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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:20:34 UTC

Update Date

2022-03-07 02:51:22 UTC

HMDB ID

HMDB0012180

Secondary Accession Numbers

HMDB12180

Metabolite Identification

Common Name

6-Oxocyclohex-1-ene-1-carboxyl-CoA

Description

6-Oxocyclohex-1-ene-1-carboxyl-CoA is involved in benzoyl-CoA degradation II path way. Benzoyl-CoA is a common intermediate in the anaerobic bacterial metabolism of many aromatic substrates. Two enzymes and ferredoxin of the central benzoyl-CoA pathway in Thauera aromatica have been purified so far. Benzoyl-CoA reductase reduces the aromatic ring with reduced ferredoxin yielding cyclohexa-1,5-diene-1-carbonyl-CoA [Boll, M. & Fuchs, G. (1995) Eur. J. Biochem. 234, 921-933]. Dienoyl-CoA hydratase subsequently adds one molecule of water and thereby produces 6-hydroxycyclohex-1-ene-1-carbonyl-CoA [Laempe, D., Eisenreich, W., Bacher, A., & Fuchs, G. (1998) Eur. J. Biochem. 255, 618-627]. 6-Hydroxycyclohex-1-ene-1-carbonyl-CoA dehydrogenase is an NAD(+)-specific beta-hydroxyacyl-CoA dehydrogenase that catalyzes 6-hydroxycyclohex-1-ene-1-carbonyl-CoA + NAD(+) --> 6-oxocyclohex-1-ene-1-carbonyl-CoA + NADH + H(+). 6-Oxocyclohex-1-ene-1-carbonyl-CoA hydrolase acts on the beta-oxoacyl-CoA compound and catalyzes the addition of one molecule of water to the double bond and the hydrolytic C-C cleavage of the alicyclic ring, 6-oxocyclohex-1-ene-1-carbonyl-CoA + 2 H(2)O --> 3-hydroxypimelyl-CoA.(PMID: 10406950 ).

Structure

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


  Mrv0541 02241203492D          

 57 60  0  0  1  0            999 V2000
   23.0759  -10.7106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0759  -12.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3052  -10.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3052   -9.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8333  -12.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0054  -12.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0759   -9.4261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5469  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4051  -11.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7771  -12.0237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6201   -9.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6058  -10.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5344  -13.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9920   -9.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0492  -11.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9920  -10.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7066  -11.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3043  -13.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6201   -8.4555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208  -13.8364    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.1071  -13.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208  -14.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4211  -13.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9930  -11.4529    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.2651  -11.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9930  -12.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5933  -10.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5514  -11.4529    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8378  -11.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5514  -12.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1518  -10.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9877  -11.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7156  -11.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149  -11.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286  -11.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8422  -11.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5559  -11.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2695  -11.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9974  -11.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7111  -11.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4105  -11.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1241  -11.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8244  -10.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2106  -10.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7111  -12.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9974  -10.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286  -10.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2759  -11.0356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587  -11.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5533  -12.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979  -10.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6828  -10.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609   -9.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541  -10.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692  -10.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9911  -11.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896   -9.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 50 49  2  0  0  0  0
 51 49  1  0  0  0  0
 48 49  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 56 51  2  0  0  0  0
 57 52  2  0  0  0  0
M  END

