippia graveolens	FooDB	Manually Annotated
Plant	Prunus	FooDB	Manually Annotated
Plant	Capparis spinosa	FooDB	Manually Annotated
Plant	Citrus sinensis	FooDB	Manually Annotated
Plant	Lens culinaris	FooDB	Manually Annotated
Plant	Vaccinium deliciosum	FooDB	Manually Annotated
Plant	Phaseolus lunatus	FooDB	Manually Annotated
Plant	Artocarpus heterophyllus	FooDB	Manually Annotated
Plant	Prunus virginiana	FooDB	Manually Annotated
Plant	Linum usitatissimum	FooDB	Manually Annotated
Plant	Musa acuminata	FooDB	Manually Annotated
Plant	Citrullus lanatus	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant	Macadamia tetraphylla	FooDB	Manually Annotated
Plant	Prunus domestica	FooDB	Manually Annotated
Plant	Prunus armeniaca	FooDB	Manually Annotated
Plant	Phyllostachys edulis	FooDB	Manually Annotated
Plant	Carum carvi	FooDB	Manually Annotated
Plant	Lagenaria siceraria	FooDB	Manually Annotated
Plant	Allium schoenoprasum	FooDB	Manually Annotated
Plant	Carissa macrocarpa	FooDB	Manually Annotated
Plant	Citrus reticulata	FooDB	Manually Annotated
Plant	Satureja hortensis	FooDB	Manually Annotated
Plant	Averrhoa carambola	FooDB	Manually Annotated
Plant	Brassica rapa var. rapa	FooDB	Manually Annotated
Plant	Sorbus aucuparia	FooDB	Manually Annotated
Plant	Anethum graveolens	FooDB	Manually Annotated
Plant	Nelumbo nucifera	FooDB	Manually Annotated
Plant	Coriandrum sativum	FooDB	Manually Annotated
Plant	Bertholletia excelsa	FooDB	Manually Annotated
Plant	Cymbopogon citratus	FooDB	Manually Annotated
Plant	Brassica oleracea var. costata	FooDB	Manually Annotated
Plant	Panax	FooDB	Manually Annotated
Plant	Ceratonia siliqua	FooDB	Manually Annotated
Plant	Luffa aegyptiaca	FooDB	Manually Annotated
Plant	Anacardium occidentale	FooDB	Manually Annotated
Plant	Carthamus tinctorius	FooDB	Manually Annotated
Plant	Rubus occidentalis	FooDB	Manually Annotated
Plant	Vigna umbellata	FooDB	Manually Annotated
Plant	Cicer arietinum	FooDB	Manually Annotated
Plant	Allium fistulosum	FooDB	Manually Annotated
Plant	Capsicum	FooDB	Manually Annotated
Plant	Vaccinium alaskaense	FooDB	Manually Annotated
Plant	Lupinus	FooDB	Manually Annotated
Plant	Tilia cordata	FooDB	Manually Annotated
Plant	Camellia sinensis	FooDB	Manually Annotated
Plant	Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. lycopersicum	FooDB	Manually Annotated
Plant	Durio zibethinus	FooDB	Manually Annotated
Plant	Eriobotrya japonica	FooDB	Manually Annotated
Plant	Brassica napus var. pabularia	FooDB	Manually Annotated
Plant	Oenothera biennis	FooDB	Manually Annotated
Plant	Diospyros kaki	FooDB	Manually Annotated
Plant	Phaseolus vulgaris	FooDB	Manually Annotated
Plant	Ribes glandulosum	FooDB	Manually Annotated
Plant	Theobroma cacao	FooDB	Manually Annotated
Plant	Virola surinamensis	FooDB	Manually Annotated
Plant	Daucus carota ssp. sativus	FooDB	Manually Annotated
Plant	Verbena officinalis	FooDB	Manually Annotated
Plant	Vaccinium oxycoccos	FooDB	Manually Annotated
Plant	Rumex acetosa	FooDB	Manually Annotated
Plant	Syzygium aromaticum	FooDB	Manually Annotated
Plant	Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant	Pyrus pyrifolia	FooDB	Manually Annotated
Plant	Vaccinium myrtillus	FooDB	Manually Annotated
Plant	Vaccinium parvifolium	FooDB	Manually Annotated
