Showing metabocard for trans-dodec-2-enoyl-CoA (MMDBc0032993)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:30:19 UTC
Update Date2024-04-20 06:11:26 UTC
Metabolite IDMMDBc0032993
Metabolite Identification
Common Nametrans-dodec-2-enoyl-CoA
Descriptiontrans-Dodec-2-enoyl-CoA is a coenzyme A derivative of trans-dodec-2-enoate. Fatty acids must be activated with CoA before any chemical modification can be applied. Also fatty acid metabolic intermediates will also exists as CoA derivatives until the CoA is enzymatically cleaved. The fatty acid group is linked to the terminal thoil moiety of CoA.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f5abd248988>


  Mrv1652308111919382D          

 61 63  0  0  1  0            999 V2000
   15.7725  -19.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1051  -18.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5175  -19.8384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4376  -19.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6926  -19.8384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0025  -20.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0268  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5978  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2446  -19.3822    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.6530  -18.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2076  -21.3309    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.2076  -22.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1703  -19.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8847  -20.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4841  -23.0948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
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 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
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 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 30 24  1  0  0  0  0
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 51 53  1  0  0  0  0
 49 52  1  0  0  0  0
 52 51  2  0  0  0  0
 60 61  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f5abd248988>

HMDB0304089
     RDKit          3D
2-trans-dodecenoyl-CoA
117119  0  0  0  0  0  0  0  0999 V2000
   17.1138   -0.0020    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8093   -0.1922   -0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7279   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    0.4598   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0060   -0.9544   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7369   -1.2956   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5827   -0.4198   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3418   -0.8402    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1570    0.0010   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9280   -0.5070    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    0.2556    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882   -0.1213    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405    0.8657    2.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -1.5893    2.1637 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505   -2.7529    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -2.1747   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -1.8086   -0.4870 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -1.4865   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -0.6348    0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -2.1189   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -1.1932   -2.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -0.0158   -2.2409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    0.1434   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -0.8370   -1.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    1.5094   -1.3781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5681    2.4207   -1.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    1.9981   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    1.9906    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    3.4836   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    1.3005    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536    1.8560    1.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491    1.2017    2.5718 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0703    0.7730    3.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1579   -0.2492    1.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9043    4.5884    2.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    3.5936    0.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7545    2.5935    0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8377    1.2293    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0514    0.7555    0.0473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1892   -0.6136    0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4869   -0.8155   -0.3864 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9530   -2.1448   -0.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2517   -3.2048    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0938   -4.2347    0.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3429   -3.8590    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5312   -4.5515    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6507   -5.8963    0.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6479   -3.8591   -0.1426 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5306   -2.5631   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3618   -1.8975   -0.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2547   -2.5393   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3347    0.2499    0.2525 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.3153    0.6559   -0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3334    1.3956    0.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6225    2.4422   -0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9362    3.9028    0.3466 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.0592    4.5727   -0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3472    3.7863    1.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6196    4.9711    0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1399   -0.4031    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4257   -0.6169    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0879    1.0794    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5899   -1.2608   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7620    0.0395   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0394    1.7862   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5838    0.5358   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6761    1.1963   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7490    0.6003    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7714   -1.6916   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8937   -1.1986   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8858   -1.1860    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5001   -2.3583   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7942    0.6551   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3913   -0.6303   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041   -1.9052    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5014   -0.7809    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055    1.0363    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9511   -0.0257   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6267   -1.5160    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    1.3102    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368   -3.2317    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -3.6840    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191   -1.3106   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357   -2.9464   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -0.9982    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -2.5882   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -2.9388   -2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -0.9677   -3.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -1.7487   -3.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    0.9134   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    1.5385   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361    2.4337   -2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    1.4233    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    3.0433    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219    1.6109    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    3.9880   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    3.6203   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    3.8575    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56115  1  1
 60116  1  0
 61117  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f5abd248988>


  Mrv1652308111919382D          

 61 63  0  0  1  0            999 V2000
   15.7725  -19.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1051  -18.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5175  -19.8384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4376  -19.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6926  -19.8384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0025  -20.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0268  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123  -23.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834  -23.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407  -21.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978  -22.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407  -21.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6530  -18.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2076  -22.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8927  -18.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1703  -20.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7132  -18.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5992  -19.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5992  -20.1758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1986  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1986  -24.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9130  -23.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0575  -23.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
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 16 21  1  0  0  0  0
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 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
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 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
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 46 45  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 53 54  1  0  0  0  0
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 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032993

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](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=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28+,32-/m1/s1

