Showing metabocard for 3-Oxooctanoyl-CoA (MMDBc0029742)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:39:47 UTC
Update Date2022-08-31 17:16:32 UTC
Metabolite IDMMDBc0029742
Metabolite Identification
Common Name3-Oxooctanoyl-CoA
Description3-Oxooctanoyl-CoA is the substrate of the acetyl-CoA C-acyltransferase/oxoacyl-CoA thiolase A (EC 2.3.1.16, SCP2/3-oxoacyl-CoA thiolase).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be1d8b0d8>


  Mrv0541 02231219492D          

 58 60  0  0  1  0            999 V2000
   30.9950  -11.8817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7178  -11.5504    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2922  -12.5731    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.7135  -12.4263    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.2010  -14.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1647  -12.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1072  -13.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6238  -13.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2709  -10.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1056  -10.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9604  -12.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3299  -12.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4667  -12.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7759  -13.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8084  -11.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7260  -13.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0504  -11.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3766  -13.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2246  -11.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0674  -11.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2543  -12.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8330  -13.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1597  -15.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1597  -16.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6645  -14.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9500  -16.1431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6645  -17.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0626  -12.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9053  -12.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4182  -12.9475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9322  -13.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2024  -13.2039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4159  -14.2825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8707  -12.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3790  -15.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6411  -15.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3790  -16.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8880  -12.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6645  -16.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6411  -12.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2249  -11.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9500  -15.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3094  -12.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7308  -12.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4839  -12.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1522  -12.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5736  -12.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5909  -11.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2592  -11.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8378  -11.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0123  -11.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3267  -12.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1695  -12.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4164  -11.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6806  -11.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7481  -12.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 54  1  0  0  0  0
  1 58  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 48  2  0  0  0  0
 21 55  2  0  0  0  0
 22 58  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
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 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
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 38 40  1  0  0  0  0
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 53 57  1  0  0  0  0
 55 56  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000560be1d8b0d8>

HMDB0003941
     RDKit          3D
3-Oxooctanoyl-CoA
106108  0  0  0  0  0  0  0  0999 V2000
    8.7083    3.2378   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8189    2.0748   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408    0.7915   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7028   -0.4004   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010   -0.4530   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236   -1.6638   -1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983   -1.8765   -1.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793   -2.6432   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -3.7916   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -3.8061   -0.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -5.1837    0.7780 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165   -5.0616    1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597   -4.3337    3.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -3.0269    3.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612   -2.7429    2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333   -3.6689    2.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717   -1.3232    2.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -1.2766    2.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    0.0793    2.6824 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    0.8636    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    0.3128    0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    2.2324    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    2.6531    0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    2.3781    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    3.8633    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    2.2178    2.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    1.4904    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    1.6011   -0.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    0.5120   -1.6544 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6404    0.9621   -3.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -1.0423   -1.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146    0.6207   -0.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2016    1.5594   -1.7582 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8517    1.5920   -3.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    3.1188   -1.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301    0.8026   -1.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054   -0.4499   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9017   -1.2276   -2.1292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2911   -1.3770   -0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6500   -1.6841   -0.8315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3391   -1.3383    0.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7480   -2.1657    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3562   -1.4518    2.3637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3455   -0.1619    2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8116    0.9818    2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4712    0.9766    3.8954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6252    2.1499    2.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0070    2.2309    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5590    1.1027    0.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7014   -0.0985    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2300   -0.9703   -2.0111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8405   -1.8594   -2.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0129   -0.3539   -2.6721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1175   -0.4366   -4.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9146    1.1103   -4.6972 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.8593    1.3689   -5.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3032    1.3111   -5.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2057    2.3094   -3.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6413    3.2223   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1974    4.2076   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498    3.1590   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6577    2.1800   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431    2.1306   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952    0.7761   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5131    0.7570   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3188   -1.3029   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571   -0.3620   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.5506   -2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    0.4604   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586   -2.1168    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   -3.0066   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1011   -4.6567    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325   -6.1084    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1804   -4.3365    3.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127   -4.9550    3.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890   -2.1990    3.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -0.7972    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -0.7906    3.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -1.9136    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -1.8080    3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    0.3790    3.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.9288    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425    1.8959   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720    4.0423   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    4.4320    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    4.0733    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    2.5059    3.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    1.1930    2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    2.9587    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.4129    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509    1.6281    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -1.7114   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295    3.1089   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508   -0.4039   -3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -0.9673   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8341   -2.1863   -2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7513   -2.7827   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6021   -3.2497    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1918    0.2776    4.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2311    1.6439    4.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8874    3.2008    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9833   -0.2121   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1197   -1.3834   -3.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293    0.6774   -2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1717    2.2602   -5.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422    2.6536   -3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53104  1  6
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 58106  1  0
M  END
Download

