MiMeDB: Showing metabocard for 3-Oxododecanoyl-CoA (MMDBc0029738)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:39:37 UTC

Update Date

2022-08-31 17:16:25 UTC

Metabolite ID

MMDBc0029738

Metabolite Identification

Common Name

3-Oxododecanoyl-CoA

Description

3-Oxododecanoyl-CoA is a metabolite involved in the fatty acid elongation. The enzyme acetyl-CoA C-acyltransferase catalyzes the formation of this metabolite from Acetyl-CoA.

Structure

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


  Mrv0541 02231219492D          

 62 64  0  0  1  0            999 V2000
   21.7752  -12.2875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980  -11.9562    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0724  -12.9789    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.4937  -12.8321    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812  -14.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449  -12.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8874  -14.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4040  -13.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0511  -11.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8858  -11.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406  -12.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1101  -12.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2469  -13.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5561  -13.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5886  -12.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5062  -14.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8306  -12.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568  -13.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0048  -12.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0345  -13.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8476  -11.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6132  -13.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9399  -15.4725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9399  -16.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447  -15.3113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302  -16.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447  -17.7864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8428  -13.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6855  -12.9181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1984  -13.3533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7124  -14.0199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9826  -13.6097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1961  -14.6883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6509  -13.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592  -15.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4213  -16.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592  -16.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6682  -13.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447  -16.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4213  -13.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9151  -12.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0051  -12.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3313  -13.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302  -15.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0896  -12.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7925  -12.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4608  -11.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0394  -11.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2139  -12.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5110  -12.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3711  -12.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8822  -11.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2641  -13.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6180  -11.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6353  -11.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9497  -12.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9324  -12.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3036  -11.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1966  -12.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3538  -12.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1069  -12.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5283  -12.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 13 41  1  0  0  0  0
 16 40  1  0  0  0  0
 19 45  2  0  0  0  0
 20 56  2  0  0  0  0
 21 57  2  0  0  0  0
 22 62  2  0  0  0  0
 33 23  1  1  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 36  2  0  0  0  0
 24 37  1  0  0  0  0
 25 35  2  0  0  0  0
 25 44  1  0  0  0  0
 26 39  1  0  0  0  0
 26 44  2  0  0  0  0
 27 39  1  0  0  0  0
 28 45  1  0  0  0  0
 28 50  1  0  0  0  0
 29 57  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 40 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 57  1  0  0  0  0
 54 56  1  0  0  0  0
 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 62  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

HMDB0003937
     RDKit          3D
3-Oxododecanoyl-CoA
118120  0  0  0  0  0  0  0  0999 V2000
   18.0948   -0.4771    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9761   -0.7038    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7802    0.5618   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6135    0.3084   -1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4561    1.5726   -2.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4989    1.6597   -3.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0552    1.4050   -3.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6737    0.0239   -3.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1992   -0.2182   -2.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629    0.5317   -1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1929    1.4773   -1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3415    0.0786   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5986   -1.0456   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8183   -1.3462   -0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771   -1.9796    0.7202 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923   -1.3942    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829   -0.1213    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875    0.2947    1.4848 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -0.5880    2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788   -1.6815    2.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -0.1418    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -1.1523    2.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.6645    2.5604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -0.3362    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -0.4875    0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    0.1715    1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    0.5896   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -0.9591    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -1.9529    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -1.6765    2.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   -0.3269    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846    0.3271    0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6481    0.9976    0.3858 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5499    2.4858    0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5600    0.2674   -0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3019    0.6886    1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5477   -0.4505    1.8187 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3368   -1.3573    3.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4419   -1.4171    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0637    0.2263    1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6680    0.4887    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0543    1.1154    0.9679 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5923    1.3510   -0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8512    0.7740   -0.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.2693    0.4534   -1.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5727   -0.0914   -2.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3631   -0.2125   -3.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5942    0.2612   -3.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7574    0.3779   -4.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8551   -0.0486   -5.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8255    0.9143   -3.5777 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7775    1.3281   -2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6366    1.2085   -1.5987 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5082    0.6800   -2.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7224   -0.4658    0.5415 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.9671   -0.9218    0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8855    0.0878    1.6794 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.8121    0.6518    2.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7353   -0.0674    4.0975 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.8823    0.9230    5.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3298   -0.9941    4.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0468   -1.1292    4.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9478    0.0775    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7386    0.1007    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4724   -1.4371    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0193   -0.8335    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1455   -1.5828   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5335    1.4381   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6751    0.6956   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7719    0.1167   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8702   -0.5776   -2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4890    1.8185   -2.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2973    2.3894   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6143    2.7077   -4.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8383    1.0104   -4.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5887    1.5755   -4.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5428    2.2151   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2287   -0.4419   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8791   -0.6738   -4.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1207   -1.3295   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5898   -0.0395   -3.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8882    0.9499   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6514   -0.2736   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859   -2.1931    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4314   -1.2016   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    0.6737    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540   -0.2970    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    1.2099    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733    0.7694    2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    0.1930    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -1.4217    3.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118   -2.0848    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -0.5375    3.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295    1.0323    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    0.0709   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -1.9664    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621   -2.9975    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -1.7470   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -2.2865    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -2.3050    2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -0.9172    3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61117  1  0
 62118  1  0
M  END


