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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:58:04 UTC

Update Date

2022-03-07 03:17:44 UTC

HMDB ID

HMDB0060378

Secondary Accession Numbers

HMDB60378

Metabolite Identification

Common Name

3-Oxoadipyl-CoA

Description

3-Oxoadipyl-CoA, also known as b-ketoadipyl-CoA, belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. Thus, 3-oxoadipyl-CoA is considered to be a fatty ester lipid molecule. 3-Oxoadipyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 10231213582D          

 63 65  0  0  0  0            999 V2000
   10.4797   13.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8297   13.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   17.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   16.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7981    9.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6547   13.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0512    9.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5125    9.0444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5112   17.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9444    8.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4057    8.0524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5988    8.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6547   14.8194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6119    8.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1908    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   15.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8182    8.7669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6547   13.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3655    8.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112   18.5319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   16.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5256    7.2702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1045    7.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8582    9.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6387    8.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   17.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968   17.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   18.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   19.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534   17.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7413    7.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   15.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   14.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4560    8.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4164    8.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4961   11.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6711    9.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941   11.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5441   11.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7981   10.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   12.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2662    9.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9857    7.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   11.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2011    7.9268    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0836   10.6944    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   11.9319    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   18.9444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0160    8.3855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8866    7.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7739    8.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   14.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2676    8.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  1  0  0  0
 16  5  1  0  0  0  0
 17  4  1  0  0  0  0
 18  9  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  1  0  0  0  0
 23 19  2  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 27  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27 11  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  7  1  4  0  0  0
 29 16  2  0  0  0  0
 30  6  1  4  0  0  0
 30 25  2  0  0  0  0
 31 12  2  0  0  0  0
 31 23  1  0  0  0  0
 32 12  1  0  0  0  0
 32 24  2  0  0  0  0
 33 13  2  0  0  0  0
 33 19  1  0  0  0  0
 34 13  1  0  0  0  0
 34 24  1  0  0  0  0
 26 34  1  1  0  0  0
 35 14  2  0  0  0  0
 36 16  1  0  0  0  0
 37 17  2  0  0  0  0
 38 17  1  0  0  0  0
 39 18  2  0  0  0  0
 20 40  1  6  0  0  0
 22 41  1  1  0  0  0
 42 25  1  0  0  0  0
 50 10  1  0  0  0  0
 51 11  1  0  0  0  0
 52 15  1  0  0  0  0
 52 26  1  0  0  0  0
 21 53  1  6  0  0  0
 55 43  1  0  0  0  0
 55 44  1  0  0  0  0
 55 45  2  0  0  0  0
 55 53  1  0  0  0  0
 56 46  1  0  0  0  0
 56 47  2  0  0  0  0
 56 50  1  0  0  0  0
 56 54  1  0  0  0  0
 57 48  1  0  0  0  0
 57 49  2  0  0  0  0
 57 51  1  0  0  0  0
 57 54  1  0  0  0  0
 58  8  1  0  0  0  0
 58 18  1  0  0  0  0
 15 59  1  6  0  0  0
 20 60  1  1  0  0  0
 21 61  1  1  0  0  0
 22 62  1  1  0  0  0
 26 63  1  6  0  0  0
M  END