3D SDF for #<Metabolite:0x0000560be1d8b0d8>


  Mrv0541 02231219492D          

 58 60  0  0  1  0            999 V2000
   30.9950  -11.8817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7178  -11.5504    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2922  -12.5731    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.7135  -12.4263    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.2010  -14.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1647  -12.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1072  -13.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6238  -13.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2709  -10.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1056  -10.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9604  -12.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3299  -12.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4667  -12.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7759  -13.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8084  -11.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7260  -13.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0504  -11.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3766  -13.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2246  -11.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0674  -11.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2543  -12.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8330  -13.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1597  -15.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1597  -16.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6645  -14.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9500  -16.1431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0626  -12.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9053  -12.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4182  -12.9475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9322  -13.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2024  -13.2039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4159  -14.2825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8707  -12.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3790  -15.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6411  -15.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3790  -16.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8880  -12.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6645  -16.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6411  -12.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1349  -12.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2249  -11.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5511  -13.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9500  -15.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3094  -12.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7308  -12.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4839  -12.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1522  -12.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5736  -12.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5909  -11.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2592  -11.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.4164  -11.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6806  -11.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7481  -12.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 54  1  0  0  0  0
  1 58  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 48  2  0  0  0  0
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 22 58  2  0  0  0  0
 33 23  1  1  0  0  0
 23 35  1  0  0  0  0
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 24 36  2  0  0  0  0
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 25 35  2  0  0  0  0
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 28 46  1  0  0  0  0
 29 48  1  0  0  0  0
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 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
 47 48  1  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
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 53 57  1  0  0  0  0
 55 56  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029742

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCC(=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/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24?,28-/m1/s1

> <INCHI_KEY>
WPIVBCGRGVNDDT-FFJUWABQSA-N

> <FORMULA>
C29H48N7O18P3S

> <MOLECULAR_WEIGHT>
907.714

> <EXACT_MASS>
907.198937993

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
81.87611910709667

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

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-4.719115062367991

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045157335401

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479623287816

> <JCHEM_PKA_STRONGEST_BASIC>
4.946041888100121

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
200.53310000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e+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-oxooctanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x0000560be1d8b0d8>

