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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:57:35 UTC

Update Date

2022-03-07 03:17:44 UTC

HMDB ID

HMDB0060375

Secondary Accession Numbers

HMDB60375

Metabolite Identification

Common Name

3-Oxo-OPC4-CoA

Description

3-Oxo-OPC4-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. 3-Oxo-OPC4-CoA is a strong basic compound (based on its pKa).

Structure

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


  Mrv0541 05161317572D          

 65 68  0  0  0  0            999 V2000
   -8.4304    5.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9045    7.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2545    7.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2589    6.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4743    6.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8612    5.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0327    5.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7522    3.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002    3.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6506    3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6506    4.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5072    3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7927    3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2203    3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6493    3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2690   10.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0795    7.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7606   14.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4859   13.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5059    3.7044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9348    3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4196    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6127    4.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6815   11.2103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9361    3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3637    3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3298   14.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6735   12.1035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -19.5020   11.2965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.0795    6.1794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -17.7167   15.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1583   13.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3650    5.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9590   12.5160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.0795    7.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8883   15.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2216    3.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3650    4.9419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9321   14.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3737   13.4941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1503   14.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8728   13.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9348    4.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2771    5.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9361    2.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3637    4.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4272   12.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7940    5.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6506    6.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6894   11.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6679   11.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0325   10.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7460    9.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3170   10.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7940    9.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9690    9.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4440   10.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7940    8.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3459   11.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0540   10.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6190    9.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8610   10.8550    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0315    9.7814    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7940    9.0669    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0782    3.2919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 20  8  1  0  0  0  0
 20 14  1  6  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  7  1  6  0  0  0
 22 20  1  0  0  0  0
 23  9  1  0  0  0  0
 23 22  1  0  0  0  0
 24 16  1  6  0  0  0
 25 10  1  0  0  0  0
 26 15  1  0  0  0  0
 29 24  1  0  0  0  0
 29 28  1  0  0  0  0
 31 27  2  0  0  0  0
 32 27  1  0  0  0  0
 33 30  1  0  0  0  0
 34 28  1  0  0  0  0
 35  2  1  0  0  0  0
 35  3  1  0  0  0  0
 35 17  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 12  1  4  0  0  0
 37 25  2  0  0  0  0
 38 11  1  4  0  0  0
 38 33  2  0  0  0  0
 39 18  2  0  0  0  0
 39 31  1  0  0  0  0
 40 18  1  0  0  0  0
 40 32  2  0  0  0  0
 41 19  2  0  0  0  0
 41 27  1  0  0  0  0
 42 19  1  0  0  0  0
 42 32  1  0  0  0  0
 34 42  1  6  0  0  0
 43 21  2  0  0  0  0
 44 23  2  0  0  0  0
 45 25  1  0  0  0  0
 46 26  2  0  0  0  0
 28 47  1  1  0  0  0
 30 48  1  6  0  0  0
 49 33  1  0  0  0  0
 57 16  1  0  0  0  0
 58 17  1  0  0  0  0
 59 24  1  0  0  0  0
 59 34  1  0  0  0  0
 29 60  1  1  0  0  0
 62 50  1  0  0  0  0
 62 51  1  0  0  0  0
 62 52  2  0  0  0  0
 62 60  1  0  0  0  0
 63 53  1  0  0  0  0
 63 54  2  0  0  0  0
 63 57  1  0  0  0  0
 63 61  1  0  0  0  0
 64 55  1  0  0  0  0
 64 56  2  0  0  0  0
 64 58  1  0  0  0  0
 64 61  1  0  0  0  0
 65 13  1  0  0  0  0
 65 26  1  0  0  0  0
M  END