HMDB0060378
     RDKit          3D
3-Oxoadipyl-CoA
100102  0  0  0  0  0  0  0  0999 V2000
    0.2975    0.7257   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -0.4813   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -1.4995   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -1.1489    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935   -1.4495   -0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -2.0924   -0.1290 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1181   -3.4342    0.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -2.5434   -1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -1.1740    0.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994    0.3220    0.3044 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5574    1.1007   -0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    1.2203    1.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946    0.4032   -0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8137   -0.7644   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0475   -0.3145    0.0077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7750    0.6643   -0.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7542    0.9207    0.4195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8101    1.6454   -0.1922 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5737    1.2738   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4386    2.2500   -1.5549 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2552    3.2768   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8754    4.5010   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9101    4.8402   -1.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4657    5.3387    0.3471 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4661    4.9813    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8650    3.7768    1.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2292    2.8899    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0895   -0.4438    0.9902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8788   -0.4942    2.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1019   -1.3777    0.2397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7355   -2.4361    0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2232   -3.8938    0.2305 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.6463   -3.6192   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2847   -5.1205    1.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2393   -4.2633   -1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    0.1244   -0.5082 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8971    0.9077   -1.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    0.7977    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    1.7558    1.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.5143    1.7376 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -0.4757    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105    0.1505    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152   -0.9627    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229   -2.0180   -0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3016   -1.0342    0.4837 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349   -0.1684    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    1.0067    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1224    0.4114   -1.2355 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5397   -0.6136   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1341   -0.8529   -2.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314   -1.2304    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5240   -1.6451   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7954   -2.7139   -0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6281   -0.6824    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0473    0.7021    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0395    1.7739    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1927    1.5088    0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5722    3.0672    0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    1.2259   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    1.3858   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    0.4178   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -1.3744   -3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -2.5286   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -1.6005   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -2.0856    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -0.5835    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -2.5396   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180    0.8919    2.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9434   -1.1978   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391   -1.4774    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8058    0.1123    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2050    1.4828    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4281    0.2809   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8784    4.9422   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6746    4.9793   -2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1163    5.6457    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0928   -0.7375    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0405   -1.3796    2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6342   -1.6803   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9325   -5.8234    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3394   -4.5037   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -0.7085   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    0.3035   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    2.6726    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -0.7187    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -1.4279    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    0.7596   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    0.8267    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727   -2.9606   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9769   -0.6706    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    0.3297    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1954    1.7210    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5537    1.5716    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1112   -0.6550    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4944   -2.1392    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8849   -0.9212    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4739   -0.7941   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7516    0.9197   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2134    0.8476    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5943    3.2872    0.1690 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  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  3
 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  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  8 67  1  0
 12 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  1
 17 72  1  1
 19 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
 28 77  1  1
 29 78  1  0
 30 79  1  6
 34 80  1  0
 35 81  1  0
 36 82  1  1
 37 83  1  0
 39 84  1  0
 41 85  1  0
 41 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  0
 46 90  1  0
 46 91  1  0
 47 92  1  0
 47 93  1  0
 51 94  1  0
 51 95  1  0
 54 96  1  0
 54 97  1  0
 55 98  1  0
 55 99  1  0
 58100  1  0
M  END


  Mrv0541 10231213582D          

 63 65  0  0  0  0            999 V2000
   10.4797   13.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8297   13.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   17.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   16.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7981    9.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6547   13.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0512    9.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5125    9.0444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5112   17.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9444    8.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4057    8.0524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5988    8.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6547   14.8194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6119    8.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1908    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   15.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8182    8.7669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6547   13.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3655    8.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112   18.5319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   16.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5256    7.2702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1045    7.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8582    9.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6387    8.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   17.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968   17.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   18.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   19.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534   17.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7413    7.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   15.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   14.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4560    8.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4164    8.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4961   11.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6711    9.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941   11.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5441   11.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7981   10.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   12.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2662    9.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9857    7.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   11.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2011    7.9268    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0836   10.6944    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   11.9319    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   18.9444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0160    8.3855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8866    7.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7739    8.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   14.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2676    8.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  1  0  0  0
 16  5  1  0  0  0  0
 17  4  1  0  0  0  0
 18  9  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  1  0  0  0  0
 23 19  2  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 27  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27 11  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  7  1  4  0  0  0
 29 16  2  0  0  0  0
 30  6  1  4  0  0  0
 30 25  2  0  0  0  0
 31 12  2  0  0  0  0
 31 23  1  0  0  0  0
 32 12  1  0  0  0  0
 32 24  2  0  0  0  0
 33 13  2  0  0  0  0
 33 19  1  0  0  0  0
 34 13  1  0  0  0  0
 34 24  1  0  0  0  0
 26 34  1  1  0  0  0
 35 14  2  0  0  0  0
 36 16  1  0  0  0  0
 37 17  2  0  0  0  0
 38 17  1  0  0  0  0
 39 18  2  0  0  0  0
 20 40  1  6  0  0  0
 22 41  1  1  0  0  0
 42 25  1  0  0  0  0
 50 10  1  0  0  0  0
 51 11  1  0  0  0  0
 52 15  1  0  0  0  0
 52 26  1  0  0  0  0
 21 53  1  6  0  0  0
 55 43  1  0  0  0  0
 55 44  1  0  0  0  0
 55 45  2  0  0  0  0
 55 53  1  0  0  0  0
 56 46  1  0  0  0  0
 56 47  2  0  0  0  0
 56 50  1  0  0  0  0
 56 54  1  0  0  0  0
 57 48  1  0  0  0  0
 57 49  2  0  0  0  0
 57 51  1  0  0  0  0
 57 54  1  0  0  0  0
 58  8  1  0  0  0  0
 58 18  1  0  0  0  0
 15 59  1  6  0  0  0
 20 60  1  1  0  0  0
 21 61  1  1  0  0  0
 22 62  1  1  0  0  0
 26 63  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0060378