  Mrv0541 02231219492D          

 62 64  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0029738

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26-,27-,28?,32-/m1/s1

> <INCHI_KEY>
HQANBZHVWIDNQZ-IIZVUBDFSA-N

> <FORMULA>
C33H56N7O18P3S

> <MOLECULAR_WEIGHT>
963.82

> <EXACT_MASS>
963.261538249

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
89.71807801275196

> <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-[(3-oxododecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
-2.940840402367994

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045157335392

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479623287816

> <JCHEM_PKA_STRONGEST_BASIC>
4.946041888096896

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
218.93710000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e+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-[(3-oxododecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003937
     RDKit          3D
3-Oxododecanoyl-CoA
118120  0  0  0  0  0  0  0  0999 V2000
   18.0948   -0.4771    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9761   -0.7038    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7802    0.5618   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6135    0.3084   -1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4561    1.5726   -2.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4989    1.6597   -3.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0552    1.4050   -3.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6737    0.0239   -3.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1992   -0.2182   -2.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629    0.5317   -1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1929    1.4773   -1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3415    0.0786   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5986   -1.0456   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8183   -1.3462   -0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771   -1.9796    0.7202 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923   -1.3942    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829   -0.1213    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875    0.2947    1.4848 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -0.5880    2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788   -1.6815    2.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -0.1418    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -1.1523    2.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.6645    2.5604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -0.3362    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -0.4875    0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    0.1715    1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    0.5896   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -0.9591    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -1.9529    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -1.6765    2.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   -0.3269    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846    0.3271    0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6481    0.9976    0.3858 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5499    2.4858    0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3019    0.6886    1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      40.647 -22.937   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      15.863 -22.318   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      20.668 -24.227   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      23.322 -23.953   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      16.765 -26.945   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.830 -23.461   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      12.856 -26.168   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      19.421 -25.130   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      16.895 -21.175   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      14.720 -21.286   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      21.916 -23.324   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      17.006 -23.351   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      24.728 -24.582   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      21.571 -25.475   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      19.765 -22.980   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      28.945 -26.468   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      23.950 -22.547   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      22.693 -25.359   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      29.876 -22.502   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      44.864 -24.823   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      35.182 -21.953   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      42.211 -25.097   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      14.821 -28.882   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      14.821 -31.361   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      12.030 -28.581   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      10.696 -30.891   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      12.030 -33.201   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      31.440 -24.662   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      36.746 -24.114   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      15.304 -24.926   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.396 -26.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.768 -25.405   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.299 -27.418   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.015 -24.502   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.364 -29.351   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.720 -30.121   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.364 -30.891   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.381 -24.308   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.030 -31.661   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.786 -24.937   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.975 -23.679   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.010 -22.902   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.752 -25.714   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.696 -29.351   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.034 -24.034   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      50.013 -22.743   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      51.260 -21.840   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      48.607 -22.114   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      52.666 -22.469   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.687 -23.759   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      47.359 -23.017   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      53.913 -21.565   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      34.093 -24.388   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      45.954 -22.388   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      55.319 -22.194   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      44.706 -23.291   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      35.340 -23.485   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      56.567 -21.291   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      43.300 -22.662   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      37.994 -23.211   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      39.400 -23.840   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      42.053 -23.566   0.000  0.00  0.00           C+0
CONECT    1   61   62                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   15                                             
CONECT    4   11   13   17   18                                             
CONECT    5   32   33                                                       
CONECT    6    2   30                                                       
CONECT    7   31                                                            
CONECT    8    3   34                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   41                                                       
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16   40                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   45                                                            
CONECT   20   56                                                            
CONECT   21   57                                                            
CONECT   22   62                                                            
CONECT   23   33   35   36                                                  
CONECT   24   36   37                                                       
CONECT   25   35   44                                                       
CONECT   26   39   44                                                       
CONECT   27   39                                                            
CONECT   28   45   50                                                       
CONECT   29   57   60                                                       
CONECT   30    6   31   32                                                  
CONECT   31    7   30   33                                                  
CONECT   32    5   30   34                                                  
CONECT   33    5   23   31                                                  
CONECT   34    8   32                                                       
CONECT   35   23   25   37                                                  
CONECT   36   23   24                                                       
CONECT   37   24   35   39                                                  
CONECT   38   40   41   42   43                                             
CONECT   39   26   27   37                                                  
CONECT   40   16   38   45                                                  
CONECT   41   13   38                                                       
CONECT   42   38                                                            
CONECT   43   38                                                            
CONECT   44   25   26                                                       
CONECT   45   19   28   40                                                  
CONECT   46   47   48                                                       
CONECT   47   46   49                                                       
CONECT   48   46   51                                                       
CONECT   49   47   52                                                       
CONECT   50   28   53                                                       
CONECT   51   48   54                                                       
CONECT   52   49   55                                                       
CONECT   53   50   57                                                       
CONECT   54   51   56                                                       
CONECT   55   52   58                                                       
CONECT   56   20   54   59                                                  
CONECT   57   21   29   53                                                  
CONECT   58   55                                                            
CONECT   59   56   62                                                       
CONECT   60   29   61                                                       
CONECT   61    1   60                                                       
CONECT   62    1   22   59                                                  
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