Plant	Aloysia triphylla	FooDB	Manually Annotated
Plant	Vicia faba	FooDB	Manually Annotated
Plant	Capsicum chinense	FooDB	Manually Annotated
Plant	Theobroma grandiflorum	FooDB	Manually Annotated
Plant	Vaccinium reticulatum	FooDB	Manually Annotated
Plant	Solanum quitoense	FooDB	Manually Annotated
Plant	Ginkgo biloba	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant	Flammulina velutipes	FooDB	Manually Annotated
Plant	Satureja montana	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Vitis vinifera	FooDB	Manually Annotated
Plant	Citrus japonica	FooDB	Manually Annotated
Plant	Prunus avium	FooDB	Manually Annotated
Plant	Perideridia oregana	FooDB	Manually Annotated
Plant	Vaccinium arboreum	FooDB	Manually Annotated
Plant	Pouteria sapota	FooDB	Manually Annotated
Plant	Wasabia japonica	FooDB	Manually Annotated
Plant	Capsicum annuum	FooDB	Manually Annotated
Plant	Piper nigrum	FooDB	Manually Annotated
Plant	Origanum onites	FooDB	Manually Annotated
Plant	Origanum vulgare	FooDB	Manually Annotated
Plant	Viburnum edule	FooDB	Manually Annotated
Plant	Dioscorea	FooDB	Manually Annotated
Plant	Brassica oleracea var. italica	FooDB	Manually Annotated
Plant	Momordica charantia	FooDB	Manually Annotated
Plant	Vaccinium uliginosum	FooDB	Manually Annotated
Plant	Castanea	FooDB	Manually Annotated
Plant	Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant	Solanum melongena	FooDB	Manually Annotated
Plant	Pleurotus ostreatus	FooDB	Manually Annotated
Plant	Cirsium	FooDB	Manually Annotated
Plant	Opuntia	FooDB	Manually Annotated
Plant	Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant	Colocasia esculenta	FooDB	Manually Annotated
Plant	Prunus persica var. persica	FooDB	Manually Annotated
Plant	Anthriscus cerefolium	FooDB	Manually Annotated
Plant	Nuphar lutea	FooDB	Manually Annotated
Plant	Lupinus albus	FooDB	Manually Annotated
Plant	Myristica fragrans	FooDB	Manually Annotated
Plant	Pachyrhizus erosus	FooDB	Manually Annotated
Plant	Cichorium endivia	FooDB	Manually Annotated
Plant	Apium graveolens	FooDB	Manually Annotated
Plant	Elaeis	FooDB	Manually Annotated
Plant	Cinnamomum	FooDB	Manually Annotated
Plant	Ribes uva-crispa	FooDB	Manually Annotated
Plant	Feijoa sellowiana	FooDB	Manually Annotated
Plant	Dysphania ambrosioides	FooDB	Manually Annotated
Plant	Raphanus sativus var. niger	FooDB	Manually Annotated
Plant	Photinia melanocarpa	FooDB	Manually Annotated
Plant	Salvia officinalis	FooDB	Manually Annotated
Plant	Rheum rhabarbarum	FooDB	Manually Annotated
Plant	Vaccinium	FooDB	Manually Annotated
Plant	Lablab purpureus	FooDB	Manually Annotated
Plant	Crocus sativus	FooDB	Manually Annotated
Plant	Citrus maxima	FooDB	Manually Annotated
Plant	Syzygium jambos	FooDB	Manually Annotated
Plant	Annona muricata	FooDB	Manually Annotated
Plant	Salix pulchra	FooDB	Manually Annotated
Plant	Castanea sativa	FooDB	Manually Annotated
Plant	Cydonia oblonga	FooDB	Manually Annotated
Plant	Fagus	FooDB	Manually Annotated
Plant	Cucurbita	FooDB	Manually Annotated
Plant	Opuntia cochenillifera	FooDB	Manually Annotated
Plant	Vaccinium ovatum	FooDB	Manually Annotated
Plant	Cocos nucifera	FooDB	Manually Annotated
Plant	Phaseolus coccineus	FooDB	Manually Annotated