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCC(O)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t15-,20-,21-,22+,26-/m1/s1

> <INCHI_KEY>
VKKKAAPGXHWXOO-BIEWRJSYSA-N

> <FORMULA>
C27H42N7O20P3S

> <MOLECULAR_WEIGHT>
909.644

> <EXACT_MASS>
909.141817045

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
79.62366805593255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4,6-dioxohexanoic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-4.241566923686446

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8812661368266648

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820355033641269

> <JCHEM_PKA_STRONGEST_BASIC>
4.829870194190744

> <JCHEM_POLAR_SURFACE_AREA>
424.9800000000001

> <JCHEM_REFRACTIVITY>
194.03990000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4,6-dioxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060378
     RDKit          3D
3-Oxoadipyl-CoA
100102  0  0  0  0  0  0  0  0999 V2000
    0.2975    0.7257   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -0.4813   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -1.4995   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -1.1489    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935   -1.4495   -0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -2.0924   -0.1290 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1181   -3.4342    0.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -2.5434   -1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -1.1740    0.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994    0.3220    0.3044 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5574    1.1007   -0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    1.2203    1.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946    0.4032   -0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8137   -0.7644   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0475   -0.3145    0.0077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7750    0.6643   -0.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7542    0.9207    0.4195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8101    1.6454   -0.1922 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5737    1.2738   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4386    2.2500   -1.5549 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2552    3.2768   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8754    4.5010   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9101    4.8402   -1.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4657    5.3387    0.3471 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4661    4.9813    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8650    3.7768    1.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2292    2.8899    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0895   -0.4438    0.9902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8788   -0.4942    2.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1019   -1.3777    0.2397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7355   -2.4361    0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2232   -3.8938    0.2305 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.6463   -3.6192   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2847   -5.1205    1.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2393   -4.2633   -1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    0.1244   -0.5082 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8971    0.9077   -1.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    0.7977    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    1.7558    1.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.5143    1.7376 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -0.4757    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105    0.1505    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152   -0.9627    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229   -2.0180   -0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3016   -1.0342    0.4837 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349   -0.1684    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    1.0067    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1224    0.4114   -1.2355 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5397   -0.6136   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1341   -0.8529   -2.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314   -1.2304    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5240   -1.6451   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7954   -2.7139   -0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6281   -0.6824    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0473    0.7021    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0395    1.7739    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1927    1.5088    0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5722    3.0672    0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4281    0.2809   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1163    5.6457    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0928   -0.7375    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0405   -1.3796    2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6342   -1.6803   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9325   -5.8234    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3394   -4.5037   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -0.7085   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    0.3035   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    2.6726    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -0.7187    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -1.4279    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    0.7596   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7727   -2.9606   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1954    1.7210    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 58100  1  0
M  END