HMDB0012180
     RDKit          3D
6-Oxocyclohex-1-ene-1-carboxyl-CoA
 99102  0  0  0  0  0  0  0  0999 V2000
    2.2368   -2.0276    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916   -1.8135    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -3.0598    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -0.6132    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -0.7125    0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811    0.6719    0.1326 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8793    1.7260    1.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    0.2470    0.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    1.3702   -1.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296    2.1736   -1.5480 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0792    3.0511   -2.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211    3.1643   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    1.0825   -1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3917    1.5364   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680    0.4749   -0.8122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5892    0.8123   -0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5943    0.0229   -0.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8747    0.2827   -0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5235    1.4314    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7306    1.1908    0.7244 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8684   -0.1192    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8992   -0.8737    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0961   -0.2897    1.9434 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7233   -2.2080    1.4693 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5981   -2.7961    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6142   -2.0424    0.4801 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7172   -0.6885    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4540    0.4099   -2.0786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0763   -0.5147   -2.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9514    0.3896   -2.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5948   -0.8785   -2.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -0.8046   -4.0829 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5089    0.6266   -4.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186   -1.7561   -5.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030   -1.4185   -3.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783   -1.8321    2.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -3.0539    2.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.7281    2.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    0.4613    2.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -1.0663    3.4916 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -0.1035    3.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714    0.5516    2.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377    1.5445    2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.8246    3.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715    2.2176    1.7165 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664    3.1505    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    3.8158    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3083    2.7827    0.0446 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4988    1.8236   -1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    1.9632   -1.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3199    0.7755   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5819    0.6027   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3763   -0.4240   -2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6079   -1.6767   -2.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2724   -1.4104   -3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7210   -0.0694   -2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284    0.3295   -3.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -1.4715    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -3.1108    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -1.8215   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -2.9967    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -3.9457    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -3.0963    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    0.3299    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -0.5361    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376   -0.6856    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    3.7107   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118    2.3987   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241    1.8442    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041   -0.4878   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2748   -1.0367   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0968    2.4030   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5928    0.4894    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5044   -0.6486    2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5434   -3.8736    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8475    1.4466   -2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1575   -0.0592   -3.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5663    1.2038   -2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1574   -1.5520   -5.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -1.8034   -2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -1.7003    3.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -3.3261    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287   -2.0763    3.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    0.6538    4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -0.5720    4.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    1.0100    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756   -0.2423    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852    1.9604    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1831    2.6922    2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0039    3.9931    2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9483    4.5847    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5834    4.4619    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0164    1.2249   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394   -0.7001   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8114    0.0380   -3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4440   -2.2720   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2165   -2.2589   -3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5158   -2.1911   -2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3110   -1.5064   -4.2735 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
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  6  7  2  0
  6  8  1  0
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 55 98  1  0
 55 99  1  0
M  END


  Mrv0541 02241203492D          

 57 60  0  0  1  0            999 V2000
   23.0759  -10.7106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0759  -12.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3052  -10.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3052   -9.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8333  -12.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0054  -12.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0759   -9.4261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5469  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4051  -11.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7771  -12.0237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6201   -9.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6058  -10.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8378  -11.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5514  -12.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1518  -10.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9877  -11.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4149  -11.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286  -11.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8422  -11.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5559  -11.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2695  -11.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7111  -11.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4105  -11.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1241  -11.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8244  -10.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2106  -10.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7111  -12.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1286  -10.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2759  -11.0356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587  -11.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5533  -12.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9609   -9.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9911  -11.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896   -9.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 50 49  2  0  0  0  0
 51 49  1  0  0  0  0
 48 49  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 56 51  2  0  0  0  0
 57 52  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012180

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(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)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22?,26-/m1/s1

> <INCHI_KEY>
QFOMSXVUILWRSA-VBDPZXIHSA-N

> <FORMULA>
C28H42N7O18P3S

> <MOLECULAR_WEIGHT>
889.655

> <EXACT_MASS>
889.151987801

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
79.32491148249106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(6-oxocyclohex-1-ene-1-carbonylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-5.445270979633019