Plant	Tamarindus indica	FooDB	Manually Annotated
Plant	Thymus pulegioides	FooDB	Manually Annotated
Plant	Mespilus germanica	FooDB	Manually Annotated
Plant	Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Mentha aquatica	FooDB	Manually Annotated
Plant	Salvia elegans	FooDB	Manually Annotated
Plant	Mentha	FooDB	Manually Annotated
Plant	Sagittaria latifolia	FooDB	Manually Annotated
Plant	Psidium guajava	FooDB	Manually Annotated
Plant	Solanum tuberosum	FooDB	Manually Annotated
Plant	Olea europaea	FooDB	Manually Annotated
Plant	Sambucus	FooDB	Manually Annotated
Plant	Pinus	FooDB	Manually Annotated
Plant	Syzygium cumini	FooDB	Manually Annotated
Plant	Tilia tomentosa	FooDB	Manually Annotated
Plant	Daucus carota	FooDB	Manually Annotated
Plant	Typha angustifolia	FooDB	Manually Annotated
Plant	Empetrum nigrum	FooDB	Manually Annotated
Plant	Valerianella locusta	FooDB	Manually Annotated
Plant	Myrica rubra	FooDB	Manually Annotated
Plant	Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant	Sisymbrium	FooDB	Manually Annotated
Plant	Vanilla	FooDB	Manually Annotated
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant	Carya	FooDB	Manually Annotated
Plant	Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant	Borago officinalis	FooDB	Manually Annotated
Plant	Raphanus sativus	FooDB	Manually Annotated
Plant	Prunus dulcis	FooDB	Manually Annotated
Plant	Vigna radiata	FooDB	Manually Annotated
Plant	Manihot esculenta	FooDB	Manually Annotated
Plant	Hyssopus officinalis	FooDB	Manually Annotated
Plant	Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant	Scorzonera hispanica	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant	Angelica keiskei	FooDB	Manually Annotated
Plant	Ipomoea aquatica	FooDB	Manually Annotated
Plant	Musa x paradisiaca	FooDB	Manually Annotated
Plant	Cuminum cyminum	FooDB	Manually Annotated
Plant	Rubus spectabilis	FooDB	Manually Annotated
Plant	Allium sativum	FooDB	Manually Annotated
Plant	Rubus idaeus	FooDB	Manually Annotated
Plant	Arachis hypogaea	FooDB	Manually Annotated
Plant	Cantharellus cibarius	FooDB	Manually Annotated
Plant	Sinapis alba	FooDB	Manually Annotated
Plant	Fragaria x ananassa	FooDB	Manually Annotated
Plant	Pyrus communis	FooDB	Manually Annotated
Plant	Brassica ruvo	FooDB	Manually Annotated
Plant	Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant	Morus nigra	FooDB	Manually Annotated
Plant	Solanum lycopersicum	FooDB	Manually Annotated
Plant	Abelmoschus esculentus	FooDB	Manually Annotated
Plant	Moringa oleifera	FooDB	Manually Annotated
Plant	Pinus edulis	FooDB	Manually Annotated
Plant	Passiflora edulis	FooDB	Manually Annotated
Plant	Opuntia macrorhiza	FooDB	Manually Annotated
Plant	Vigna angularis	FooDB	Manually Annotated
Plant	Mentha spicata	FooDB	Manually Annotated
Plant	Helianthus annuus	FooDB	Manually Annotated
Plant	Manilkara zapota	FooDB	Manually Annotated
Plant	Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant	Corylus	FooDB	Manually Annotated
Plant	Malus	FooDB	Manually Annotated
Plant	Pisum sativum	FooDB	Manually Annotated
Plant	Sambucus nigra	FooDB	Manually Annotated
Plant	Allium cepa	FooDB	Manually Annotated
Plant	Juglans	FooDB	Manually Annotated
Plant	Petroselinum crispum	FooDB	Manually Annotated
Plant	Ribes nigrum	FooDB	Manually Annotated