HEADER    PROTEIN                                 23-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   56  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   58  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   59  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   27                                                            
CONECT    2   27                                                            
CONECT    3    4   14                                                       
CONECT    4    3   17                                                       
CONECT    5    6   16                                                       
CONECT    6    5   30                                                       
CONECT    7    8   29                                                       
CONECT    8    7   58                                                       
CONECT    9   14   18                                                       
CONECT   10   15   50                                                       
CONECT   11   27   51                                                       
CONECT   12   31   32                                                       
CONECT   13   33   34                                                       
CONECT   14    3    9   35                                                  
CONECT   15   10   21   52   59                                             
CONECT   16    5   29   36                                                  
CONECT   17    4   37   38                                                  
CONECT   18    9   39   58                                                  
CONECT   19   23   24   33                                                  
CONECT   20   21   26   40   60                                             
CONECT   21   15   20   53   61                                             
CONECT   22   25   27   41   62                                             
CONECT   23   19   28   31                                                  
CONECT   24   19   32   34                                                  
CONECT   25   22   30   42                                                  
CONECT   26   20   34   52   63                                             
CONECT   27    1    2   11   22                                             
CONECT   28   23                                                            
CONECT   29    7   16                                                       
CONECT   30    6   25                                                       
CONECT   31   12   23                                                       
CONECT   32   12   24                                                       
CONECT   33   13   19                                                       
CONECT   34   13   24   26                                                  
CONECT   35   14                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   20                                                            
CONECT   41   22                                                            
CONECT   42   25                                                            
CONECT   43   55                                                            
CONECT   44   55                                                            
CONECT   45   55                                                            
CONECT   46   56                                                            
CONECT   47   56                                                            
CONECT   48   57                                                            
CONECT   49   57                                                            
CONECT   50   10   56                                                       
CONECT   51   11   57                                                       
CONECT   52   15   26                                                       
CONECT   53   21   55                                                       
CONECT   54   56   57                                                       
CONECT   55   43   44   45   53                                             
CONECT   56   46   47   50   54                                             
CONECT   57   48   49   51   54                                             
CONECT   58    8   18                                                       
CONECT   59   15                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   26                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