HMDB0060375
     RDKit          3D
3-Oxo-OPC4-CoA
119122  0  0  0  0  0  0  0  0999 V2000
   15.7963    1.8772    1.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2865    0.5539    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9579    0.6843   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7594    0.4699   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5601    0.0762   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0187   -1.2614   -0.6685 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6346   -1.3141   -2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0211   -0.6302   -3.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6321   -2.4042   -2.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2958   -2.8616   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8422   -1.7556    0.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7601   -0.8163    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0366   -0.1356   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5831    0.3916   -1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -0.0486   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008    0.7292   -1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    0.3450   -2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230    2.2024   -1.7981 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    2.4470   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    1.5756    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    0.1754    0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -0.6878    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -2.0340    0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -0.2090    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.7667   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -0.1417    0.2548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    1.0569   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    1.6980   -0.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282    1.7909    0.3282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2627    2.9519    1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    0.9674    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    0.4355    2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028    1.9132    1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -0.1613    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    0.3930   -0.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303   -0.8441   -1.6988 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4960   -1.5240   -2.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7302   -0.1776   -2.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3191   -1.9043   -0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7738   -2.4433   -1.3498 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8698   -2.0694   -2.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9262   -4.1238   -1.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0933   -1.7484   -0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8735   -1.6362    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0941   -1.0056    1.4581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2589    0.2318    0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5818    0.3942    0.5162 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6822    1.2310   -0.6667 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3453    0.9304   -1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5864    1.9648   -2.7582 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0838    2.9540   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5160    4.2395   -2.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4770    4.7583   -3.6525 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9724    4.9718   -1.2864 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0385    4.5421   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6214    3.2975    0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1471    2.5066   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1644   -0.9803    0.2909 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5174   -1.0655    0.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3257   -1.8346    1.2029 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9450   -2.2939    2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9821   -3.9380    2.5446 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.5635   -4.3861    2.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4657   -4.7950    1.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9547   -4.4353    3.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8140    2.0840    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8817    1.7623    2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1018    2.7049    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2012   -0.1251    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5340    0.1616    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7845    0.9834   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6582    0.6101   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8034   -0.0894    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8099    0.8684   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8381   -2.0530   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0438   -3.2397   -2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288   -2.0575   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999   -3.8249   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966   -2.9689   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2089   -2.3171    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0865   -0.0633    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758   -1.4216    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1154   -1.1122   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556    0.3569    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    2.3090    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863    3.5120   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    1.8821    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.7920   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -2.5870    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -0.5312    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    0.8790    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.4753   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -1.8564   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    2.5399   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    2.1483   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954    2.8021    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    0.7146    3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -0.6797    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.8737    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    2.8693    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005    2.1980    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    1.3748    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375   -0.7719    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -0.8657   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905    0.4720   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328   -4.4954   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9782   -0.9884    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6203   -2.6215    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8410   -0.9547    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0937    0.9390    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9266   -0.0544   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6224    5.1793   -4.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4262    5.2130    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9749   -1.2137   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0050   -1.6264   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4610   -4.8554    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5488   -3.7022    4.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  1  0
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 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
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 51 52  2  0
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 55 56  1  0
 56 57  2  0
 47 58  1  0
 58 59  1  0
 58 60  1  0
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 62 65  1  0
 11  6  1  0
 60 45  1  0
 57 48  1  0
 57 51  1  0
  1 66  1  0
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  1 68  1  0
  2 69  1  0
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  3 71  1  0
  4 72  1  0
  5 73  1  0
  5 74  1  0
  6 75  1  6
  9 76  1  0
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 10 78  1  0
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 11 80  1  1
 12 81  1  0
 12 82  1  0
 15 83  1  0
 15 84  1  0
 19 85  1  0
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 20 87  1  0
 20 88  1  0
 23 89  1  0
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 24 91  1  0
 25 92  1  0
 25 93  1  0
 28 94  1  0
 29 95  1  6
 30 96  1  0
 32 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  0
 33101  1  0
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 34103  1  0
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 38105  1  0
 42106  1  0
 44107  1  0
 44108  1  0
 45109  1  1
 47110  1  1
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 53112  1  0
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 55114  1  0
 58115  1  6
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 60117  1  6
 64118  1  0
 65119  1  0
M  END