COMPND    HMDB0003937
HETATM    1  C1  UNL     1      18.095  -0.477   1.030  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.976  -0.704   0.038  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.780   0.562  -0.788  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.614   0.308  -1.790  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.456   1.573  -2.554  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.499   1.660  -3.658  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.055   1.405  -3.471  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.674   0.024  -3.121  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.199  -0.218  -2.860  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.663   0.532  -1.718  1.00  0.00           C  
HETATM   11  O1  UNL     1      11.193   1.477  -1.211  1.00  0.00           O  
HETATM   12  C11 UNL     1       9.342   0.079  -1.114  1.00  0.00           C  
HETATM   13  C12 UNL     1       9.599  -1.046  -0.194  1.00  0.00           C  
HETATM   14  O2  UNL     1      10.818  -1.346  -0.081  1.00  0.00           O  
HETATM   15  S1  UNL     1       8.477  -1.980   0.720  1.00  0.00           S  
HETATM   16  C13 UNL     1       6.792  -1.394   0.681  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.683  -0.121   1.492  1.00  0.00           C  
HETATM   18  N1  UNL     1       5.287   0.295   1.485  1.00  0.00           N  
HETATM   19  C15 UNL     1       4.334  -0.588   2.071  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.579  -1.682   2.597  1.00  0.00           O  
HETATM   21  C16 UNL     1       2.905  -0.142   2.042  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.976  -1.152   2.620  1.00  0.00           C  
HETATM   23  N2  UNL     1       0.623  -0.664   2.560  1.00  0.00           N  
HETATM   24  C18 UNL     1      -0.034  -0.336   1.348  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.624  -0.487   0.268  1.00  0.00           O  
HETATM   26  C19 UNL     1      -1.440   0.171   1.303  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.672   0.590  -0.035  1.00  0.00           O  
HETATM   28  C20 UNL     1      -2.446  -0.959   1.501  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.227  -1.953   0.389  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.296  -1.677   2.801  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.817  -0.327   1.482  1.00  0.00           C  
HETATM   32  O6  UNL     1      -4.085   0.327   0.296  1.00  0.00           O  
HETATM   33  P1  UNL     1      -5.648   0.998   0.386  1.00  0.00           P  
HETATM   34  O7  UNL     1      -5.550   2.486   0.167  1.00  0.00           O  
HETATM   35  O8  UNL     1      -6.560   0.267  -0.862  1.00  0.00           O  
HETATM   36  O9  UNL     1      -6.302   0.689   1.887  1.00  0.00           O  
HETATM   37  P2  UNL     1      -7.548  -0.451   1.819  1.00  0.00           P  
HETATM   38  O10 UNL     1      -7.337  -1.357   3.039  1.00  0.00           O  
HETATM   39  O11 UNL     1      -7.442  -1.417   0.455  1.00  0.00           O  
HETATM   40  O12 UNL     1      -9.064   0.226   1.969  1.00  0.00           O  
HETATM   41  C24 UNL     1      -9.668   0.489   0.737  1.00  0.00           C  
HETATM   42  C25 UNL     1     -11.054   1.115   0.968  1.00  0.00           C  
HETATM   43  O13 UNL     1     -11.592   1.351  -0.267  1.00  0.00           O  
HETATM   44  C26 UNL     1     -12.851   0.774  -0.317  1.00  0.00           C  
HETATM   45  N3  UNL     1     -13.269   0.453  -1.664  1.00  0.00           N  