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617844

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
194.97930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(6-oxocyclohex-1-ene-1-carbonylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012180
     RDKit          3D
6-Oxocyclohex-1-ene-1-carboxyl-CoA
 99102  0  0  0  0  0  0  0  0999 V2000
    2.2368   -2.0276    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916   -1.8135    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -3.0598    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -0.6132    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -0.7125    0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811    0.6719    0.1326 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8793    1.7260    1.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    0.2470    0.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    1.3702   -1.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296    2.1736   -1.5480 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0792    3.0511   -2.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211    3.1643   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    1.0825   -1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3917    1.5364   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680    0.4749   -0.8122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5892    0.8123   -0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5943    0.0229   -0.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8747    0.2827   -0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5235    1.4314    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7306    1.1908    0.7244 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8684   -0.1192    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8992   -0.8737    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0961   -0.2897    1.9434 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7233   -2.2080    1.4693 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5981   -2.7961    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6142   -2.0424    0.4801 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7172   -0.6885    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4540    0.4099   -2.0786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0763   -0.5147   -2.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9514    0.3896   -2.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5948   -0.8785   -2.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -0.8046   -4.0829 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5089    0.6266   -4.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186   -1.7561   -5.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030   -1.4185   -3.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783   -1.8321    2.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -3.0539    2.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.7281    2.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    0.4613    2.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -1.0663    3.4916 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -0.1035    3.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714    0.5516    2.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377    1.5445    2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.8246    3.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715    2.2176    1.7165 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664    3.1505    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    3.8158    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3083    2.7827    0.0446 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4988    1.8236   -1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    1.9632   -1.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3199    0.7755   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5819    0.6027   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3763   -0.4240   -2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6079   -1.6767   -2.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2724   -1.4104   -3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7210   -0.0694   -2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284    0.3295   -3.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -1.4715    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -3.1108    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -1.8215   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -2.9967    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -3.9457    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9409    0.3299    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -0.5361    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376   -0.6856    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    3.7107   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118    2.3987   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1041   -0.4878   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2748   -1.0367   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0968    2.4030   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5928    0.4894    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5044   -0.6486    2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5434   -3.8736    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8475    1.4466   -2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1575   -0.0592   -3.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5663    1.2038   -2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1574   -1.5520   -5.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -1.8034   -2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -1.7003    3.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -3.3261    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287   -2.0763    3.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    0.6538    4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -0.5720    4.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    1.0100    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756   -0.2423    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852    1.9604    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1831    2.6922    2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0039    3.9931    2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9483    4.5847    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5834    4.4619    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0164    1.2249   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394   -0.7001   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8114    0.0380   -3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4440   -2.2720   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2165   -2.2589   -3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5158   -2.1911   -2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3110   -1.5064   -4.2735 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
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  9 10  1  0
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 55 99  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      43.075 -19.993   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      43.075 -22.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.636 -19.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.636 -18.075   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.622 -23.856   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      41.077 -23.856   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      43.075 -17.595   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      43.954 -18.768   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      41.823 -21.565   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      40.651 -22.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.358 -17.302   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      40.331 -20.286   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      40.198 -25.055   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      39.185 -18.022   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      39.292 -21.991   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.185 -19.514   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      38.652 -20.606   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      43.501 -25.109   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      40.358 -15.784   0.000  0.00  0.00           N+0
HETATM   20  P   UNK     0      38.865 -25.828   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      37.533 -25.055   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      38.865 -27.373   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      38.119 -24.496   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      37.320 -21.379   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      35.962 -20.606   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      37.320 -22.924   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      36.574 -20.047   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      34.629 -21.379   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      33.297 -20.606   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      34.629 -22.924   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      33.883 -20.047   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.644 -21.379   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.002 -20.606   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      21.308 -21.379   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      22.640 -20.606   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.972 -21.379   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.304 -20.606   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      26.636 -21.379   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      27.995 -20.606   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.327 -21.379   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.633 -20.606   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      31.965 -21.379   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.406 -19.274   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.260 -19.114   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      29.327 -22.924   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      27.995 -19.087   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      22.640 -19.087   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      17.315 -20.600   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      15.976 -21.361   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      15.966 -22.901   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.369 -20.472   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.341 -18.932   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.994 -18.187   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.674 -18.981   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.703 -20.521   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.050 -21.266   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      15.661 -18.138   0.000  0.00  0.00           O+0
CONECT    1    2    3    8                                                  
CONECT    2    1    5    9                                                  
CONECT    3    1    4   12                                                  
CONECT    4    3   11    7                                                  
CONECT    5    2    6   18                                                  
CONECT    6    5   13   10                                                  
CONECT    7    4    8                                                       
CONECT    8    1    7                                                       
CONECT    9    2   10                                                       
CONECT   10    6    9   15                                                  
CONECT   11    4   19   14                                                  
CONECT   12    3   16                                                       
CONECT   13    6   20                                                       
CONECT   14   11   16                                                       
CONECT   15   10   17                                                       
CONECT   16   12   14                                                       
CONECT   17   15   24                                                       
CONECT   18    5                                                            
CONECT   19   11                                                            
CONECT   20   13   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   17   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   42                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   33   48                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   29   41                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   35                                                            
CONECT   48   32   49                                                       
CONECT   49   50   51   48                                                  
CONECT   50   49                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   51                                                       
CONECT   57   52                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