COMPND    HMDB0060378
HETATM    1  C1  UNL     1       0.298   0.726  -1.554  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.128  -0.481  -1.075  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.426  -1.500  -2.097  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.235  -1.149   0.028  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.894  -1.449  -0.527  1.00  0.00           O  
HETATM    6  P1  UNL     1      -2.285  -2.092  -0.129  1.00  0.00           P  
HETATM    7  O2  UNL     1      -2.118  -3.434   0.623  1.00  0.00           O  
HETATM    8  O3  UNL     1      -3.197  -2.543  -1.556  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.303  -1.174   0.843  1.00  0.00           O  
HETATM   10  P2  UNL     1      -3.699   0.322   0.304  1.00  0.00           P  
HETATM   11  O5  UNL     1      -2.557   1.101  -0.188  1.00  0.00           O  
HETATM   12  O6  UNL     1      -4.280   1.220   1.709  1.00  0.00           O  
HETATM   13  O7  UNL     1      -4.995   0.403  -0.801  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.814  -0.764  -0.554  1.00  0.00           C  
HETATM   15  C6  UNL     1      -7.048  -0.314   0.008  1.00  0.00           C  
HETATM   16  O8  UNL     1      -7.775   0.664  -0.635  1.00  0.00           O  
HETATM   17  C7  UNL     1      -8.754   0.921   0.419  1.00  0.00           C  
HETATM   18  N1  UNL     1      -9.810   1.645  -0.192  1.00  0.00           N  
HETATM   19  C8  UNL     1     -10.574   1.274  -1.241  1.00  0.00           C  
HETATM   20  N2  UNL     1     -11.439   2.250  -1.555  1.00  0.00           N  
HETATM   21  C9  UNL     1     -11.255   3.277  -0.717  1.00  0.00           C  
HETATM   22  C10 UNL     1     -11.875   4.501  -0.614  1.00  0.00           C  
HETATM   23  N3  UNL     1     -12.910   4.840  -1.524  1.00  0.00           N  
HETATM   24  N4  UNL     1     -11.466   5.339   0.347  1.00  0.00           N  
HETATM   25  C11 UNL     1     -10.466   4.981   1.194  1.00  0.00           C  
HETATM   26  N5  UNL     1      -9.865   3.777   1.082  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.229   2.890   0.139  1.00  0.00           C  
HETATM   28  C13 UNL     1      -9.089  -0.444   0.990  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.879  -0.494   2.358  1.00  0.00           O  
HETATM   30  C14 UNL     1      -8.102  -1.378   0.240  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.735  -2.436   0.988  1.00  0.00           O  
HETATM   32  P3  UNL     1      -8.223  -3.894   0.230  1.00  0.00           P  
HETATM   33  O11 UNL     1      -9.646  -3.619  -0.275  1.00  0.00           O  
HETATM   34  O12 UNL     1      -8.285  -5.120   1.358  1.00  0.00           O  
HETATM   35  O13 UNL     1      -7.239  -4.263  -1.070  1.00  0.00           O  
HETATM   36  C15 UNL     1       2.382   0.124  -0.508  1.00  0.00           C  
HETATM   37  O14 UNL     1       2.897   0.908  -1.576  1.00  0.00           O  
HETATM   38  C16 UNL     1       2.259   0.798   0.763  1.00  0.00           C  
HETATM   39  O15 UNL     1       1.325   1.756   1.131  1.00  0.00           O  
HETATM   40  N6  UNL     1       3.103   0.514   1.738  1.00  0.00           N  
HETATM   41  C17 UNL     1       4.116  -0.476   1.459  1.00  0.00           C  
HETATM   42  C18 UNL     1       5.211   0.151   0.657  1.00  0.00           C  
HETATM   43  C19 UNL     1       6.115  -0.963   0.222  1.00  0.00           C  
HETATM   44  O16 UNL     1       5.523  -2.018  -0.562  1.00  0.00           O  
HETATM   45  N7  UNL     1       7.302  -1.034   0.484  1.00  0.00           N  
HETATM   46  C20 UNL     1       8.135  -0.168   1.211  1.00  0.00           C  
HETATM   47  C21 UNL     1       8.493   1.007   0.318  1.00  0.00           C  
HETATM   48  S1  UNL     1       9.122   0.411  -1.236  1.00  0.00           S  
HETATM   49  C22 UNL     1      10.540  -0.614  -1.164  1.00  0.00           C  
HETATM   50  O17 UNL     1      11.134  -0.853  -2.234  1.00  0.00           O  
HETATM   51  C23 UNL     1      11.131  -1.230   0.040  1.00  0.00           C  
HETATM   52  C24 UNL     1      12.524  -1.645  -0.217  1.00  0.00           C  
HETATM   53  O18 UNL     1      12.795  -2.714  -0.683  1.00  0.00           O  
HETATM   54  C25 UNL     1      13.628  -0.682   0.122  1.00  0.00           C  
HETATM   55  C26 UNL     1      13.047   0.702   0.070  1.00  0.00           C  
HETATM   56  C27 UNL     1      14.040   1.774   0.423  1.00  0.00           C  
HETATM   57  O19 UNL     1      15.193   1.509   0.737  1.00  0.00           O  