Plant	Zingiber officinale	FooDB	Manually Annotated
Plant	Mangifera indica	FooDB	Manually Annotated
Plant	Chamaemelum nobile	FooDB	Manually Annotated
Plant	Illicium verum	FooDB	Manually Annotated
Plant	Laurus nobilis	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Auricularia auricula-judae	FooDB	Manually Annotated
Plant	Attalea speciosa	FooDB	Manually Annotated
Plant	Juglans ailanthifolia	FooDB	Manually Annotated
Plant	Melissa officinalis	FooDB	Manually Annotated
Plant	Hippophae rhamnoides	FooDB	Manually Annotated
Plant	Polygonum alpinum	FooDB	Manually Annotated
Plant	Brassica juncea	FooDB	Manually Annotated
Plant	Spinacia oleracea	FooDB	Manually Annotated
Plant	Pediomelum esculentum	FooDB	Manually Annotated
Plant	Auricularia polytricha	FooDB	Manually Annotated
Plant	Camellia oleifera	FooDB	Manually Annotated
Plant	Vaccinium corymbosum	FooDB	Manually Annotated
Plant	Carica papaya	FooDB	Manually Annotated
Plant	Chrysanthemum coronarium	FooDB	Manually Annotated
Plant	Eleocharis dulcis	FooDB	Manually Annotated
Plant	Thymus vulgaris	FooDB	Manually Annotated
Plant	Actinidia chinensis	FooDB	Manually Annotated
Plant	Pimenta dioica	FooDB	Manually Annotated
Plant	Medicago sativa	FooDB	Manually Annotated
Plant	Vigna mungo	FooDB	Manually Annotated
Plant	Rubus arcticus	FooDB	Manually Annotated
Plant	Agaricus bisporus	FooDB	Manually Annotated
Plant	Cajanus cajan	FooDB	Manually Annotated
Plant	Rumex articus	FooDB	Manually Annotated
Plant	Origanum majorana	FooDB	Manually Annotated
Plant	Armoracia rusticana	FooDB	Manually Annotated
Plant	Prunus persica	FooDB	Manually Annotated
Plant	Hibiscus sabdariffa	FooDB	Manually Annotated
Plant	Benincasa hispida	FooDB	Manually Annotated
Plant	Canarium ovatum	FooDB	Manually Annotated
Plant	Ribes aureum var. villosum	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant	Foeniculum vulgare	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Phoenix dactylifera	FooDB	Manually Annotated
Plant	Vaccinium macrocarpon	FooDB	Manually Annotated
Plant	Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant	Arctium lappa	FooDB	Manually Annotated
Plant	Juglans cinerea	FooDB	Manually Annotated
Plant	Prunus cerasus	FooDB	Manually Annotated
Plant	Artocarpus altilis	FooDB	Manually Annotated
Plant	Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant	Rosmarinus officinalis	FooDB	Manually Annotated
Plant	Citrus x paradisi	FooDB	Manually Annotated
Plant	Vigna unguiculata	FooDB	Manually Annotated
Plant	Cynara scolymus	FooDB	Manually Annotated
Plant	Cyathea	FooDB	Manually Annotated
Plant	Metroxylon sagu	FooDB	Manually Annotated
Plant	Vitis rotundifolia	FooDB	Manually Annotated
Plant	Brosimum alicastrum	FooDB	Manually Annotated
Plant	Ficus carica	FooDB	Manually Annotated
Plant	Lentinus edodes	FooDB	Manually Annotated
Plant	Psidium cattleianum	FooDB	Manually Annotated
Plant	Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant	Castanea mollissima	FooDB	Manually Annotated
Plant	Lepidium sativum	FooDB	Manually Annotated
Plant	Morus	FooDB	Manually Annotated
Plant	Helianthus tuberosus	FooDB	Manually Annotated
Plant	Phytolacca americana	FooDB	Manually Annotated
Plant	Grifola frondosa	FooDB	Manually Annotated
Plant	Vitis labrusca	FooDB	Manually Annotated