  Mrv0541 05161317572D          

 65 68  0  0  0  0            999 V2000
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  -15.9045    7.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4743    6.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8612    5.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7522    3.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002    3.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6506    3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6506    4.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2203    3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6493    3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2690   10.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0795    7.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7606   14.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4859   13.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.1503   14.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8728   13.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2771    5.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9361    2.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3637    4.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4272   12.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7940    5.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6506    6.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -21.6679   11.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.7460    9.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3170   10.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7940    9.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.4440   10.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.3459   11.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0540   10.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.0315    9.7814    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0782    3.2919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 20  8  1  0  0  0  0
 20 14  1  6  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  7  1  6  0  0  0
 22 20  1  0  0  0  0
 23  9  1  0  0  0  0
 23 22  1  0  0  0  0
 24 16  1  6  0  0  0
 25 10  1  0  0  0  0
 26 15  1  0  0  0  0
 29 24  1  0  0  0  0
 29 28  1  0  0  0  0
 31 27  2  0  0  0  0
 32 27  1  0  0  0  0
 33 30  1  0  0  0  0
 34 28  1  0  0  0  0
 35  2  1  0  0  0  0
 35  3  1  0  0  0  0
 35 17  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 12  1  4  0  0  0
 37 25  2  0  0  0  0
 38 11  1  4  0  0  0
 38 33  2  0  0  0  0
 39 18  2  0  0  0  0
 39 31  1  0  0  0  0
 40 18  1  0  0  0  0
 40 32  2  0  0  0  0
 41 19  2  0  0  0  0
 41 27  1  0  0  0  0
 42 19  1  0  0  0  0
 42 32  1  0  0  0  0
 34 42  1  6  0  0  0
 43 21  2  0  0  0  0
 44 23  2  0  0  0  0
 45 25  1  0  0  0  0
 46 26  2  0  0  0  0
 28 47  1  1  0  0  0
 30 48  1  6  0  0  0
 49 33  1  0  0  0  0
 57 16  1  0  0  0  0
 58 17  1  0  0  0  0
 59 24  1  0  0  0  0
 59 34  1  0  0  0  0
 29 60  1  1  0  0  0
 62 50  1  0  0  0  0
 62 51  1  0  0  0  0
 62 52  2  0  0  0  0
 62 60  1  0  0  0  0
 63 53  1  0  0  0  0
 63 54  2  0  0  0  0
 63 57  1  0  0  0  0
 63 61  1  0  0  0  0
 64 55  1  0  0  0  0
 64 56  2  0  0  0  0
 64 58  1  0  0  0  0
 64 61  1  0  0  0  0
 65 13  1  0  0  0  0
 65 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060375

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C[C@H]1[C@@H](CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,22+,24-,28-,29-,30+,34-/m1/s1

> <INCHI_KEY>
QGJLCXXJEFRWHP-JQUKJZMASA-N

> <FORMULA>
C35H54N7O19P3S

> <MOLECULAR_WEIGHT>
1001.825

> <EXACT_MASS>
1001.240802807

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
95.22064294975526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({3-oxo-4-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
-1.42620399421362