HETATM   58  O20 UNL     1      13.572   3.067   0.368  1.00  0.00           O  
HETATM   59  H1  UNL     1       0.005   1.226  -0.613  1.00  0.00           H  
HETATM   60  H2  UNL     1       1.011   1.386  -2.094  1.00  0.00           H  
HETATM   61  H3  UNL     1      -0.579   0.418  -2.136  1.00  0.00           H  
HETATM   62  H4  UNL     1       0.933  -1.374  -3.066  1.00  0.00           H  
HETATM   63  H5  UNL     1       1.206  -2.529  -1.655  1.00  0.00           H  
HETATM   64  H6  UNL     1       2.527  -1.601  -2.356  1.00  0.00           H  
HETATM   65  H7  UNL     1       0.856  -2.086   0.254  1.00  0.00           H  
HETATM   66  H8  UNL     1       0.264  -0.583   0.953  1.00  0.00           H  
HETATM   67  H9  UNL     1      -2.480  -2.540  -2.270  1.00  0.00           H  
HETATM   68  H10 UNL     1      -3.818   0.892   2.497  1.00  0.00           H  
HETATM   69  H11 UNL     1      -5.943  -1.198  -1.570  1.00  0.00           H  
HETATM   70  H12 UNL     1      -5.239  -1.477   0.041  1.00  0.00           H  
HETATM   71  H13 UNL     1      -6.806   0.112   1.082  1.00  0.00           H  
HETATM   72  H14 UNL     1      -8.205   1.483   1.199  1.00  0.00           H  
HETATM   73  H15 UNL     1     -10.428   0.281  -1.701  1.00  0.00           H  
HETATM   74  H16 UNL     1     -13.878   4.942  -1.191  1.00  0.00           H  
HETATM   75  H17 UNL     1     -12.675   4.979  -2.517  1.00  0.00           H  
HETATM   76  H18 UNL     1     -10.116   5.646   1.989  1.00  0.00           H  
HETATM   77  H19 UNL     1     -10.093  -0.737   0.757  1.00  0.00           H  
HETATM   78  H20 UNL     1      -9.040  -1.380   2.750  1.00  0.00           H  
HETATM   79  H21 UNL     1      -8.634  -1.680  -0.670  1.00  0.00           H  
HETATM   80  H22 UNL     1      -8.932  -5.823   1.081  1.00  0.00           H  
HETATM   81  H23 UNL     1      -6.339  -4.504  -0.764  1.00  0.00           H  
HETATM   82  H24 UNL     1       3.173  -0.709  -0.448  1.00  0.00           H  
HETATM   83  H25 UNL     1       3.297   0.304  -2.246  1.00  0.00           H  
HETATM   84  H26 UNL     1       1.315   2.673   0.743  1.00  0.00           H  
HETATM   85  H27 UNL     1       4.634  -0.719   2.488  1.00  0.00           H  
HETATM   86  H28 UNL     1       3.786  -1.428   1.116  1.00  0.00           H  
HETATM   87  H29 UNL     1       4.974   0.760  -0.185  1.00  0.00           H  
HETATM   88  H30 UNL     1       5.756   0.827   1.380  1.00  0.00           H  
HETATM   89  H31 UNL     1       5.773  -2.961  -0.390  1.00  0.00           H  
HETATM   90  H32 UNL     1       8.977  -0.671   1.681  1.00  0.00           H  
HETATM   91  H33 UNL     1       7.579   0.330   2.078  1.00  0.00           H  
HETATM   92  H34 UNL     1       9.195   1.721   0.829  1.00  0.00           H  
HETATM   93  H35 UNL     1       7.554   1.572   0.126  1.00  0.00           H  
HETATM   94  H36 UNL     1      11.111  -0.655   0.960  1.00  0.00           H  
HETATM   95  H37 UNL     1      10.494  -2.139   0.266  1.00  0.00           H  
HETATM   96  H38 UNL     1      13.885  -0.921   1.186  1.00  0.00           H  
HETATM   97  H39 UNL     1      14.474  -0.794  -0.566  1.00  0.00           H  
HETATM   98  H40 UNL     1      12.752   0.920  -0.981  1.00  0.00           H  
HETATM   99  H41 UNL     1      12.213   0.848   0.760  1.00  0.00           H  
HETATM  100  H42 UNL     1      12.594   3.287   0.169  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    4   36
CONECT    3   62   63   64
CONECT    4    5   65   66
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   67
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   68
CONECT   13   14
CONECT   14   15   69   70
CONECT   15   16   30   71
CONECT   16   17
CONECT   17   18   28   72
CONECT   18   19   27
CONECT   19   20   20   73
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   74   75
CONECT   24   25   25
CONECT   25   26   76
CONECT   26   27   27
CONECT   28   29   30   77
CONECT   29   78
CONECT   30   31   79
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   80
CONECT   35   81
CONECT   36   37   38   82
CONECT   37   83
CONECT   38   39   40   40
CONECT   39   84
CONECT   40   41
CONECT   41   42   85   86
CONECT   42   43   87   88
CONECT   43   44   45   45
CONECT   44   89
CONECT   45   46
CONECT   46   47   90   91
CONECT   47   48   92   93
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   94   95
CONECT   52   53   53   54
CONECT   54   55   96   97
CONECT   55   56   98   99
CONECT   56   57   57   58
CONECT   58  100
END