COMPND    HMDB0012180
HETATM    1  C1  UNL     1       2.237  -2.028   0.302  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.292  -1.814   1.440  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.371  -3.060   1.438  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.388  -0.613   1.289  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.418  -0.712   0.144  1.00  0.00           O  
HETATM    6  P1  UNL     1      -1.381   0.672   0.133  1.00  0.00           P  
HETATM    7  O2  UNL     1      -0.879   1.726   1.105  1.00  0.00           O  
HETATM    8  O3  UNL     1      -2.941   0.247   0.687  1.00  0.00           O  
HETATM    9  O4  UNL     1      -1.550   1.370  -1.371  1.00  0.00           O  
HETATM   10  P2  UNL     1      -3.030   2.174  -1.548  1.00  0.00           P  
HETATM   11  O5  UNL     1      -3.079   3.051  -2.751  1.00  0.00           O  
HETATM   12  O6  UNL     1      -3.221   3.164  -0.169  1.00  0.00           O  
HETATM   13  O7  UNL     1      -4.318   1.083  -1.533  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.392   1.536  -0.758  1.00  0.00           C  
HETATM   15  C6  UNL     1      -6.468   0.475  -0.812  1.00  0.00           C  
HETATM   16  O8  UNL     1      -7.589   0.812  -0.053  1.00  0.00           O  
HETATM   17  C7  UNL     1      -8.594   0.023  -0.621  1.00  0.00           C  
HETATM   18  N1  UNL     1      -9.875   0.283  -0.056  1.00  0.00           N  
HETATM   19  C8  UNL     1     -10.524   1.431   0.148  1.00  0.00           C  
HETATM   20  N2  UNL     1     -11.731   1.191   0.724  1.00  0.00           N  
HETATM   21  C9  UNL     1     -11.868  -0.119   0.897  1.00  0.00           C  
HETATM   22  C10 UNL     1     -12.899  -0.874   1.437  1.00  0.00           C  
HETATM   23  N3  UNL     1     -14.096  -0.290   1.943  1.00  0.00           N  
HETATM   24  N4  UNL     1     -12.723  -2.208   1.469  1.00  0.00           N  
HETATM   25  C11 UNL     1     -11.598  -2.796   0.999  1.00  0.00           C  
HETATM   26  N5  UNL     1     -10.614  -2.042   0.480  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.717  -0.688   0.414  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.454   0.410  -2.079  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.076  -0.515  -2.919  1.00  0.00           O  
HETATM   30  C14 UNL     1      -6.951   0.390  -2.246  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.595  -0.879  -2.714  1.00  0.00           O  
HETATM   32  P3  UNL     1      -5.631  -0.805  -4.083  1.00  0.00           P  
HETATM   33  O11 UNL     1      -5.509   0.627  -4.549  1.00  0.00           O  
HETATM   34  O12 UNL     1      -6.219  -1.756  -5.355  1.00  0.00           O  
HETATM   35  O13 UNL     1      -4.103  -1.418  -3.667  1.00  0.00           O  
HETATM   36  C15 UNL     1       1.978  -1.832   2.758  1.00  0.00           C  
HETATM   37  O14 UNL     1       2.589  -3.054   2.968  1.00  0.00           O  
HETATM   38  C16 UNL     1       2.955  -0.728   2.969  1.00  0.00           C  
HETATM   39  O15 UNL     1       2.706   0.461   2.712  1.00  0.00           O  
HETATM   40  N6  UNL     1       4.227  -1.066   3.492  1.00  0.00           N  
HETATM   41  C17 UNL     1       5.253  -0.104   3.736  1.00  0.00           C  
HETATM   42  C18 UNL     1       5.671   0.552   2.461  1.00  0.00           C  
HETATM   43  C19 UNL     1       6.738   1.545   2.771  1.00  0.00           C  
HETATM   44  O16 UNL     1       7.031   1.825   3.948  1.00  0.00           O  
HETATM   45  N7  UNL     1       7.472   2.218   1.716  1.00  0.00           N  
HETATM   46  C20 UNL     1       8.466   3.150   2.117  1.00  0.00           C  
HETATM   47  C21 UNL     1       9.276   3.816   1.052  1.00  0.00           C  
HETATM   48  S1  UNL     1      10.308   2.783   0.045  1.00  0.00           S  
HETATM   49  C22 UNL     1       9.499   1.824  -1.169  1.00  0.00           C  
HETATM   50  O17 UNL     1       8.302   1.963  -1.493  1.00  0.00           O  
HETATM   51  C23 UNL     1      10.320   0.775  -1.852  1.00  0.00           C  