HETATM   46  C27 UNL     1     -12.573  -0.091  -2.648  1.00  0.00           C  
HETATM   47  N4  UNL     1     -13.363  -0.212  -3.742  1.00  0.00           N  
HETATM   48  C28 UNL     1     -14.594   0.261  -3.467  1.00  0.00           C  
HETATM   49  C29 UNL     1     -15.757   0.378  -4.193  1.00  0.00           C  
HETATM   50  N5  UNL     1     -15.855  -0.049  -5.538  1.00  0.00           N  
HETATM   51  N6  UNL     1     -16.825   0.914  -3.578  1.00  0.00           N  
HETATM   52  C30 UNL     1     -16.778   1.328  -2.296  1.00  0.00           C  
HETATM   53  N7  UNL     1     -15.637   1.209  -1.599  1.00  0.00           N  
HETATM   54  C31 UNL     1     -14.508   0.680  -2.135  1.00  0.00           C  
HETATM   55  C32 UNL     1     -12.722  -0.466   0.541  1.00  0.00           C  
HETATM   56  O14 UNL     1     -13.967  -0.922   0.975  1.00  0.00           O  
HETATM   57  C33 UNL     1     -11.886   0.088   1.679  1.00  0.00           C  
HETATM   58  O15 UNL     1     -12.812   0.652   2.580  1.00  0.00           O  
HETATM   59  P3  UNL     1     -12.735  -0.067   4.097  1.00  0.00           P  
HETATM   60  O16 UNL     1     -12.882   0.923   5.226  1.00  0.00           O  
HETATM   61  O17 UNL     1     -11.330  -0.994   4.241  1.00  0.00           O  
HETATM   62  O18 UNL     1     -14.047  -1.129   4.217  1.00  0.00           O  
HETATM   63  H1  UNL     1      18.948   0.078   0.606  1.00  0.00           H  
HETATM   64  H2  UNL     1      17.739   0.101   1.914  1.00  0.00           H  
HETATM   65  H3  UNL     1      18.472  -1.437   1.456  1.00  0.00           H  
HETATM   66  H4  UNL     1      16.019  -0.833   0.609  1.00  0.00           H  
HETATM   67  H5  UNL     1      17.146  -1.583  -0.595  1.00  0.00           H  
HETATM   68  H6  UNL     1      16.533   1.438  -0.194  1.00  0.00           H  
HETATM   69  H7  UNL     1      17.675   0.696  -1.422  1.00  0.00           H  
HETATM   70  H8  UNL     1      14.772   0.117  -1.056  1.00  0.00           H  
HETATM   71  H9  UNL     1      15.870  -0.578  -2.371  1.00  0.00           H  
HETATM   72  H10 UNL     1      16.489   1.819  -2.959  1.00  0.00           H  
HETATM   73  H11 UNL     1      15.297   2.389  -1.785  1.00  0.00           H  
HETATM   74  H12 UNL     1      14.614   2.708  -4.110  1.00  0.00           H  
HETATM   75  H13 UNL     1      14.838   1.010  -4.532  1.00  0.00           H  
HETATM   76  H14 UNL     1      12.589   1.576  -4.524  1.00  0.00           H  
HETATM   77  H15 UNL     1      12.543   2.215  -2.874  1.00  0.00           H  
HETATM   78  H16 UNL     1      13.229  -0.442  -2.298  1.00  0.00           H  
HETATM   79  H17 UNL     1      12.879  -0.674  -4.025  1.00  0.00           H  
HETATM   80  H18 UNL     1      11.121  -1.329  -2.687  1.00  0.00           H  
HETATM   81  H19 UNL     1      10.590  -0.040  -3.783  1.00  0.00           H  
HETATM   82  H20 UNL     1       8.888   0.950  -0.610  1.00  0.00           H  
HETATM   83  H21 UNL     1       8.651  -0.274  -1.910  1.00  0.00           H  
HETATM   84  H22 UNL     1       6.086  -2.193   1.042  1.00  0.00           H  
HETATM   85  H23 UNL     1       6.431  -1.202  -0.367  1.00  0.00           H  
HETATM   86  H24 UNL     1       7.279   0.674   1.031  1.00  0.00           H  
HETATM   87  H25 UNL     1       6.954  -0.297   2.558  1.00  0.00           H  
HETATM   88  H26 UNL     1       4.995   1.210   1.066  1.00  0.00           H  
HETATM   89  H27 UNL     1       2.873   0.769   2.710  1.00  0.00           H  