HMDB0003941
     RDKit          3D
3-Oxooctanoyl-CoA
106108  0  0  0  0  0  0  0  0999 V2000
    8.7083    3.2378   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8189    2.0748   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408    0.7915   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7028   -0.4004   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010   -0.4530   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236   -1.6638   -1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983   -1.8765   -1.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793   -2.6432   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -3.7916   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -3.8061   -0.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -5.1837    0.7780 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165   -5.0616    1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597   -4.3337    3.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -3.0269    3.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612   -2.7429    2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333   -3.6689    2.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717   -1.3232    2.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -1.2766    2.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    0.0793    2.6824 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    0.8636    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    0.3128    0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    2.2324    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    2.6531    0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    2.3781    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    3.8633    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    2.2178    2.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    1.4904    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    1.6011   -0.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    0.5120   -1.6544 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6404    0.9621   -3.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -1.0423   -1.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146    0.6207   -0.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2016    1.5594   -1.7582 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8517    1.5920   -3.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    3.1188   -1.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301    0.8026   -1.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054   -0.4499   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9017   -1.2276   -2.1292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2911   -1.3770   -0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6500   -1.6841   -0.8315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3391   -1.3383    0.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7480   -2.1657    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3562   -1.4518    2.3637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3455   -0.1619    2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8116    0.9818    2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4712    0.9766    3.8954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6252    2.1499    2.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0070    2.2309    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5590    1.1027    0.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7014   -0.0985    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2300   -0.9703   -2.0111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8405   -1.8594   -2.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0129   -0.3539   -2.6721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1175   -0.4366   -4.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9146    1.1103   -4.6972 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.8593    1.3689   -5.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3032    1.3111   -5.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2057    2.3094   -3.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6413    3.2223   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1974    4.2076   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498    3.1590   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6577    2.1800   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431    2.1306   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952    0.7761   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5131    0.7570   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3188   -1.3029   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571   -0.3620   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.5506   -2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    0.4604   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586   -2.1168    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   -3.0066   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1011   -4.6567    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325   -6.1084    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1804   -4.3365    3.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127   -4.9550    3.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890   -2.1990    3.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -0.7972    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -0.7906    3.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -1.9136    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -1.8080    3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    0.3790    3.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.9288    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425    1.8959   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720    4.0423   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    4.4320    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    4.0733    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    2.5059    3.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    1.1930    2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    2.9587    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.4129    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509    1.6281    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -1.7114   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295    3.1089   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508   -0.4039   -3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -0.9673   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8341   -2.1863   -2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7513   -2.7827   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6021   -3.2497    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1918    0.2776    4.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2311    1.6439    4.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8874    3.2008    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9833   -0.2121   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1197   -1.3834   -3.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293    0.6774   -2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1717    2.2602   -5.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422    2.6536   -3.1517 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 40 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 55 58  1  0
 53 38  1  0
 50 41  1  0
 50 44  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  2 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  4 67  1  0
  5 68  1  0
  5 69  1  0
  8 70  1  0
  8 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
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 14 76  1  0
 17 77  1  0
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 19 81  1  0
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 25 84  1  0
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 25 86  1  0
 26 87  1  0
 26 88  1  0
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 27 90  1  0
 27 91  1  0
 31 92  1  0
 35 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  6
 40 97  1  6
 42 98  1  0
 46 99  1  0
 46100  1  0
 48101  1  0
 51102  1  1
 52103  1  0
 53104  1  6
 57105  1  0
 58106  1  0
M  END
Download

PDB for #<Metabolite:0x0000560be1d8b0d8>

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      57.857 -22.179   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      33.073 -21.561   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      37.879 -23.470   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      40.532 -23.196   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      33.975 -26.187   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      32.041 -22.703   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      30.067 -25.410   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      36.631 -24.373   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      34.106 -20.418   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      31.930 -20.528   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      39.126 -22.567   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      34.216 -22.593   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      41.938 -23.824   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      38.782 -24.717   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      36.976 -22.222   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      46.155 -25.711   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      41.161 -21.790   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      39.903 -24.602   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      47.086 -21.744   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      52.392 -21.196   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      62.075 -24.066   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      59.422 -24.340   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      32.031 -28.125   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      32.031 -30.603   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      29.240 -27.824   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      27.907 -30.134   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      29.240 -32.444   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      48.650 -23.905   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      53.957 -23.356   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      32.514 -24.169   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.607 -25.413   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.978 -24.647   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.510 -26.661   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.225 -23.744   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.574 -28.594   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.930 -29.364   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.574 -30.134   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      44.591 -23.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.240 -30.904   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      45.997 -24.179   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      43.185 -22.922   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      45.220 -22.144   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      43.962 -24.956   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      27.907 -28.594   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      47.244 -23.276   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      49.897 -23.002   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      51.303 -23.631   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      52.551 -22.728   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      55.204 -22.453   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      64.570 -22.260   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      65.817 -21.357   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      63.164 -21.631   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      67.223 -21.985   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      56.610 -23.082   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      61.916 -22.534   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      60.511 -21.905   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      68.470 -21.082   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      59.263 -22.808   0.000  0.00  0.00           C+0
CONECT    1   54   58                                                       
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   48                                                            
CONECT   21   55                                                            
CONECT   22   58                                                            
CONECT   23   33   35   36                                                  
CONECT   24   36   37                                                       
CONECT   25   35   44                                                       
CONECT   26   39   44                                                       
CONECT   27   39                                                            
CONECT   28   45   46                                                       
CONECT   29   48   49                                                       
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   28   47                                                       
CONECT   47   46   48                                                       
CONECT   48   20   29   47                                                  
CONECT   49   29   54                                                       
CONECT   50   51   52                                                       
CONECT   51   50   53                                                       
CONECT   52   50   55                                                       
CONECT   53   51   57                                                       
CONECT   54    1   49                                                       
CONECT   55   21   52   56                                                  
CONECT   56   55   58                                                       
CONECT   57   53                                                            
CONECT   58    1   22   56                                                  
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END
Download