HETATM   52  C24 UNL     1      11.582   0.603  -1.541  1.00  0.00           C  
HETATM   53  C25 UNL     1      12.376  -0.424  -2.215  1.00  0.00           C  
HETATM   54  C26 UNL     1      11.608  -1.677  -2.541  1.00  0.00           C  
HETATM   55  C27 UNL     1      10.272  -1.410  -3.149  1.00  0.00           C  
HETATM   56  C28 UNL     1       9.721  -0.069  -2.869  1.00  0.00           C  
HETATM   57  O18 UNL     1       8.728   0.330  -3.521  1.00  0.00           O  
HETATM   58  H1  UNL     1       3.170  -1.472   0.379  1.00  0.00           H  
HETATM   59  H2  UNL     1       2.516  -3.111   0.269  1.00  0.00           H  
HETATM   60  H3  UNL     1       1.726  -1.821  -0.666  1.00  0.00           H  
HETATM   61  H4  UNL     1      -0.217  -2.997   2.380  1.00  0.00           H  
HETATM   62  H5  UNL     1       1.023  -3.946   1.514  1.00  0.00           H  
HETATM   63  H6  UNL     1      -0.244  -3.096   0.524  1.00  0.00           H  
HETATM   64  H7  UNL     1       0.941   0.330   1.196  1.00  0.00           H  
HETATM   65  H8  UNL     1      -0.215  -0.536   2.217  1.00  0.00           H  
HETATM   66  H9  UNL     1      -2.938  -0.686   0.962  1.00  0.00           H  
HETATM   67  H10 UNL     1      -2.433   3.711  -0.001  1.00  0.00           H  
HETATM   68  H11 UNL     1      -5.812   2.399  -1.358  1.00  0.00           H  
HETATM   69  H12 UNL     1      -5.124   1.844   0.248  1.00  0.00           H  
HETATM   70  H13 UNL     1      -6.104  -0.488  -0.442  1.00  0.00           H  
HETATM   71  H14 UNL     1      -8.275  -1.037  -0.523  1.00  0.00           H  
HETATM   72  H15 UNL     1     -10.097   2.403  -0.129  1.00  0.00           H  
HETATM   73  H16 UNL     1     -14.593   0.489   1.467  1.00  0.00           H  
HETATM   74  H17 UNL     1     -14.504  -0.649   2.829  1.00  0.00           H  
HETATM   75  H18 UNL     1     -11.543  -3.874   1.064  1.00  0.00           H  
HETATM   76  H19 UNL     1      -8.848   1.447  -2.214  1.00  0.00           H  
HETATM   77  H20 UNL     1      -9.158  -0.059  -3.815  1.00  0.00           H  
HETATM   78  H21 UNL     1      -6.566   1.204  -2.869  1.00  0.00           H  
HETATM   79  H22 UNL     1      -7.157  -1.552  -5.591  1.00  0.00           H  
HETATM   80  H23 UNL     1      -4.101  -1.803  -2.762  1.00  0.00           H  
HETATM   81  H24 UNL     1       1.212  -1.700   3.561  1.00  0.00           H  
HETATM   82  H25 UNL     1       3.171  -3.326   2.219  1.00  0.00           H  
HETATM   83  H26 UNL     1       4.429  -2.076   3.710  1.00  0.00           H  
HETATM   84  H27 UNL     1       4.915   0.654   4.499  1.00  0.00           H  
HETATM   85  H28 UNL     1       6.155  -0.572   4.206  1.00  0.00           H  
HETATM   86  H29 UNL     1       4.812   1.010   1.973  1.00  0.00           H  
HETATM   87  H30 UNL     1       6.076  -0.242   1.780  1.00  0.00           H  
HETATM   88  H31 UNL     1       7.185   1.960   0.760  1.00  0.00           H  
HETATM   89  H32 UNL     1       9.183   2.692   2.865  1.00  0.00           H  
HETATM   90  H33 UNL     1       8.004   3.993   2.738  1.00  0.00           H  
HETATM   91  H34 UNL     1       9.948   4.585   1.534  1.00  0.00           H  
HETATM   92  H35 UNL     1       8.583   4.462   0.415  1.00  0.00           H  
HETATM   93  H36 UNL     1      12.016   1.225  -0.788  1.00  0.00           H  
HETATM   94  H37 UNL     1      13.239  -0.700  -1.573  1.00  0.00           H  
HETATM   95  H38 UNL     1      12.811   0.038  -3.134  1.00  0.00           H  
HETATM   96  H39 UNL     1      11.444  -2.272  -1.599  1.00  0.00           H  
HETATM   97  H40 UNL     1      12.217  -2.259  -3.292  1.00  0.00           H  
HETATM   98  H41 UNL     1       9.516  -2.191  -2.839  1.00  0.00           H  
HETATM   99  H42 UNL     1      10.311  -1.506  -4.273  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   56
CONECT   52   53   93
CONECT   53   54   94   95
CONECT   54   55   96   97
CONECT   55   56   98   99
CONECT   56   57   57
END