HMDB0060378
     RDKit          3D
3-Oxoadipyl-CoA
100102  0  0  0  0  0  0  0  0999 V2000
    0.2975    0.7257   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -0.4813   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -1.4995   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -1.1489    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935   -1.4495   -0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -2.0924   -0.1290 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1181   -3.4342    0.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -2.5434   -1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -1.1740    0.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994    0.3220    0.3044 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5574    1.1007   -0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    1.2203    1.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946    0.4032   -0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8137   -0.7644   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0475   -0.3145    0.0077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7750    0.6643   -0.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7542    0.9207    0.4195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8101    1.6454   -0.1922 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5737    1.2738   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4386    2.2500   -1.5549 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2552    3.2768   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8754    4.5010   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9101    4.8402   -1.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4657    5.3387    0.3471 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4661    4.9813    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8650    3.7768    1.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2292    2.8899    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0895   -0.4438    0.9902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8788   -0.4942    2.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1019   -1.3777    0.2397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7355   -2.4361    0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2232   -3.8938    0.2305 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.6463   -3.6192   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2847   -5.1205    1.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2393   -4.2633   -1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    0.1244   -0.5082 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8971    0.9077   -1.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    0.7977    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    1.7558    1.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.5143    1.7376 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -0.4757    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105    0.1505    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152   -0.9627    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229   -2.0180   -0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3016   -1.0342    0.4837 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349   -0.1684    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    1.0067    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1224    0.4114   -1.2355 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5397   -0.6136   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1341   -0.8529   -2.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314   -1.2304    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5240   -1.6451   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7954   -2.7139   -0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6281   -0.6824    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0473    0.7021    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0395    1.7739    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1927    1.5088    0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5722    3.0672    0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    1.2259   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    1.3858   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    0.4178   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -1.3744   -3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -2.5286   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -1.6005   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -2.0856    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -0.5835    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -2.5396   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180    0.8919    2.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9434   -1.1978   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391   -1.4774    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8058    0.1123    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2050    1.4828    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4281    0.2809   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8784    4.9422   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6746    4.9793   -2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1163    5.6457    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0928   -0.7375    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0405   -1.3796    2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6342   -1.6803   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9325   -5.8234    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3394   -4.5037   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -0.7085   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    0.3035   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    2.6726    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -0.7187    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -1.4279    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    0.7596   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    0.8267    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727   -2.9606   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9769   -0.6706    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    0.3297    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1954    1.7210    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5537    1.5716    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1112   -0.6550    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4944   -2.1392    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8849   -0.9212    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4739   -0.7941   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7516    0.9197   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2134    0.8476    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5943    3.2872    0.1690 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  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  3
 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  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  8 67  1  0
 12 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  1
 17 72  1  1
 19 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
 28 77  1  1
 29 78  1  0
 30 79  1  6
 34 80  1  0
 35 81  1  0
 36 82  1  1
 37 83  1  0
 39 84  1  0
 41 85  1  0
 41 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  0
 46 90  1  0
 46 91  1  0
 47 92  1  0
 47 93  1  0
 51 94  1  0
 51 95  1  0
 54 96  1  0
 54 97  1  0
 55 98  1  0
 55 99  1  0
 58100  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
beta-Ketoadipyl-CoA	ChEBI
S-(5-Carboxy-3-oxopentanoyl)-coenzyme A	ChEBI
b-Ketoadipyl-CoA	Generator
Β-ketoadipyl-CoA	Generator