3D PDB for #<Metabolite:0x0000560be1d8b0d8>

COMPND    HMDB0003941
HETATM    1  C1  UNL     1       8.708   3.238  -1.586  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.819   2.075  -1.188  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.541   0.791  -1.498  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.703  -0.400  -1.120  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.401  -0.453  -1.837  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.624  -1.664  -1.448  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.498  -1.876  -1.861  1.00  0.00           O  
HETATM    8  C7  UNL     1       6.279  -2.643  -0.511  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.378  -3.792  -0.247  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.248  -3.806  -0.780  1.00  0.00           O  
HETATM   11  S1  UNL     1       5.758  -5.184   0.778  1.00  0.00           S  
HETATM   12  C9  UNL     1       7.217  -5.062   1.757  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.160  -4.334   3.044  1.00  0.00           C  
HETATM   14  N1  UNL     1       6.626  -3.027   3.003  1.00  0.00           N  
HETATM   15  C11 UNL     1       5.261  -2.743   2.812  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.433  -3.669   2.697  1.00  0.00           O  
HETATM   17  C12 UNL     1       4.772  -1.323   2.744  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.274  -1.277   2.766  1.00  0.00           C  
HETATM   19  N2  UNL     1       2.739   0.079   2.682  1.00  0.00           N  
HETATM   20  C14 UNL     1       2.981   0.864   1.546  1.00  0.00           C  
HETATM   21  O4  UNL     1       3.679   0.313   0.613  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.527   2.232   1.318  1.00  0.00           C  
HETATM   23  O5  UNL     1       2.996   2.653   0.042  1.00  0.00           O  
HETATM   24  C16 UNL     1       1.049   2.378   1.405  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.767   3.863   1.092  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.512   2.218   2.832  1.00  0.00           C  
HETATM   27  C19 UNL     1       0.239   1.490   0.539  1.00  0.00           C  
HETATM   28  O6  UNL     1       0.437   1.601  -0.818  1.00  0.00           O  
HETATM   29  P1  UNL     1      -0.592   0.512  -1.654  1.00  0.00           P  
HETATM   30  O7  UNL     1      -0.640   0.962  -3.091  1.00  0.00           O  
HETATM   31  O8  UNL     1       0.044  -1.042  -1.514  1.00  0.00           O  
HETATM   32  O9  UNL     1      -2.115   0.621  -0.911  1.00  0.00           O  
HETATM   33  P2  UNL     1      -3.202   1.559  -1.758  1.00  0.00           P  
HETATM   34  O10 UNL     1      -2.852   1.592  -3.225  1.00  0.00           O  
HETATM   35  O11 UNL     1      -3.340   3.119  -1.118  1.00  0.00           O  
HETATM   36  O12 UNL     1      -4.730   0.803  -1.628  1.00  0.00           O  
HETATM   37  C20 UNL     1      -4.605  -0.450  -2.187  1.00  0.00           C  
HETATM   38  C21 UNL     1      -5.902  -1.228  -2.129  1.00  0.00           C  
HETATM   39  O13 UNL     1      -6.291  -1.377  -0.796  1.00  0.00           O  
HETATM   40  C22 UNL     1      -7.650  -1.684  -0.832  1.00  0.00           C  
HETATM   41  N3  UNL     1      -8.339  -1.338   0.402  1.00  0.00           N  
HETATM   42  C23 UNL     1      -8.748  -2.166   1.379  1.00  0.00           C  
HETATM   43  N4  UNL     1      -9.356  -1.452   2.364  1.00  0.00           N  
HETATM   44  C24 UNL     1      -9.345  -0.162   2.032  1.00  0.00           C  