HMDB0012180
     RDKit          3D
6-Oxocyclohex-1-ene-1-carboxyl-CoA
 99102  0  0  0  0  0  0  0  0999 V2000
    2.2368   -2.0276    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916   -1.8135    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -3.0598    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -0.6132    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -0.7125    0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811    0.6719    0.1326 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8793    1.7260    1.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    0.2470    0.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    1.3702   -1.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296    2.1736   -1.5480 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0792    3.0511   -2.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211    3.1643   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    1.0825   -1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3917    1.5364   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680    0.4749   -0.8122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5892    0.8123   -0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5943    0.0229   -0.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8747    0.2827   -0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5235    1.4314    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7306    1.1908    0.7244 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8684   -0.1192    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8992   -0.8737    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0961   -0.2897    1.9434 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7233   -2.2080    1.4693 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5981   -2.7961    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6142   -2.0424    0.4801 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7172   -0.6885    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4540    0.4099   -2.0786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0763   -0.5147   -2.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9514    0.3896   -2.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5948   -0.8785   -2.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -0.8046   -4.0829 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5089    0.6266   -4.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186   -1.7561   -5.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030   -1.4185   -3.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783   -1.8321    2.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -3.0539    2.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.7281    2.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    0.4613    2.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -1.0663    3.4916 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -0.1035    3.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714    0.5516    2.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377    1.5445    2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.8246    3.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715    2.2176    1.7165 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664    3.1505    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    3.8158    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3083    2.7827    0.0446 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4988    1.8236   -1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    1.9632   -1.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3199    0.7755   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5819    0.6027   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3763   -0.4240   -2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6079   -1.6767   -2.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2724   -1.4104   -3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7210   -0.0694   -2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284    0.3295   -3.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -1.4715    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -3.1108    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -1.8215   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -2.9967    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -3.9457    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -3.0963    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    0.3299    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -0.5361    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376   -0.6856    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    3.7107   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118    2.3987   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241    1.8442    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041   -0.4878   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2748   -1.0367   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0968    2.4030   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5928    0.4894    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5044   -0.6486    2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5434   -3.8736    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8475    1.4466   -2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1575   -0.0592   -3.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5663    1.2038   -2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1574   -1.5520   -5.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -1.8034   -2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -1.7003    3.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -3.3261    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287   -2.0763    3.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    0.6538    4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -0.5720    4.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    1.0100    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756   -0.2423    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852    1.9604    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1831    2.6922    2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0039    3.9931    2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9483    4.5847    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5834    4.4619    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0164    1.2249   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394   -0.7001   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8114    0.0380   -3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4440   -2.2720   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2165   -2.2589   -3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5158   -2.1911   -2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3110   -1.5064   -4.2735 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  1  0
 56 57  2  0
 30 15  1  0
 56 51  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  6
 19 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 28 76  1  1
 29 77  1  0
 30 78  1  6
 34 79  1  0
 35 80  1  0
 36 81  1  0
 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
 52 93  1  0
 53 94  1  0
 53 95  1  0
 54 96  1  0
 54 97  1  0
 55 98  1  0
 55 99  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Ketoxycyclohex-1-ene-1-carboxyl-CoA	HMDB
6-Ketoxycyclohex-1-ene-1-carboxyl-coenzyme A	HMDB
6-Oxocyclohex-1-ene-1-carbonyl-CoA	HMDB
6-Oxocyclohex-1-ene-1-carbonyl-coenzyme A	HMDB