Chemical Formula

C₂₇H₄₂N₇O₂₀P₃S

Average Molecular Weight

909.644

Monoisotopic Molecular Weight

909.141817045

IUPAC Name

6-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4,6-dioxohexanoic acid

Traditional Name

6-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4,6-dioxohexanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCC(O)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t15-,20-,21-,22+,26-/m1/s1

InChI Key

VKKKAAPGXHWXOO-BIEWRJSYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-oxo-acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Medium-chain keto acid
Purine
Gamma-keto acid
Aminopyrimidine
Monoalkyl phosphate
Hydroxy fatty acid
Thia fatty acid
Imidolactam
Fatty amide
Alkyl phosphate
1,3-dicarbonyl compound
Keto acid
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Secondary alcohol
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Carbothioic s-ester
Amino acid or derivatives
Ketone
Thiocarboxylic acid ester
Organoheterocyclic compound
Thiocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Azacycle
Sulfenyl compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Organosulfur compound
Primary amine
Amine
Organooxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

3-oxo-fatty acyl-CoA (CHEBI:15490 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phenylethylamine Metabolism (PathBank: SMP0002041)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.68 g/L	ALOGPS
logP	-0.31	ALOGPS
logP	-4.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.83	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	424.98 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	194.04 m³·mol⁻¹	ChemAxon
Polarizability	79.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	246.319	30932474
DeepCCS	[M+Na]+	221.012	30932474
AllCCS	[M+H]+	261.5	32859911
AllCCS	[M+H-H2O]+	262.1	32859911
AllCCS	[M+NH4]+	260.9	32859911
AllCCS	[M+Na]+	260.7	32859911
AllCCS	[M-H]-	264.6	32859911
AllCCS	[M+Na-2H]-	269.1	32859911
AllCCS	[M+HCOO]-	274.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.2 minutes	32390414
Predicted by Siyang on May 30, 2022	10.802 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.53 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	761.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	197.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	76.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	377.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	394.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	968.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	653.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	230.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	707.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	316.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	556.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	460.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	645.1 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoadipyl-CoA 10V, Positive-QTOF	splash10-000i-1891000240-c524c3ff5fd842d57ece	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoadipyl-CoA 20V, Positive-QTOF	splash10-000i-0971100000-80d5547f65c1fc8150de	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoadipyl-CoA 40V, Positive-QTOF	splash10-000i-2950000000-612b6d4425f697b40993	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoadipyl-CoA 10V, Negative-QTOF	splash10-05nf-3910031342-e4c44893eb8c508e6f42	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoadipyl-CoA 20V, Negative-QTOF	splash10-001i-3910110010-0f13889f40f293baf891	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoadipyl-CoA 40V, Negative-QTOF	splash10-057i-6900100000-b08ba94bf6810bae7711	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoadipyl-CoA 10V, Positive-QTOF	splash10-006x-0000000191-b8c40f2f26e5fcde41c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoadipyl-CoA 20V, Positive-QTOF	splash10-00di-2000100190-001f90d2b3594f276073	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoadipyl-CoA 40V, Positive-QTOF	splash10-0udi-1112900100-53b42ae4a8ec6933f531	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoadipyl-CoA 10V, Negative-QTOF	splash10-0a4i-0000000079-6cb5fca35d6adce63b63	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoadipyl-CoA 20V, Negative-QTOF	splash10-00tf-6000003972-4ec89f8fd41c03afc96a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoadipyl-CoA 40V, Negative-QTOF	splash10-002b-9100200120-6e901dc655646da8536a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7822126

KEGG Compound ID

C02232

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543153

PDB ID

Not Available

ChEBI ID

15490

Food Biomarker Ontology

Not Available

VMH ID

OXADPCOA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. 3-ketoacyl-CoA thiolase, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:: ACAA2
Uniprot ID:: P42765
Molecular weight:: 41923.82

Reactions

Succinyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxoadipyl-CoA	details

Enzyme Details

2. 3-ketoacyl-CoA thiolase, peroxisomal

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

Reactions

Succinyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxoadipyl-CoA	details

Enzyme Details

3. Trifunctional enzyme subunit beta, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: HADHB
Uniprot ID:: P55084
Molecular weight:: 51293.955

Reactions

Succinyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxoadipyl-CoA	details

Enzyme Details

4. Peroxisomal bifunctional enzyme

General function:: Involved in oxidoreductase activity
Specific function:: Not Available
Gene Name:: EHHADH
Uniprot ID:: Q08426
Molecular weight:: 69153.26

Reactions

(3S)-3-Hydroxyadipyl-CoA + NAD → 3-Oxoadipyl-CoA + NADH + Hydrogen Ion	details

Enzyme Details

5. Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial

General function:: Involved in 3-hydroxyacyl-CoA dehydrogenase activity
Specific function:: Plays an essential role in the mitochondrial beta-oxidation of short chain fatty acids. Exerts it highest activity toward 3-hydroxybutyryl-CoA.
Gene Name:: HADH
Uniprot ID:: Q16836
Molecular weight:: 36035.11

Reactions

(3S)-3-Hydroxyadipyl-CoA + NAD → 3-Oxoadipyl-CoA + NADH + Hydrogen Ion	details

Showing metabocard for 3-Oxoadipyl-CoA (HMDB0060378)

MOL for HMDB0060378 (3-Oxoadipyl-CoA)

3D MOL for HMDB0060378 (3-Oxoadipyl-CoA)

3D SDF for HMDB0060378 (3-Oxoadipyl-CoA)

3D-SDF for HMDB0060378 (3-Oxoadipyl-CoA)

PDB for HMDB0060378 (3-Oxoadipyl-CoA)

3D PDB for HMDB0060378 (3-Oxoadipyl-CoA)

SMILES for HMDB0060378 (3-Oxoadipyl-CoA)

INCHI for HMDB0060378 (3-Oxoadipyl-CoA)

Structure for HMDB0060378 (3-Oxoadipyl-CoA)

3D Structure for HMDB0060378 (3-Oxoadipyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions

Reactions