HETATM   90  H28 UNL     1       2.613   0.193   1.057  1.00  0.00           H  
HETATM   91  H29 UNL     1       2.220  -1.422   3.670  1.00  0.00           H  
HETATM   92  H30 UNL     1       2.012  -2.085   1.992  1.00  0.00           H  
HETATM   93  H31 UNL     1       0.081  -0.537   3.457  1.00  0.00           H  
HETATM   94  H32 UNL     1      -1.629   1.032   1.938  1.00  0.00           H  
HETATM   95  H33 UNL     1      -1.057   0.071  -0.631  1.00  0.00           H  
HETATM   96  H34 UNL     1      -1.177  -1.966   0.018  1.00  0.00           H  
HETATM   97  H35 UNL     1      -2.462  -2.997   0.706  1.00  0.00           H  
HETATM   98  H36 UNL     1      -2.872  -1.747  -0.490  1.00  0.00           H  
HETATM   99  H37 UNL     1      -3.224  -2.286   3.032  1.00  0.00           H  
HETATM  100  H38 UNL     1      -1.396  -2.305   2.889  1.00  0.00           H  
HETATM  101  H39 UNL     1      -2.272  -0.917   3.605  1.00  0.00           H  
HETATM  102  H40 UNL     1      -4.586  -1.141   1.612  1.00  0.00           H  
HETATM  103  H41 UNL     1      -3.897   0.317   2.376  1.00  0.00           H  
HETATM  104  H42 UNL     1      -6.413   0.709  -1.727  1.00  0.00           H  
HETATM  105  H43 UNL     1      -6.602  -1.943   0.475  1.00  0.00           H  
HETATM  106  H44 UNL     1      -9.047   1.244   0.222  1.00  0.00           H  
HETATM  107  H45 UNL     1      -9.746  -0.454   0.188  1.00  0.00           H  
HETATM  108  H46 UNL     1     -10.865   2.016   1.581  1.00  0.00           H  
HETATM  109  H47 UNL     1     -13.555   1.459   0.194  1.00  0.00           H  
HETATM  110  H48 UNL     1     -11.536  -0.379  -2.556  1.00  0.00           H  
HETATM  111  H49 UNL     1     -15.526   0.520  -6.346  1.00  0.00           H  
HETATM  112  H50 UNL     1     -16.278  -0.996  -5.794  1.00  0.00           H  
HETATM  113  H51 UNL     1     -17.644   1.752  -1.833  1.00  0.00           H  
HETATM  114  H52 UNL     1     -12.119  -1.262   0.055  1.00  0.00           H  
HETATM  115  H53 UNL     1     -13.881  -1.783   1.419  1.00  0.00           H  
HETATM  116  H54 UNL     1     -11.287  -0.709   2.170  1.00  0.00           H  
HETATM  117  H55 UNL     1     -10.582  -0.459   4.542  1.00  0.00           H  
HETATM  118  H56 UNL     1     -14.864  -0.593   4.479  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6   72   73
CONECT    6    7   74   75
CONECT    7    8   76   77
CONECT    8    9   78   79
CONECT    9   10   80   81
CONECT   10   11   11   12
CONECT   12   13   82   83
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   84   85
CONECT   17   18   86   87
CONECT   18   19   88
CONECT   19   20   20   21
CONECT   21   22   89   90
CONECT   22   23   91   92
CONECT   23   24   93
CONECT   24   25   25   26
CONECT   26   27   28   94
CONECT   27   95
CONECT   28   29   30   31
CONECT   29   96   97   98
CONECT   30   99  100  101
CONECT   31   32  102  103
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35  104
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  105
CONECT   40   41
CONECT   41   42  106  107
CONECT   42   43   57  108
CONECT   43   44
CONECT   44   45   55  109
CONECT   45   46   54
CONECT   46   47   47  110
CONECT   47   48
CONECT   48   49   49   54
CONECT   49   50   51
CONECT   50  111  112
CONECT   51   52   52
CONECT   52   53  113
CONECT   53   54   54
CONECT   55   56   57  114
CONECT   56  115
CONECT   57   58  116
CONECT   58   59
CONECT   59   60   60   61   62
CONECT   61  117
CONECT   62  118
END