HETATM   45  C25 UNL     1      -9.812   0.982   2.643  1.00  0.00           C  
HETATM   46  N5  UNL     1     -10.471   0.977   3.895  1.00  0.00           N  
HETATM   47  N6  UNL     1      -9.625   2.150   2.007  1.00  0.00           N  
HETATM   48  C26 UNL     1      -9.007   2.231   0.812  1.00  0.00           C  
HETATM   49  N7  UNL     1      -8.559   1.103   0.232  1.00  0.00           N  
HETATM   50  C27 UNL     1      -8.701  -0.098   0.792  1.00  0.00           C  
HETATM   51  C28 UNL     1      -8.230  -0.970  -2.011  1.00  0.00           C  
HETATM   52  O14 UNL     1      -8.841  -1.859  -2.908  1.00  0.00           O  
HETATM   53  C29 UNL     1      -7.013  -0.354  -2.672  1.00  0.00           C  
HETATM   54  O15 UNL     1      -7.118  -0.437  -4.049  1.00  0.00           O  
HETATM   55  P3  UNL     1      -6.915   1.110  -4.697  1.00  0.00           P  
HETATM   56  O16 UNL     1      -7.859   1.369  -5.857  1.00  0.00           O  
HETATM   57  O17 UNL     1      -5.303   1.311  -5.232  1.00  0.00           O  
HETATM   58  O18 UNL     1      -7.206   2.309  -3.543  1.00  0.00           O  
HETATM   59  H1  UNL     1       9.641   3.222  -1.006  1.00  0.00           H  
HETATM   60  H2  UNL     1       8.197   4.208  -1.381  1.00  0.00           H  
HETATM   61  H3  UNL     1       8.850   3.159  -2.682  1.00  0.00           H  
HETATM   62  H4  UNL     1       7.658   2.180  -0.088  1.00  0.00           H  
HETATM   63  H5  UNL     1       6.843   2.131  -1.676  1.00  0.00           H  
HETATM   64  H6  UNL     1       8.795   0.776  -2.598  1.00  0.00           H  
HETATM   65  H7  UNL     1       9.513   0.757  -0.938  1.00  0.00           H  
HETATM   66  H8  UNL     1       8.319  -1.303  -1.355  1.00  0.00           H  
HETATM   67  H9  UNL     1       7.557  -0.362  -0.010  1.00  0.00           H  
HETATM   68  H10 UNL     1       6.612  -0.551  -2.939  1.00  0.00           H  
HETATM   69  H11 UNL     1       5.773   0.460  -1.696  1.00  0.00           H  
HETATM   70  H12 UNL     1       6.559  -2.117   0.402  1.00  0.00           H  
HETATM   71  H13 UNL     1       7.249  -3.007  -0.972  1.00  0.00           H  
HETATM   72  H14 UNL     1       8.101  -4.657   1.133  1.00  0.00           H  
HETATM   73  H15 UNL     1       7.633  -6.108   1.994  1.00  0.00           H  
HETATM   74  H16 UNL     1       8.180  -4.336   3.558  1.00  0.00           H  
HETATM   75  H17 UNL     1       6.513  -4.955   3.764  1.00  0.00           H  
HETATM   76  H18 UNL     1       7.289  -2.199   3.124  1.00  0.00           H  
HETATM   77  H19 UNL     1       5.244  -0.797   1.899  1.00  0.00           H  
HETATM   78  H20 UNL     1       5.130  -0.791   3.666  1.00  0.00           H  
HETATM   79  H21 UNL     1       2.910  -1.914   1.913  1.00  0.00           H  
HETATM   80  H22 UNL     1       2.935  -1.808   3.673  1.00  0.00           H  
HETATM   81  H23 UNL     1       2.199   0.379   3.522  1.00  0.00           H  
HETATM   82  H24 UNL     1       2.968   2.929   2.091  1.00  0.00           H  
HETATM   83  H25 UNL     1       2.842   1.896  -0.584  1.00  0.00           H  
HETATM   84  H26 UNL     1       0.872   4.042  -0.015  1.00  0.00           H  
HETATM   85  H27 UNL     1       1.565   4.432   1.587  1.00  0.00           H  
HETATM   86  H28 UNL     1      -0.236   4.073   1.464  1.00  0.00           H  
HETATM   87  H29 UNL     1       1.296   2.506   3.555  1.00  0.00           H  
HETATM   88  H30 UNL     1       0.117   1.193   2.937  1.00  0.00           H  