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9033632274966843

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207238139899653

> <JCHEM_PKA_STRONGEST_BASIC>
4.7926234712196045

> <JCHEM_POLAR_SURFACE_AREA>
404.75000000000006

> <JCHEM_REFRACTIVITY>
229.0594000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(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]-2-hydroxy-3,3-dimethyl-N-(2-{[2-({3-oxo-4-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060375
     RDKit          3D
3-Oxo-OPC4-CoA
119122  0  0  0  0  0  0  0  0999 V2000
   15.7963    1.8772    1.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2865    0.5539    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9579    0.6843   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7594    0.4699   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5601    0.0762   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0187   -1.2614   -0.6685 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6346   -1.3141   -2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0211   -0.6302   -3.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6321   -2.4042   -2.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2958   -2.8616   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8422   -1.7556    0.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7601   -0.8163    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0366   -0.1356   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5831    0.3916   -1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -0.0486   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008    0.7292   -1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    0.3450   -2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230    2.2024   -1.7981 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    2.4470   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    1.5756    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    0.1754    0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -0.6878    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -2.0340    0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1154   -1.1122   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556    0.3569    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9863    3.5120   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    1.8821    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9344    2.5399   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8375   -0.7719    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -0.8657   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905    0.4720   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328   -4.4954   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6203   -2.6215    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5488   -3.7022    4.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0     -15.737  10.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -29.688  13.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -26.608  13.075   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.417  11.538   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.952  12.014   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.808  10.983   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.128   9.477   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.737   6.288   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.707   7.433   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -25.481   6.915   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -25.481   8.455   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -21.480   6.145   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.146   6.915   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.478   6.145   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.145   6.145   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -34.102  19.592   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -28.148  14.615   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -31.286  26.219   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -36.374  25.925   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.144   6.915   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.812   6.915   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.983   8.446   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.477   8.767   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -34.872  20.926   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -24.147   6.145   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.479   6.915   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -34.216  27.171   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -36.724  22.593   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -36.404  21.087   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -28.148  11.535   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -33.071  28.202   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -33.895  25.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -26.815  10.765   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -35.390  23.363   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -28.148  13.075   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0     -33.391  29.708   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0     -22.814   6.915   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0     -26.815   9.225   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0     -31.607  27.726   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0     -32.431  25.189   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0     -35.747  27.332   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0     -35.229  24.895   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0     -14.812   8.455   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.851  10.174   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -24.147   4.605   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -17.479   8.455   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -38.131  23.220   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -29.482  10.765   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -25.481  11.535   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -38.620  21.769   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -40.447  20.583   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -39.261  18.756   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -33.126  17.489   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -30.458  19.029   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -29.482  18.465   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -27.942  16.925   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -32.562  19.592   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -29.482  15.385   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -34.246  22.333   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -37.434  19.942   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -31.022  16.925   0.000  0.00  0.00           O+0
HETATM   62  P   UNK     0     -38.941  20.263   0.000  0.00  0.00           P+0
HETATM   63  P   UNK     0     -31.792  18.259   0.000  0.00  0.00           P+0
HETATM   64  P   UNK     0     -29.482  16.925   0.000  0.00  0.00           P+0
HETATM   65  S   UNK     0     -18.813   6.145   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   22                                                       
CONECT    8    9   20                                                       
CONECT    9    8   23                                                       
CONECT   10   11   25                                                       
CONECT   11   10   38                                                       
CONECT   12   13   37                                                       
CONECT   13   12   65                                                       
CONECT   14   20   21                                                       
CONECT   15   21   26                                                       
CONECT   16   24   57                                                       
CONECT   17   35   58                                                       
CONECT   18   39   40                                                       
CONECT   19   41   42                                                       
CONECT   20    8   14   22                                                  
CONECT   21   14   15   43                                                  
CONECT   22    7   20   23                                                  
CONECT   23    9   22   44                                                  
CONECT   24   16   29   59                                                  
CONECT   25   10   37   45                                                  
CONECT   26   15   46   65                                                  
CONECT   27   31   32   41                                                  
CONECT   28   29   34   47                                                  
CONECT   29   24   28   60                                                  
CONECT   30   33   35   48                                                  
CONECT   31   27   36   39                                                  
CONECT   32   27   40   42                                                  
CONECT   33   30   38   49                                                  
CONECT   34   28   42   59                                                  
CONECT   35    2    3   17   30                                             
CONECT   36   31                                                            
CONECT   37   12   25                                                       
CONECT   38   11   33                                                       
CONECT   39   18   31                                                       
CONECT   40   18   32                                                       
CONECT   41   19   27                                                       
CONECT   42   19   32   34                                                  
CONECT   43   21                                                            
CONECT   44   23                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   28                                                            
CONECT   48   30                                                            
CONECT   49   33                                                            
CONECT   50   62                                                            
CONECT   51   62                                                            
CONECT   52   62                                                            
CONECT   53   63                                                            
CONECT   54   63                                                            
CONECT   55   64                                                            
CONECT   56   64                                                            
CONECT   57   16   63                                                       
CONECT   58   17   64                                                       
CONECT   59   24   34                                                       
CONECT   60   29   62                                                       
CONECT   61   63   64                                                       
CONECT   62   50   51   52   60                                             
CONECT   63   53   54   57   61                                             
CONECT   64   55   56   58   61                                             
CONECT   65   13   26                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