> <INCHI_KEY>
IRFYVBULXZMEDE-DEEZISNZSA-N

> <FORMULA>
C33H56N7O17P3S

> <MOLECULAR_WEIGHT>
947.821

> <EXACT_MASS>
947.266623627

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
90.6507463185408

> <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)-2-({[({[(3R)-3-{[2-({2-[(2E)-dodec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
-0.9488084581479599

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398224

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
219.33720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-dodec-2-enoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f5abd248988>

HMDB0304089
     RDKit          3D
2-trans-dodecenoyl-CoA
117119  0  0  0  0  0  0  0  0999 V2000
   17.1138   -0.0020    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8093   -0.1922   -0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7279   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    0.4598   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0060   -0.9544   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7369   -1.2956   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5827   -0.4198   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3418   -0.8402    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1570    0.0010   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9280   -0.5070    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    0.2556    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882   -0.1213    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405    0.8657    2.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -1.5893    2.1637 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505   -2.7529    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -2.1747   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -1.8086   -0.4870 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -1.4865   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -0.6348    0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -2.1189   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -1.1932   -2.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -0.0158   -2.2409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    0.1434   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -0.8370   -1.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    1.5094   -1.3781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5681    2.4207   -1.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    1.9981   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    1.9906    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    3.4836   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    1.3005    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536    1.8560    1.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491    1.2017    2.5718 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0703    0.7730    3.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1579   -0.2492    1.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576    2.2922    2.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4089    3.2135    1.5847 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9043    4.5884    2.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    3.5936    0.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7545    2.5935    0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8377    1.2293    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0514    0.7555    0.0473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1892   -0.6136    0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4869   -0.8155   -0.3864 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9530   -2.1448   -0.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2517   -3.2048    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0938   -4.2347    0.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3429   -3.8590    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5312   -4.5515    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6507   -5.8963    0.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6479   -3.8591   -0.1426 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5306   -2.5631   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3618   -1.8975   -0.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2547   -2.5393   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3347    0.2499    0.2525 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.3153    0.6559   -0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3334    1.3956    0.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6225    2.4422   -0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9362    3.9028    0.3466 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.0592    4.5727   -0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3472    3.7863    1.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6196    4.9711    0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1399   -0.4031    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4257   -0.6169    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0879    1.0794    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5899   -1.2608   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7620    0.0395   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0394    1.7862   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5838    0.5358   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6761    1.1963   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7490    0.6003    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7714   -1.6916   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8937   -1.1986   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8858   -1.1860    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5001   -2.3583   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7942    0.6551   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3913   -0.6303   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041   -1.9052    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5014   -0.7809    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055    1.0363    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9511   -0.0257   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6267   -1.5160    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    1.3102    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368   -3.2317    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -3.6840    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191   -1.3106   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357   -2.9464   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -0.9982    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -2.5882   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -2.9388   -2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -0.9677   -3.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -1.7487   -3.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    0.9134   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    1.5385   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361    2.4337   -2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    1.4233    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    3.0433    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219    1.6109    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    3.9880   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    3.6203   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    3.8575    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    1.3248   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389    0.1967    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681   -1.0113    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703    4.4770    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8141    0.7795    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9594    0.8291    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8549    1.0172   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4274   -0.6555   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1843   -3.1903    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8239   -6.4214    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5673   -6.3832    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4334   -2.0299   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8133   -0.0628    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9770    0.6555   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3149    1.6858    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7927    2.9205    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5772    5.3307   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 12 14  1  0
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 32 33  2  0
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 32 35  1  0
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 56115  1  1
 60116  1  0
 61117  1  0
M  END
Download