Plant	Tetragonia tetragonioides	FooDB	Manually Annotated
Plant	Artemisia vulgaris	FooDB	Manually Annotated
Plant	Cucumis metuliferus	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Nephelium lappaceum	FooDB	Manually Annotated
Plant	Myrica	FooDB	Manually Annotated
Plant	Corylus avellana	FooDB	Manually Annotated
Plant	Castanea crenata	FooDB	Manually Annotated
Plant	Litchi chinensis	FooDB	Manually Annotated
Plant	Juglans regia	FooDB	Manually Annotated
Plant	Quercus	FooDB	Manually Annotated
Plant	Trigonella foenum-graecum	FooDB	Manually Annotated
Plant	Vaccinium angustifolium	FooDB	Manually Annotated
Plant	Malpighia emarginata	FooDB	Manually Annotated
Plant	Physalis	FooDB	Manually Annotated
Plant	Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant	Thelesperma	FooDB	Manually Annotated
Plant	Brassica napus	FooDB	Manually Annotated
Plant	Asparagus officinalis	FooDB	Manually Annotated
Plant	Chamerion angustifolium	FooDB	Manually Annotated
Plant	Levisticum officinale	FooDB	Manually Annotated
Plant	Pimpinella anisum	FooDB	Manually Annotated
Plant	Vaccinium elliottii	FooDB	Manually Annotated
Plant	Artemisia dracunculus	FooDB	Manually Annotated
Plant	Matricaria recutita	FooDB	Manually Annotated
Plant	Citrus aurantiifolia	FooDB	Manually Annotated
Plant	Ziziphus zizyphus	FooDB	Manually Annotated
Plant	Lactuca sativa	FooDB	Manually Annotated
Plant	Dimocarpus longan	FooDB	Manually Annotated
Plant	Eragrostis tef	FooDB	Manually Annotated
Plant	Salvia hispanica	FooDB	Manually Annotated
Plant	Pangium edule	FooDB	Manually Annotated
Plant	Pistacia vera	FooDB	Manually Annotated
Plant	Cynara cardunculus	FooDB	Manually Annotated
Plant	Malus pumila	FooDB	Manually Annotated
Plant	Vitellaria paradoxa	FooDB	Manually Annotated
Plant	Allium	FooDB	Manually Annotated
Plant	Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant	Punica granatum	FooDB	Manually Annotated
Plant	Agave	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Hedysarum alpinum	FooDB	Manually Annotated
Plant	Diospyros	FooDB	Manually Annotated
Plant	Vigna aconitifolia	FooDB	Manually Annotated
Plant	Amaranthus	FooDB	Manually Annotated
Plant	Gossypium	FooDB	Manually Annotated
Plant	Beta vulgaris	FooDB	Manually Annotated
Plant	Mammea americana	FooDB	Manually Annotated
Plant	Annona squamosa	FooDB	Manually Annotated
Plant	Brassica alboglabra	FooDB	Manually Annotated

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0060392

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030295

KNApSAcK ID

Not Available

Chemspider ID

21865675

KEGG Compound ID

C14144

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24798711

PDB ID

Not Available

ChEBI ID

49295

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2,3-dehydroadipyl-CoA (MMDBc0031783)

MOL for #<Metabolite:0x0000556b6af0a098>

3D MOL for #<Metabolite:0x0000556b6af0a098>

3D SDF for #<Metabolite:0x0000556b6af0a098>

3D-SDF for #<Metabolite:0x0000556b6af0a098>

PDB for #<Metabolite:0x0000556b6af0a098>

3D PDB for #<Metabolite:0x0000556b6af0a098>

SMILES for #<Metabolite:0x0000556b6af0a098>

INCHI for #<Metabolite:0x0000556b6af0a098>

Structure for #<Metabolite:0x0000556b6af0a098>

3D Structure for #<Metabolite:0x0000556b6af0a098>