COMPND    HMDB0060375
HETATM    1  C1  UNL     1      15.796   1.877   1.527  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.286   0.554   0.962  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.958   0.684  -0.456  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.759   0.470  -0.944  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.560   0.076  -0.199  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.019  -1.261  -0.669  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.635  -1.314  -2.089  1.00  0.00           C  
HETATM    8  O1  UNL     1      12.021  -0.630  -3.020  1.00  0.00           O  
HETATM    9  C8  UNL     1      10.632  -2.404  -2.233  1.00  0.00           C  
HETATM   10  C9  UNL     1      10.296  -2.862  -0.841  1.00  0.00           C  
HETATM   11  C10 UNL     1      10.842  -1.756   0.091  1.00  0.00           C  
HETATM   12  C11 UNL     1       9.760  -0.816   0.452  1.00  0.00           C  
HETATM   13  C12 UNL     1       9.037  -0.136  -0.629  1.00  0.00           C  
HETATM   14  O2  UNL     1       9.583   0.392  -1.572  1.00  0.00           O  
HETATM   15  C13 UNL     1       7.501  -0.049  -0.638  1.00  0.00           C  
HETATM   16  C14 UNL     1       7.101   0.729  -1.840  1.00  0.00           C  
HETATM   17  O3  UNL     1       7.465   0.345  -2.976  1.00  0.00           O  
HETATM   18  S1  UNL     1       6.123   2.202  -1.798  1.00  0.00           S  
HETATM   19  C15 UNL     1       5.364   2.447  -0.214  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.187   1.576   0.062  1.00  0.00           C  
HETATM   21  N1  UNL     1       4.457   0.175   0.014  1.00  0.00           N  
HETATM   22  C17 UNL     1       3.517  -0.688   0.283  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.858  -2.034   0.214  1.00  0.00           O  
HETATM   24  C18 UNL     1       2.183  -0.209   0.635  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.071  -0.767  -0.242  1.00  0.00           C  
HETATM   26  N2  UNL     1      -0.154  -0.142   0.255  1.00  0.00           N  
HETATM   27  C20 UNL     1      -0.414   1.057  -0.116  1.00  0.00           C  
HETATM   28  O5  UNL     1       0.483   1.698  -0.973  1.00  0.00           O  
HETATM   29  C21 UNL     1      -1.628   1.791   0.328  1.00  0.00           C  
HETATM   30  O6  UNL     1      -1.263   2.952   1.043  1.00  0.00           O  
HETATM   31  C22 UNL     1      -2.566   0.967   1.151  1.00  0.00           C  
HETATM   32  C23 UNL     1      -1.902   0.436   2.410  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.703   1.913   1.560  1.00  0.00           C  
HETATM   34  C25 UNL     1      -3.138  -0.161   0.334  1.00  0.00           C  
HETATM   35  O7  UNL     1      -3.836   0.393  -0.761  1.00  0.00           O  
HETATM   36  P1  UNL     1      -4.530  -0.844  -1.699  1.00  0.00           P  
HETATM   37  O8  UNL     1      -3.496  -1.524  -2.549  1.00  0.00           O  
HETATM   38  O9  UNL     1      -5.730  -0.178  -2.720  1.00  0.00           O  
HETATM   39  O10 UNL     1      -5.319  -1.904  -0.662  1.00  0.00           O  
HETATM   40  P2  UNL     1      -6.774  -2.443  -1.350  1.00  0.00           P  
HETATM   41  O11 UNL     1      -6.870  -2.069  -2.797  1.00  0.00           O  
HETATM   42  O12 UNL     1      -6.926  -4.124  -1.258  1.00  0.00           O  
HETATM   43  O13 UNL     1      -8.093  -1.748  -0.543  1.00  0.00           O  
HETATM   44  C26 UNL     1      -7.873  -1.636   0.807  1.00  0.00           C  
HETATM   45  C27 UNL     1      -9.094  -1.006   1.458  1.00  0.00           C  
HETATM   46  O14 UNL     1      -9.259   0.232   0.893  1.00  0.00           O  
HETATM   47  C28 UNL     1     -10.582   0.394   0.516  1.00  0.00           C  
HETATM   48  N3  UNL     1     -10.682   1.231  -0.667  1.00  0.00           N  
HETATM   49  C29 UNL     1     -10.345   0.930  -1.939  1.00  0.00           C  
HETATM   50  N4  UNL     1     -10.586   1.965  -2.758  1.00  0.00           N  
HETATM   51  C30 UNL     1     -11.084   2.954  -2.028  1.00  0.00           C  
HETATM   52  C31 UNL     1     -11.516   4.239  -2.310  1.00  0.00           C  
HETATM   53  N5  UNL     1     -11.477   4.758  -3.653  1.00  0.00           N  
HETATM   54  N6  UNL     1     -11.972   4.972  -1.286  1.00  0.00           N  
HETATM   55  C32 UNL     1     -12.038   4.542  -0.014  1.00  0.00           C  
HETATM   56  N7  UNL     1     -11.621   3.297   0.269  1.00  0.00           N  
HETATM   57  C33 UNL     1     -11.147   2.507  -0.727  1.00  0.00           C  
HETATM   58  C34 UNL     1     -11.164  -0.980   0.291  1.00  0.00           C  
HETATM   59  O15 UNL     1     -12.517  -1.066   0.489  1.00  0.00           O  
HETATM   60  C35 UNL     1     -10.326  -1.835   1.203  1.00  0.00           C  
HETATM   61  O16 UNL     1     -10.945  -2.294   2.320  1.00  0.00           O  
HETATM   62  P3  UNL     1     -10.982  -3.938   2.545  1.00  0.00           P  
HETATM   63  O17 UNL     1      -9.564  -4.386   2.854  1.00  0.00           O  
HETATM   64  O18 UNL     1     -11.466  -4.795   1.169  1.00  0.00           O  
HETATM   65  O19 UNL     1     -11.955  -4.435   3.816  1.00  0.00           O  
HETATM   66  H1  UNL     1      16.814   2.084   1.120  1.00  0.00           H  
HETATM   67  H2  UNL     1      15.882   1.762   2.611  1.00  0.00           H  
HETATM   68  H3  UNL     1      15.102   2.705   1.291  1.00  0.00           H  