PDB for #<Metabolite:0x00007f5abd248988>

HEADER    PROTEIN                                 11-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-AUG-19         0                                  
HETATM    1  C   UNK     0      29.442 -35.567   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      28.196 -34.662   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      28.966 -37.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.950 -35.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.426 -37.032   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      29.871 -38.278   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.850 -43.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.237 -43.880   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      15.516 -43.880   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.183 -43.110   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.849 -43.880   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.569 -40.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.183 -41.570   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      15.569 -39.260   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      12.902 -39.260   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.236 -38.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.903 -36.950   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.799 -34.847   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.569 -36.180   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.339 -34.847   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.236 -36.950   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.902 -36.180   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.237 -36.180   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      21.317 -36.180   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      24.397 -36.180   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      19.777 -34.640   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      19.777 -37.720   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      22.857 -34.640   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      22.857 -37.720   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      19.777 -36.180   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      22.857 -36.180   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      25.486 -35.091   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      26.521 -38.278   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      24.981 -39.818   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      28.061 -39.818   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      26.521 -39.818   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      26.521 -41.358   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      30.906 -35.091   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      32.051 -36.122   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.533 -33.684   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.385 -35.352   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      32.051 -37.662   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      33.065 -33.845   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      34.719 -36.121   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.385 -38.431   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      34.719 -37.661   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      36.052 -35.351   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      19.570 -43.110   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      20.904 -43.880   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.904 -45.420   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      23.571 -43.880   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.238 -43.110   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.905 -43.110   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.238 -43.880   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.572 -43.110   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.906 -43.880   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.239 -43.110   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      31.573 -43.880   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.906 -43.110   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      34.240 -43.880   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      35.574 -43.110   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49                                                            
CONECT   51   53   52                                                       
CONECT   52   49   51                                                       
CONECT   53   54   51                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END
Download