HMDB0003937
     RDKit          3D
3-Oxododecanoyl-CoA
118120  0  0  0  0  0  0  0  0999 V2000
   18.0948   -0.4771    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9761   -0.7038    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7802    0.5618   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6135    0.3084   -1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4561    1.5726   -2.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4989    1.6597   -3.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0552    1.4050   -3.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6737    0.0239   -3.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1992   -0.2182   -2.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629    0.5317   -1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1929    1.4773   -1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3415    0.0786   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5986   -1.0456   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8183   -1.3462   -0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771   -1.9796    0.7202 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923   -1.3942    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829   -0.1213    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875    0.2947    1.4848 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -0.5880    2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788   -1.6815    2.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -0.1418    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -1.1523    2.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.6645    2.5604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -0.3362    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -0.4875    0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    0.1715    1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    0.5896   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -0.9591    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -1.9529    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -1.6765    2.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   -0.3269    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846    0.3271    0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6481    0.9976    0.3858 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5499    2.4858    0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5600    0.2674   -0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3019    0.6886    1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5477   -0.4505    1.8187 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3368   -1.3573    3.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4419   -1.4171    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0637    0.2263    1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6680    0.4887    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0543    1.1154    0.9679 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5923    1.3510   -0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8512    0.7740   -0.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.2693    0.4534   -1.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5727   -0.0914   -2.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3631   -0.2125   -3.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5942    0.2612   -3.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7574    0.3779   -4.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8551   -0.0486   -5.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8255    0.9143   -3.5777 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7775    1.3281   -2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6366    1.2085   -1.5987 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5082    0.6800   -2.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7224   -0.4658    0.5415 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.9671   -0.9218    0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8855    0.0878    1.6794 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.8121    0.6518    2.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7353   -0.0674    4.0975 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.8823    0.9230    5.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3298   -0.9941    4.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0468   -1.1292    4.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9478    0.0775    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7386    0.1007    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4724   -1.4371    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
3-Oxododecanoyl-coenzyme A	HMDB
3-Oxolauroyl-CoA	HMDB