Chemical Formula

C₂₈H₄₂N₇O₁₈P₃S

Average Molecular Weight

889.655

Monoisotopic Molecular Weight

889.151987801

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(6-oxocyclohex-1-ene-1-carbonylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(6-oxocyclohex-1-ene-1-carbonylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(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)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O

InChI Identifier

InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22?,26-/m1/s1

InChI Key

QFOMSXVUILWRSA-VBDPZXIHSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0012180)
Cell membrane (HMDB: HMDB0012180)

Biofluid or Excreta

Urine (HMDB: HMDB0012180)

Cellular substructure

Extracellular (HMDB: HMDB0012180)
Membrane (HMDB: HMDB0012180)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012180)

Source

Endogenous

Endogenous (HMDB: HMDB0012180)

Animal

Animal (HMDB: HMDB0012180)

Exogenous

Food

Food (HMDB: HMDB0012180)

Animal origin

Poultry

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0012180)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0012180)

Cellular process

Cell signaling (HMDB: HMDB0012180)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0012180)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0012180)

Nutrient

Nutrient (HMDB: HMDB0012180)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012180)

Emulsifier (HMDB: HMDB0012180)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.37 g/L	ALOGPS
logP	0.04	ALOGPS
logP	-5.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	380.7 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	194.98 m³·mol⁻¹	ChemAxon
Polarizability	79.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	251.687	30932474
DeepCCS	[M-H]-	249.963	30932474
DeepCCS	[M-2H]-	283.999	30932474
DeepCCS	[M+Na]+	258.016	30932474
AllCCS	[M+H]+	259.5	32859911
AllCCS	[M+H-H2O]+	259.9	32859911
AllCCS	[M+NH4]+	259.0	32859911
AllCCS	[M+Na]+	258.8	32859911
AllCCS	[M-H]-	251.7	32859911
AllCCS	[M+Na-2H]-	255.9	32859911
AllCCS	[M+HCOO]-	260.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Oxocyclohex-1-ene-1-carboxyl-CoA	CC(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)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O	6320.7	Standard polar	33892256
6-Oxocyclohex-1-ene-1-carboxyl-CoA	CC(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)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O	4747.1	Standard non polar	33892256
6-Oxocyclohex-1-ene-1-carboxyl-CoA	CC(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)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O	7015.