3D PDB for #<Metabolite:0x00007f5abd248988>

COMPND    HMDB0304089
HETATM    1  C1  UNL     1      17.114  -0.002   0.620  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.809  -0.192  -0.864  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.728   0.728  -1.343  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.460   0.460  -0.564  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.006  -0.954  -0.752  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.737  -1.296  -0.018  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.583  -0.420  -0.470  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.342  -0.840   0.278  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.157   0.001  -0.118  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.928  -0.507   0.616  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.249   0.256   1.429  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.088  -0.121   2.153  1.00  0.00           C  
HETATM   13  O1  UNL     1       5.640   0.866   2.953  1.00  0.00           O  
HETATM   14  S1  UNL     1       5.180  -1.589   2.164  1.00  0.00           S  
HETATM   15  C13 UNL     1       5.451  -2.753   0.875  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.021  -2.175  -0.440  1.00  0.00           C  
HETATM   17  N1  UNL     1       3.599  -1.809  -0.487  1.00  0.00           N  
HETATM   18  C15 UNL     1       2.348  -1.486  -0.528  1.00  0.00           C  
HETATM   19  O2  UNL     1       1.721  -0.635   0.216  1.00  0.00           O  
HETATM   20  C16 UNL     1       1.382  -2.119  -1.550  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.916  -1.193  -2.572  1.00  0.00           C  
HETATM   22  N2  UNL     1       0.254  -0.016  -2.241  1.00  0.00           N  
HETATM   23  C18 UNL     1      -0.966   0.143  -1.538  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.591  -0.837  -1.081  1.00  0.00           O  
HETATM   25  C19 UNL     1      -1.479   1.509  -1.378  1.00  0.00           C  
HETATM   26  O4  UNL     1      -0.568   2.421  -1.940  1.00  0.00           O  
HETATM   27  C20 UNL     1      -1.846   1.998  -0.040  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.722   1.991   0.975  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.224   3.484  -0.221  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.076   1.301   0.530  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.354   1.856   1.754  1.00  0.00           O  
HETATM   32  P1  UNL     1      -4.649   1.202   2.572  1.00  0.00           P  
HETATM   33  O6  UNL     1      -4.070   0.773   3.955  1.00  0.00           O  
HETATM   34  O7  UNL     1      -5.158  -0.249   1.860  1.00  0.00           O  
HETATM   35  O8  UNL     1      -5.858   2.292   2.830  1.00  0.00           O  
HETATM   36  P2  UNL     1      -6.409   3.214   1.585  1.00  0.00           P  
HETATM   37  O9  UNL     1      -6.904   4.588   2.124  1.00  0.00           O  
HETATM   38  O10 UNL     1      -5.273   3.594   0.401  1.00  0.00           O  
HETATM   39  O11 UNL     1      -7.755   2.594   0.771  1.00  0.00           O  
HETATM   40  C24 UNL     1      -7.838   1.229   0.822  1.00  0.00           C  
HETATM   41  C25 UNL     1      -9.051   0.756   0.047  1.00  0.00           C  
HETATM   42  O12 UNL     1      -9.189  -0.614   0.102  1.00  0.00           O  
HETATM   43  C26 UNL     1     -10.487  -0.816  -0.386  1.00  0.00           C  
HETATM   44  N3  UNL     1     -10.953  -2.145  -0.070  1.00  0.00           N  
HETATM   45  C27 UNL     1     -10.252  -3.205   0.354  1.00  0.00           C  
HETATM   46  N4  UNL     1     -11.094  -4.235   0.530  1.00  0.00           N  
HETATM   47  C28 UNL     1     -12.343  -3.859   0.224  1.00  0.00           C  
HETATM   48  C29 UNL     1     -13.531  -4.552   0.241  1.00  0.00           C  
HETATM   49  N5  UNL     1     -13.651  -5.896   0.629  1.00  0.00           N  
HETATM   50  N6  UNL     1     -14.648  -3.859  -0.143  1.00  0.00           N  
HETATM   51  C30 UNL     1     -14.531  -2.563  -0.510  1.00  0.00           C  
HETATM   52  N7  UNL     1     -13.362  -1.897  -0.522  1.00  0.00           N  
HETATM   53  C31 UNL     1     -12.255  -2.539  -0.156  1.00  0.00           C  
HETATM   54  C32 UNL     1     -11.335   0.250   0.253  1.00  0.00           C  
HETATM   55  O13 UNL     1     -12.315   0.656  -0.663  1.00  0.00           O  
HETATM   56  C33 UNL     1     -10.333   1.396   0.479  1.00  0.00           C  
HETATM   57  O14 UNL     1     -10.622   2.442  -0.401  1.00  0.00           O  
HETATM   58  P3  UNL     1     -10.936   3.903   0.347  1.00  0.00           P  
HETATM   59  O15 UNL     1     -12.059   4.573  -0.458  1.00  0.00           O  
HETATM   60  O16 UNL     1     -11.347   3.786   1.964  1.00  0.00           O  
HETATM   61  O17 UNL     1      -9.620   4.971   0.233  1.00  0.00           O  
HETATM   62  H1  UNL     1      18.140  -0.403   0.791  1.00  0.00           H  
HETATM   63  H2  UNL     1      16.426  -0.617   1.248  1.00  0.00           H  
HETATM   64  H3  UNL     1      17.088   1.079   0.886  1.00  0.00           H  
HETATM   65  H4  UNL     1      16.590  -1.261  -1.066  1.00  0.00           H  
HETATM   66  H5  UNL     1      17.762   0.040  -1.397  1.00  0.00           H  
HETATM   67  H6  UNL     1      16.039   1.786  -1.167  1.00  0.00           H  
HETATM   68  H7  UNL     1      15.584   0.536  -2.432  1.00  0.00           H  
HETATM   69  H8  UNL     1      13.676   1.196  -0.765  1.00  0.00           H  
HETATM   70  H9  UNL     1      14.749   0.600   0.532  1.00  0.00           H  
HETATM   71  H10 UNL     1      14.771  -1.692  -0.359  1.00  0.00           H  
HETATM   72  H11 UNL     1      13.894  -1.199  -1.819  1.00  0.00           H  