HETATM   69  H4  UNL     1      16.201  -0.125   1.010  1.00  0.00           H  
HETATM   70  H5  UNL     1      14.534   0.162   1.622  1.00  0.00           H  
HETATM   71  H6  UNL     1      15.784   0.983  -1.138  1.00  0.00           H  
HETATM   72  H7  UNL     1      13.658   0.610  -2.030  1.00  0.00           H  
HETATM   73  H8  UNL     1      12.803  -0.089   0.889  1.00  0.00           H  
HETATM   74  H9  UNL     1      11.810   0.868  -0.201  1.00  0.00           H  
HETATM   75  H10 UNL     1      12.838  -2.053  -0.479  1.00  0.00           H  
HETATM   76  H11 UNL     1      11.044  -3.240  -2.844  1.00  0.00           H  
HETATM   77  H12 UNL     1       9.729  -2.058  -2.764  1.00  0.00           H  
HETATM   78  H13 UNL     1      10.800  -3.825  -0.591  1.00  0.00           H  
HETATM   79  H14 UNL     1       9.197  -2.969  -0.682  1.00  0.00           H  
HETATM   80  H15 UNL     1      11.209  -2.317   1.011  1.00  0.00           H  
HETATM   81  H16 UNL     1      10.087  -0.063   1.223  1.00  0.00           H  
HETATM   82  H17 UNL     1       8.976  -1.422   1.011  1.00  0.00           H  
HETATM   83  H18 UNL     1       7.115  -1.112  -0.788  1.00  0.00           H  
HETATM   84  H19 UNL     1       7.156   0.357   0.305  1.00  0.00           H  
HETATM   85  H20 UNL     1       6.101   2.309   0.613  1.00  0.00           H  
HETATM   86  H21 UNL     1       4.986   3.512  -0.169  1.00  0.00           H  
HETATM   87  H22 UNL     1       3.752   1.882   1.054  1.00  0.00           H  
HETATM   88  H23 UNL     1       3.408   1.792  -0.733  1.00  0.00           H  
HETATM   89  H24 UNL     1       3.888  -2.587   1.072  1.00  0.00           H  
HETATM   90  H25 UNL     1       1.944  -0.531   1.672  1.00  0.00           H  
HETATM   91  H26 UNL     1       2.133   0.879   0.529  1.00  0.00           H  
HETATM   92  H27 UNL     1       1.185  -0.475  -1.290  1.00  0.00           H  
HETATM   93  H28 UNL     1       1.005  -1.856  -0.155  1.00  0.00           H  
HETATM   94  H29 UNL     1       0.934   2.540  -0.714  1.00  0.00           H  
HETATM   95  H30 UNL     1      -2.200   2.148  -0.561  1.00  0.00           H  
HETATM   96  H31 UNL     1      -0.395   2.802   1.523  1.00  0.00           H  
HETATM   97  H32 UNL     1      -2.466   0.715   3.317  1.00  0.00           H  
HETATM   98  H33 UNL     1      -1.822  -0.680   2.402  1.00  0.00           H  
HETATM   99  H34 UNL     1      -0.884   0.874   2.533  1.00  0.00           H  
HETATM  100  H35 UNL     1      -3.279   2.869   1.980  1.00  0.00           H  
HETATM  101  H36 UNL     1      -4.300   2.198   0.692  1.00  0.00           H  
HETATM  102  H37 UNL     1      -4.300   1.375   2.303  1.00  0.00           H  
HETATM  103  H38 UNL     1      -3.837  -0.772   0.979  1.00  0.00           H  
HETATM  104  H39 UNL     1      -2.394  -0.866  -0.038  1.00  0.00           H  
HETATM  105  H40 UNL     1      -6.291   0.472  -2.193  1.00  0.00           H  
HETATM  106  H41 UNL     1      -6.033  -4.495  -1.078  1.00  0.00           H  
HETATM  107  H42 UNL     1      -6.978  -0.988   1.009  1.00  0.00           H  
HETATM  108  H43 UNL     1      -7.620  -2.621   1.295  1.00  0.00           H  
HETATM  109  H44 UNL     1      -8.841  -0.955   2.558  1.00  0.00           H  
HETATM  110  H45 UNL     1     -11.094   0.939   1.344  1.00  0.00           H  
HETATM  111  H46 UNL     1      -9.927  -0.054  -2.205  1.00  0.00           H  
HETATM  112  H47 UNL     1     -10.622   5.179  -4.068  1.00  0.00           H  
HETATM  113  H48 UNL     1     -12.329   4.720  -4.249  1.00  0.00           H  
HETATM  114  H49 UNL     1     -12.426   5.213   0.770  1.00  0.00           H  
HETATM  115  H50 UNL     1     -10.975  -1.214  -0.801  1.00  0.00           H  
HETATM  116  H51 UNL     1     -13.005  -1.626  -0.165  1.00  0.00           H  
HETATM  117  H52 UNL     1     -10.000  -2.721   0.611  1.00  0.00           H  
HETATM  118  H53 UNL     1     -12.461  -4.855   1.080  1.00  0.00           H  
HETATM  119  H54 UNL     1     -12.549  -3.702   4.134  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69   70
CONECT    3    4    4   71
CONECT    4    5   72
CONECT    5    6   73   74
CONECT    6    7   11   75
CONECT    7    8    8    9
CONECT    9   10   76   77
CONECT   10   11   78   79
CONECT   11   12   80
CONECT   12   13   81   82
CONECT   13   14   14   15
CONECT   15   16   83   84
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   85   86
CONECT   20   21   87   88
CONECT   21   22   22
CONECT   22   23   24
CONECT   23   89
CONECT   24   25   90   91
CONECT   25   26   92   93
CONECT   26   27   27
CONECT   27   28   29
CONECT   28   94
CONECT   29   30   31   95
CONECT   30   96
CONECT   31   32   33   34
CONECT   32   97   98   99
CONECT   33  100  101  102
CONECT   34   35  103  104
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  105
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  106
CONECT   43   44
CONECT   44   45  107  108
CONECT   45   46   60  109
CONECT   46   47
CONECT   47   48   58  110
CONECT   48   49   57
CONECT   49   50   50  111
CONECT   50   51
CONECT   51   52   52   57
CONECT   52   53   54
CONECT   53  112  113
CONECT   54   55   55
CONECT   55   56  114
CONECT   56   57   57
CONECT   58   59   60  115
CONECT   59  116
CONECT   60   61  117
CONECT   61   62
CONECT   62   63   63   64   65
CONECT   64  118
CONECT   65  119
END