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Oxocyclohex-1-ene-1-carboxyl-CoA 10V, Positive-QTOF	splash10-000i-1922000120-56f70db6c5b17aea5a7a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Oxocyclohex-1-ene-1-carboxyl-CoA 20V, Positive-QTOF	splash10-000i-1933000000-04f3057b067ca3e73261	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Oxocyclohex-1-ene-1-carboxyl-CoA 40V, Positive-QTOF	splash10-000i-1911000000-998350ccd0fed55ed6dd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Oxocyclohex-1-ene-1-carboxyl-CoA 10V, Negative-QTOF	splash10-0111-3911030330-933afd6122fc1cd132f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Oxocyclohex-1-ene-1-carboxyl-CoA 20V, Negative-QTOF	splash10-001i-3910110010-cdbe82271578d9240178	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Oxocyclohex-1-ene-1-carboxyl-CoA 40V, Negative-QTOF	splash10-0a7i-4900000000-a1919b6a9ef173cec41c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Oxocyclohex-1-ene-1-carboxyl-CoA 10V, Negative-QTOF	splash10-000i-0000000090-5b7fe1b7a5991e344d83	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Oxocyclohex-1-ene-1-carboxyl-CoA 20V, Negative-QTOF	splash10-0075-7300001790-15f5259e02c2548d785b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Oxocyclohex-1-ene-1-carboxyl-CoA 40V, Negative-QTOF	splash10-002e-6102304920-1c030f900b97c33a292e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Oxocyclohex-1-ene-1-carboxyl-CoA 10V, Positive-QTOF	splash10-0006-0300000090-fe4d58f3f31597dabbdd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Oxocyclohex-1-ene-1-carboxyl-CoA 20V, Positive-QTOF	splash10-000i-0901100040-65f4e1907b30b908c0a4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Oxocyclohex-1-ene-1-carboxyl-CoA 40V, Positive-QTOF	splash10-001i-0129000000-050b28303ac442210b2d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB028834

KNApSAcK ID

Not Available

Chemspider ID

390888

KEGG Compound ID

C09821

BioCyc ID

6-OXOCYCLOHEX-1-ENE-1-CARBONYL-COA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442450

PDB ID

Not Available

ChEBI ID

28168

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Laempe D, Jahn M, Fuchs G: 6-Hydroxycyclohex-1-ene-1-carbonyl-CoA dehydrogenase and 6-oxocyclohex-1-ene-1-carbonyl-CoA hydrolase, enzymes of the benzoyl-CoA pathway of anaerobic aromatic metabolism in the denitrifying bacterium Thauera aromatica. Eur J Biochem. 1999 Jul;263(2):420-9. [PubMed:10406950 ]
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.

Showing metabocard for 6-Oxocyclohex-1-ene-1-carboxyl-CoA (HMDB0012180)

MOL for HMDB0012180 (6-Oxocyclohex-1-ene-1-carboxyl-CoA)

3D MOL for HMDB0012180 (6-Oxocyclohex-1-ene-1-carboxyl-CoA)

3D SDF for HMDB0012180 (6-Oxocyclohex-1-ene-1-carboxyl-CoA)

3D-SDF for HMDB0012180 (6-Oxocyclohex-1-ene-1-carboxyl-CoA)

PDB for HMDB0012180 (6-Oxocyclohex-1-ene-1-carboxyl-CoA)

3D PDB for HMDB0012180 (6-Oxocyclohex-1-ene-1-carboxyl-CoA)

SMILES for HMDB0012180 (6-Oxocyclohex-1-ene-1-carboxyl-CoA)

INCHI for HMDB0012180 (6-Oxocyclohex-1-ene-1-carboxyl-CoA)

Structure for HMDB0012180 (6-Oxocyclohex-1-ene-1-carboxyl-CoA)

3D Structure for HMDB0012180 (6-Oxocyclohex-1-ene-1-carboxyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra