Showing metabocard for 3-Oxododecanoyl-CoA (MMDBc0029738)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:39:37 UTC
Update Date2022-08-31 17:16:25 UTC
Metabolite IDMMDBc0029738
Metabolite Identification
Common Name3-Oxododecanoyl-CoA
Description3-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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92535f4848>


  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
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   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
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   19.6855  -12.9181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9826  -13.6097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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
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   17.5110  -12.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
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 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
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 13 41  1  0  0  0  0
 16 40  1  0  0  0  0
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 22 62  2  0  0  0  0
 33 23  1  1  0  0  0
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 59 62  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f92535f4848>

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
   -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
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  -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
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  -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
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   -1.3963   -2.3050    2.8894 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
Download

3D SDF for #<Metabolite:0x00007f92535f4848>


  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
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    7.9399  -16.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7302  -16.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6855  -12.9181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6682  -13.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   23.1966  -12.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
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  4 13  1  0  0  0  0
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  4 18  2  0  0  0  0
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 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
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 22 62  2  0  0  0  0
 33 23  1  1  0  0  0
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 60 61  1  0  0  0  0
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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f92535f4848>

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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  -11.0543    1.1154    0.9679 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -12.5727   -0.0914   -2.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7719    0.1167   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    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
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   -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
   -4.5864   -1.1408    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    0.3168    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131    0.7090   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6016   -1.9427    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0469    1.2437    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1190   -1.2625    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.8637   -0.5929    4.4794 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
Download

PDB for #<Metabolite:0x00007f92535f4848>

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
Download

3D PDB for #<Metabolite:0x00007f92535f4848>

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
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SMILES for #<Metabolite:0x00007f92535f4848>

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
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INCHI for #<Metabolite:0x00007f92535f4848>

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
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Synonyms
ValueSource
3-Oxododecanoyl-coenzyme AHMDB
3-Oxolauroyl-CoAHMDB
Molecular FormulaC33H56N7O18P3S
Average Mass963.82
Monoisotopic Mass963.261538249
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 Number78303-19-2
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 KeyHQANBZHVWIDNQZ-IIZVUBDFSA-N