HETATM   73  H12 UNL     1      12.886  -1.186   1.078  1.00  0.00           H  
HETATM   74  H13 UNL     1      12.500  -2.358  -0.219  1.00  0.00           H  
HETATM   75  H14 UNL     1      11.794   0.655  -0.422  1.00  0.00           H  
HETATM   76  H15 UNL     1      11.391  -0.630  -1.561  1.00  0.00           H  
HETATM   77  H16 UNL     1      10.104  -1.905   0.056  1.00  0.00           H  
HETATM   78  H17 UNL     1      10.501  -0.781   1.388  1.00  0.00           H  
HETATM   79  H18 UNL     1       9.305   1.036   0.204  1.00  0.00           H  
HETATM   80  H19 UNL     1       8.951  -0.026  -1.192  1.00  0.00           H  
HETATM   81  H20 UNL     1       7.627  -1.516   0.467  1.00  0.00           H  
HETATM   82  H21 UNL     1       7.651   1.310   1.550  1.00  0.00           H  
HETATM   83  H22 UNL     1       6.437  -3.232   0.884  1.00  0.00           H  
HETATM   84  H23 UNL     1       4.761  -3.684   1.042  1.00  0.00           H  
HETATM   85  H24 UNL     1       5.619  -1.311  -0.722  1.00  0.00           H  
HETATM   86  H25 UNL     1       5.236  -2.946  -1.237  1.00  0.00           H  
HETATM   87  H26 UNL     1       3.833  -0.998   0.602  1.00  0.00           H  
HETATM   88  H27 UNL     1       0.546  -2.588  -1.009  1.00  0.00           H  
HETATM   89  H28 UNL     1       1.950  -2.939  -2.023  1.00  0.00           H  
HETATM   90  H29 UNL     1       1.755  -0.968  -3.339  1.00  0.00           H  
HETATM   91  H30 UNL     1       0.193  -1.749  -3.306  1.00  0.00           H  
HETATM   92  H31 UNL     1       0.736   0.913  -2.560  1.00  0.00           H  
HETATM   93  H32 UNL     1      -2.429   1.539  -2.017  1.00  0.00           H  
HETATM   94  H33 UNL     1      -0.736   2.434  -2.919  1.00  0.00           H  
HETATM   95  H34 UNL     1       0.152   1.423   0.613  1.00  0.00           H  
HETATM   96  H35 UNL     1      -0.367   3.043   1.155  1.00  0.00           H  
HETATM   97  H36 UNL     1      -1.022   1.611   1.971  1.00  0.00           H  
HETATM   98  H37 UNL     1      -1.277   3.988  -0.509  1.00  0.00           H  
HETATM   99  H38 UNL     1      -2.971   3.620  -1.018  1.00  0.00           H  
HETATM  100  H39 UNL     1      -2.561   3.857   0.759  1.00  0.00           H  
HETATM  101  H40 UNL     1      -3.925   1.325  -0.174  1.00  0.00           H  
HETATM  102  H41 UNL     1      -2.839   0.197   0.624  1.00  0.00           H  
HETATM  103  H42 UNL     1      -5.168  -1.011   2.485  1.00  0.00           H  
HETATM  104  H43 UNL     1      -4.870   4.477   0.563  1.00  0.00           H  
HETATM  105  H44 UNL     1      -7.814   0.779   1.811  1.00  0.00           H  
HETATM  106  H45 UNL     1      -6.959   0.829   0.225  1.00  0.00           H  
HETATM  107  H46 UNL     1      -8.855   1.017  -1.025  1.00  0.00           H  
HETATM  108  H47 UNL     1     -10.427  -0.656  -1.484  1.00  0.00           H  
HETATM  109  H48 UNL     1      -9.184  -3.190   0.513  1.00  0.00           H  
HETATM  110  H49 UNL     1     -12.824  -6.421   0.969  1.00  0.00           H  
HETATM  111  H50 UNL     1     -14.567  -6.383   0.581  1.00  0.00           H  
HETATM  112  H51 UNL     1     -15.433  -2.030  -0.819  1.00  0.00           H  
HETATM  113  H52 UNL     1     -11.813  -0.063   1.192  1.00  0.00           H  
HETATM  114  H53 UNL     1     -11.977   0.656  -1.605  1.00  0.00           H  
HETATM  115  H54 UNL     1     -10.315   1.686   1.530  1.00  0.00           H  
HETATM  116  H55 UNL     1     -11.793   2.920   2.117  1.00  0.00           H  
HETATM  117  H56 UNL     1      -9.577   5.331  -0.709  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8   75   76
CONECT    8    9   77   78
CONECT    9   10   79   80
CONECT   10   11   11   81
CONECT   11   12   82
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87
CONECT   18   19   19   20
CONECT   20   21   88   89
CONECT   21   22   90   91
CONECT   22   23   92
CONECT   23   24   24   25
CONECT   25   26   27   93
CONECT   26   94
CONECT   27   28   29   30
CONECT   28   95   96   97
CONECT   29   98   99  100
CONECT   30   31  101  102
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34  103
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  104
CONECT   39   40
CONECT   40   41  105  106
CONECT   41   42   56  107
CONECT   42   43
CONECT   43   44   54  108
CONECT   44   45   53
CONECT   45   46   46  109
CONECT   46   47
CONECT   47   48   48   53
CONECT   48   49   50
CONECT   49  110  111
CONECT   50   51   51
CONECT   51   52  112
CONECT   52   53   53
CONECT   54   55   56  113
CONECT   55  114
CONECT   56   57  115
CONECT   57   58
CONECT   58   59   59   60   61
CONECT   60  116
CONECT   61  117
END
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SMILES for #<Metabolite:0x00007f5abd248988>

CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](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=C1N=CN=C2N
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INCHI for #<Metabolite:0x00007f5abd248988>

InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28+,32-/m1/s1
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Synonyms
ValueSource
(2E)-Dodec-2-enoyl-CoAChEBI
2-trans-Dodecenoyl-CoAChEBI
(2E)-Dodecenoyl-CoAChEBI, KEGG
Molecular FormulaC33H56N7O17P3S
Average Mass947.821
Monoisotopic Mass947.266623627
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(2E)-dodec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional Nametrans-dodec-2-enoyl-coa
CAS Registry Number1066-12-2
SMILES
CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](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=C1N=CN=C2N
InChI Identifier
InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28+,32-/m1/s1
InChI KeyIRFYVBULXZMEDE-DEEZISNZSA-N