HMDB0060375
     RDKit          3D
3-Oxo-OPC4-CoA
119122  0  0  0  0  0  0  0  0999 V2000
   15.7963    1.8772    1.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2865    0.5539    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9579    0.6843   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7594    0.4699   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5601    0.0762   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0187   -1.2614   -0.6685 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6346   -1.3141   -2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0211   -0.6302   -3.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6321   -2.4042   -2.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2958   -2.8616   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8422   -1.7556    0.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7601   -0.8163    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0366   -0.1356   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5831    0.3916   -1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -0.0486   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008    0.7292   -1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    0.3450   -2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230    2.2024   -1.7981 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    2.4470   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    1.5756    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    0.1754    0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -0.6878    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -2.0340    0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -0.2090    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.7667   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -0.1417    0.2548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    1.0569   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    1.6980   -0.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282    1.7909    0.3282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2627    2.9519    1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    0.9674    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    0.4355    2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028    1.9132    1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -0.1613    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    0.3930   -0.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303   -0.8441   -1.6988 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4960   -1.5240   -2.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7302   -0.1776   -2.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3191   -1.9043   -0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7738   -2.4433   -1.3498 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8698   -2.0694   -2.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9262   -4.1238   -1.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0933   -1.7484   -0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8735   -1.6362    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0941   -1.0056    1.4581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2589    0.2318    0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5818    0.3942    0.5162 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6822    1.2310   -0.6667 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3453    0.9304   -1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5864    1.9648   -2.7582 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0838    2.9540   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5160    4.2395   -2.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4770    4.7583   -3.6525 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9724    4.9718   -1.2864 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0385    4.5421   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6214    3.2975    0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1471    2.5066   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1644   -0.9803    0.2909 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5174   -1.0655    0.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3257   -1.8346    1.2029 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9450   -2.2939    2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9821   -3.9380    2.5446 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.5635   -4.3861    2.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4657   -4.7950    1.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9547   -4.4353    3.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8140    2.0840    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8817    1.7623    2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1018    2.7049    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2012   -0.1251    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5340    0.1616    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7845    0.9834   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6582    0.6101   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8034   -0.0894    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8099    0.8684   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8381   -2.0530   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0438   -3.2397   -2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288   -2.0575   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999   -3.8249   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966   -2.9689   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2089   -2.3171    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0865   -0.0633    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758   -1.4216    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1154   -1.1122   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556    0.3569    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    2.3090    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863    3.5120   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    1.8821    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.7920   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -2.5870    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -0.5312    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    0.8790    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.4753   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -1.8564   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    2.5399   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    2.1483   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954    2.8021    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    0.7146    3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -0.6797    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.8737    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    2.8693    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005    2.1980    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    1.3748    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375   -0.7719    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -0.8657   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905    0.4720   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328   -4.4954   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9782   -0.9884    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6203   -2.6215    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8410   -0.9547    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0937    0.9390    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9266   -0.0544   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6224    5.1793   -4.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3293    4.7203   -4.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4262    5.2130    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9749   -1.2137   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0050   -1.6264   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0002   -2.7207    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4610   -4.8554    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5488   -3.7022    4.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄N₇O₁₉P₃S