Molecular Formula

C₃₃H₅₆N₇O₁₈P₃S

Average Mass

963.82

Monoisotopic Mass

963.261538249

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-[(3-oxododecanoyl)sulfanyl]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-[(3-oxododecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

78303-19-2

SMILES

CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26-,27-,28?,32-/m1/s1

InChI Key

HQANBZHVWIDNQZ-IIZVUBDFSA-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
1,3-dicarbonyl compound
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Ketone
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
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

Fatty acyl CoAs (C05263 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.82 g/L	ALOGPS
logP	0.98	ALOGPS
logP	-2.9	ChemAxon
logS	-2.5	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	30	ChemAxon
Refractivity	218.94 m³·mol⁻¹	ChemAxon
Polarizability	89.72 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1911101102-28c1a77e39e689b9d6ec	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0920300000-fe0fcd490fad648c21fd	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900001000-b14c48fd7f94587c46c5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02cs-2921121203-f382e032b417ee8f5e34	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2910100001-796e51294930a7b17077	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900000000-cd1cef9797873819f254	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-0000000009-9e0d753ed4e9cdf2ccd2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ta-0000100169-558f24771bf9d4460e24	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0002900000-99e2a0a8c5a0c89bda61	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000000009-0903d17cf8900802a974	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fu-4100201219-5158c1816903dcb83f16	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00mw-8205511829-87bcdd149e37f6683ffb	2021-09-22	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191707	3-ketoacyl-CoA thiolase, mitochondrial	Enzyme	P42765	Homo sapiens
MMDBp0191719	3-ketoacyl-CoA thiolase, peroxisomal	Enzyme	P09110	Homo sapiens
MMDBp0191722	Trifunctional enzyme subunit beta, mitochondrial	Enzyme	P55084	Homo sapiens
MMDBp0192046	3-hydroxyacyl-CoA dehydrogenase type-2	Unknown	Q99714	Homo sapiens
MMDBp0192047	Peroxisomal bifunctional enzyme	Unknown	Q08426	Homo sapiens
MMDBp0192048	Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial	Unknown	Q16836	Homo sapiens
MMDBp0192056	Trifunctional enzyme subunit alpha, mitochondrial	Unknown	P40939	Homo sapiens
MMDBp0192134	Peroxisomal multifunctional enzyme type 2	Unknown	P51659	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000154	3-Oxododecanoyl-CoA	Decanoyl-CoA (N-C10:0CoA)	acetyl-CoA acyltransferase 1	VMH	1679347
MMDBr0002679	(S)-3-Hydroxydodecanoyl-CoA	3-Oxododecanoyl-CoA	enoyl-CoA, hydratase/3-hydroxyacyl CoA dehydrogenase	VMH	10231530 10329704 1550553 1651711 7150615 8188243 8687463 9553139
MMDBr0002680	(S)-3-Hydroxydodecanoyl-CoA	3-Oxododecanoyl-CoA	enoyl-CoA, hydratase/3-hydroxyacyl CoA dehydrogenase	VMH	10231530 10329704 1550553 1651711 7150615 8188243 8687463 9553139
MMDBr0002681	Decanoyl-CoA (N-C10:0CoA)	3-Oxododecanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	1121274 1679347 3194209 6378901 8241273
MMDBr0007235	Decanoyl-CoA (N-C10:0CoA)	3-Oxododecanoyl-CoA	Not Available	VMH	30371894
MMDBr0007857	3-Oxododecanoyl-CoA	(S)-3-Hydroxydodecanoyl-CoA	Not Available	VMH	30371894

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	136	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	275	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Actinobacteria	66	Human feces; Human ; Human supragingival plaque	Metabolic reconstruction
Bacteria	Bacteroidetes	14	Human feces; Human ; Human stool	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0003937

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023256

KNApSAcK ID

Not Available

Chemspider ID

389502

KEGG Compound ID

C05263

BioCyc ID

Not Available

BiGG ID

45453

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440604

PDB ID

Not Available

ChEBI ID

27868

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for 3-Oxododecanoyl-CoA (MMDBc0029738)

MOL for #<Metabolite:0x00005634bce84d78>

3D MOL for #<Metabolite:0x00005634bce84d78>

3D SDF for #<Metabolite:0x00005634bce84d78>

3D-SDF for #<Metabolite:0x00005634bce84d78>

PDB for #<Metabolite:0x00005634bce84d78>

3D PDB for #<Metabolite:0x00005634bce84d78>

SMILES for #<Metabolite:0x00005634bce84d78>

INCHI for #<Metabolite:0x00005634bce84d78>

Structure for #<Metabolite:0x00005634bce84d78>

3D Structure for #<Metabolite:0x00005634bce84d78>