HETATM   89  H31 UNL     1      -0.350   2.959   2.959  1.00  0.00           H  
HETATM   90  H32 UNL     1       0.444   0.413   0.804  1.00  0.00           H  
HETATM   91  H33 UNL     1      -0.851   1.628   0.742  1.00  0.00           H  
HETATM   92  H34 UNL     1      -0.657  -1.711  -1.308  1.00  0.00           H  
HETATM   93  H35 UNL     1      -4.030   3.109  -0.393  1.00  0.00           H  
HETATM   94  H36 UNL     1      -4.251  -0.404  -3.248  1.00  0.00           H  
HETATM   95  H37 UNL     1      -3.793  -0.967  -1.625  1.00  0.00           H  
HETATM   96  H38 UNL     1      -5.834  -2.186  -2.657  1.00  0.00           H  
HETATM   97  H39 UNL     1      -7.751  -2.783  -1.027  1.00  0.00           H  
HETATM   98  H40 UNL     1      -8.602  -3.250   1.363  1.00  0.00           H  
HETATM   99  H41 UNL     1     -10.192   0.278   4.612  1.00  0.00           H  
HETATM  100  H42 UNL     1     -11.231   1.644   4.144  1.00  0.00           H  
HETATM  101  H43 UNL     1      -8.887   3.201   0.354  1.00  0.00           H  
HETATM  102  H44 UNL     1      -8.983  -0.212  -1.736  1.00  0.00           H  
HETATM  103  H45 UNL     1      -9.120  -1.383  -3.730  1.00  0.00           H  
HETATM  104  H46 UNL     1      -6.829   0.677  -2.377  1.00  0.00           H  
HETATM  105  H47 UNL     1      -5.172   2.260  -5.472  1.00  0.00           H  
HETATM  106  H48 UNL     1      -6.342   2.654  -3.152  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4   64   65
CONECT    4    5   66   67
CONECT    5    6   68   69
CONECT    6    7    7    8
CONECT    8    9   70   71
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76
CONECT   15   16   16   17
CONECT   17   18   77   78
CONECT   18   19   79   80
CONECT   19   20   81
CONECT   20   21   21   22
CONECT   22   23   24   82
CONECT   23   83
CONECT   24   25   26   27
CONECT   25   84   85   86
CONECT   26   87   88   89
CONECT   27   28   90   91
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   92
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35   93
CONECT   36   37
CONECT   37   38   94   95
CONECT   38   39   53   96
CONECT   39   40
CONECT   40   41   51   97
CONECT   41   42   50
CONECT   42   43   43   98
CONECT   43   44
CONECT   44   45   45   50
CONECT   45   46   47
CONECT   46   99  100
CONECT   47   48   48
CONECT   48   49  101
CONECT   49   50   50
CONECT   51   52   53  102
CONECT   52  103
CONECT   53   54  104
CONECT   54   55
CONECT   55   56   56   57   58
CONECT   57  105
CONECT   58  106
END
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SMILES for #<Metabolite:0x0000560be1d8b0d8>

CCCCCC(=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:0x0000560be1d8b0d8>

InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24?,28-/m1/s1
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Synonyms
ValueSource
3-Ketooctanoyl-CoAHMDB
3-Ketooctanoyl-coenzyme AHMDB
3-Oxooctanoyl coenzyme AHMDB
3-Oxooctanoyl-coenzyme AHMDB
S-(3-OxooctanoateHMDB
S-(3-Oxooctanoate) CoAHMDB
S-(3-Oxooctanoate) coenzyme AHMDB
S-(3-Oxooctanoic acidHMDB
Molecular FormulaC29H48N7O18P3S
Average Mass907.714
Monoisotopic Mass907.198937993
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-oxooctanoyl)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-oxooctanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CAS Registry Number54684-64-9
SMILES
CCCCCC(=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/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24?,28-/m1/s1
InChI KeyWPIVBCGRGVNDDT-FFJUWABQSA-N