Average Molecular Weight

1001.825

Monoisotopic Molecular Weight

1001.240802807

IUPAC Name

(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)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({3-oxo-4-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

Traditional Name

(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]-2-hydroxy-3,3-dimethyl-N-(2-{[2-({3-oxo-4-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

CAS Registry Number

Not Available

SMILES

CC\C=C/C[C@H]1[C@@H](CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)CCC1=O

InChI Identifier

InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,22+,24-,28-,29-,30+,34-/m1/s1

InChI Key

QGJLCXXJEFRWHP-JQUKJZMASA-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
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
Alkyl phosphate
1,3-dicarbonyl compound
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
Carboxamide group
Thiocarboxylic acid ester
Amino acid or derivatives
Secondary carboxylic acid amide
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0060375)

Process

Not Available

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	5.43 g/L	ALOGPS
logP	1.09	ALOGPS
logP	-1.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	404.75 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	229.06 m³·mol⁻¹	ChemAxon
Polarizability	95.22 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-2H]-	274.65	30932474
DeepCCS	[M+Na]+	248.931	30932474
AllCCS	[M+H]+	280.9	32859911
AllCCS	[M+H-H2O]+	281.6	32859911
AllCCS	[M+NH4]+	280.2	32859911
AllCCS	[M+Na]+	280.0	32859911
AllCCS	[M-H]-	279.7	32859911
AllCCS	[M+Na-2H]-	285.2	32859911
AllCCS	[M+HCOO]-	291.1	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.	3.83 minutes	32390414
Predicted by Siyang on May 30, 2022	11.9466 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1587.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	170.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	128.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	110.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	440.2 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	442.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	912.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	790.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	439.9 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	784.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	273.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	488.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	364.1 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	243.3 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-Oxo-OPC4-CoA 10V, Positive-QTOF	splash10-0019-1819000202-016344c744a0bb7ab2dc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC4-CoA 20V, Positive-QTOF	splash10-000i-1916200000-f885bb52e6e6a2914360	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC4-CoA 40V, Positive-QTOF	splash10-000i-2903000000-6a9d53db64fd521c378c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC4-CoA 10V, Negative-QTOF	splash10-001i-7891333504-4983ba8ae0769c1d1114	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC4-CoA 20V, Negative-QTOF	splash10-001i-3920201001-7e849ce98e0f2ff3c5b8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC4-CoA 40V, Negative-QTOF	splash10-057i-5900100000-965c8b95c07eb9d76e28	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC4-CoA 10V, Positive-QTOF	splash10-0ue9-5000000009-02ae4ef63dda57d4d7c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC4-CoA 20V, Positive-QTOF	splash10-003u-3000100129-848066f6a5df1425f31a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC4-CoA 40V, Positive-QTOF	splash10-0002-0001900000-f10144089e75b1da1dc2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC4-CoA 10V, Negative-QTOF	splash10-0udi-9000000002-1cb666e0312b9dd7adfd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC4-CoA 20V, Negative-QTOF	splash10-0ugi-9410301237-5de8da3410edd52c5396	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC4-CoA 40V, Negative-QTOF	splash10-016u-6904511437-ee161ed9dd7269534c3a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

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

Not Available

KEGG Compound ID

C16338

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71448919

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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, 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

(+)-7-Isojasmonic acid CoA + Acetyl-CoA → Coenzyme A + 3-Oxo-OPC4-CoA	details

Showing metabocard for 3-Oxo-OPC4-CoA (HMDB0060375)

MOL for HMDB0060375 (3-Oxo-OPC4-CoA)

3D MOL for HMDB0060375 (3-Oxo-OPC4-CoA)

3D SDF for HMDB0060375 (3-Oxo-OPC4-CoA)

3D-SDF for HMDB0060375 (3-Oxo-OPC4-CoA)

PDB for HMDB0060375 (3-Oxo-OPC4-CoA)

3D PDB for HMDB0060375 (3-Oxo-OPC4-CoA)

SMILES for HMDB0060375 (3-Oxo-OPC4-CoA)

INCHI for HMDB0060375 (3-Oxo-OPC4-CoA)

Structure for HMDB0060375 (3-Oxo-OPC4-CoA)

3D Structure for HMDB0060375 (3-Oxo-OPC4-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

Reactions