MiMeDB: Showing metabocard for 3-Oxooctanoyl-CoA (MMDBc0029742)

Microbial

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:39:47 UTC

Update Date

2024-04-30 19:41:38 UTC

Metabolite ID

MMDBc0029742

Metabolite Identification

Common Name

3-Oxooctanoyl-CoA

Description

3-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

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


  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
   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
   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
 25 44  1  0  0  0  0
 26 39  1  0  0  0  0
 26 44  2  0  0  0  0
 27 39  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 40 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 55  1  0  0  0  0
 53 57  1  0  0  0  0
 55 56  1  0  0  0  0
 56 58  1  0  0  0  0
M  END

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
 57105  1  0
 58106  1  0
M  END


  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
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  3  8  1  0  0  0  0
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 31  7  1  6  0  0  0
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 13 41  1  0  0  0  0
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 33 23  1  1  0  0  0
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 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
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 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
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 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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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

$$$$

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
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    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
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   -8.6021   -3.2497    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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 58106  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      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

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

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
 17 78  1  0
 18 79  1  0
 18 80  1  0
 19 81  1  0
 22 82  1  0
 23 83  1  0
 25 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  0
 26 88  1  0
 26 89  1  0
 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

Synonyms

Value	Source
3-Ketooctanoyl-CoA	HMDB
3-Ketooctanoyl-coenzyme A	HMDB
3-Oxooctanoyl coenzyme A	HMDB
3-Oxooctanoyl-coenzyme A	HMDB
S-(3-Oxooctanoate	HMDB
S-(3-Oxooctanoate) CoA	HMDB
S-(3-Oxooctanoate) coenzyme A	HMDB
S-(3-Oxooctanoic acid	HMDB

Molecular Formula

C₂₉H₄₈N₇O₁₈P₃S

Average Mass

907.714

Monoisotopic Mass

907.198937993

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 Number

54684-64-9

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 Key

WPIVBCGRGVNDDT-FFJUWABQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-oxo-acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
1,3-dicarbonyl compound
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Ketone
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Fatty acyl CoAs (C05267 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.07 g/L	ALOGPS
logP	0.23	ALOGPS
logP	-4.7	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	380.7 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	200.53 m³·mol⁻¹	ChemAxon
Polarizability	81.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1920100120-cd410d4a53d934763ea7	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0941200000-7cb4acb73a370d1909bf	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2920000000-eba79c033775684afd01	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-055r-2911020222-0c38a22725feacf64342	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-2910110010-a4bf55bed0c3fdbf24bb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-c125ac237096994d43da	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-1000000179-db3b7929eaea483272f5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01vo-3000100390-9b0ff1cd5679895e1bbb	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0012900000-4c7bfbc65ade18bd6629	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000000019-26cf0c2172326ab3f7df	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a70-9600201564-fe51baa1e537efc0bcb2	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0174-9203401730-42be20d3aaf464dadd7a	2021-09-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	616.7
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	493.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	427.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	471.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	393.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	156.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1596.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	973.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	281.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	147.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	302.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	165.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	122.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	315.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	440.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	98.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	233.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	733.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	725.0

Retention Indices

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191707	3-ketoacyl-CoA thiolase, mitochondrial	Enzyme	P42765	Homo sapiens
MMDBp0191719	3-ketoacyl-CoA thiolase, peroxisomal	Enzyme	P09110	Homo sapiens
MMDBp0191722	Trifunctional enzyme subunit beta, mitochondrial	Enzyme	P55084	Homo sapiens
MMDBp0192046	3-hydroxyacyl-CoA dehydrogenase type-2	Unknown	Q99714	Homo sapiens
MMDBp0192047	Peroxisomal bifunctional enzyme	Unknown	Q08426	Homo sapiens
MMDBp0192048	Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial	Unknown	Q16836	Homo sapiens
MMDBp0192056	Trifunctional enzyme subunit alpha, mitochondrial	Unknown	P40939	Homo sapiens
MMDBp0192134	Peroxisomal multifunctional enzyme type 2	Unknown	P51659	Homo sapiens
MMDBp0195627	Estradiol 17-beta-dehydrogenase 12	Unknown	Q53GQ0	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
Fatty Acid Oxidation (Octanoate)

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0019720	(S)-Hydroxyoctanoyl-CoA	3-Oxooctanoyl-CoA	3-ketoacyl-CoA thiolase, peroxisomal	Carbon‚Äìcarbon-bond formation	PathBank	31602464
MMDBr0019721	Hexanoyl-CoA	3-Oxooctanoyl-CoA	3-ketoacyl-CoA thiolase, peroxisomal	Carbon‚Äìcarbon-bond formation	PathBank	31602464
MMDBr0023304	(S)-Hydroxyoctanoyl-CoA	3-Oxooctanoyl-CoA	2,3-dehydroadipyl-CoA hydratase	Hydration/dehydration of C-O bond	PathBank	31602464
MMDBr0023305	3-Oxooctanoyl-CoA	Hexanoyl-CoA	3-ketoacyl-CoA thiolase FadA	Carbon‚Äìcarbon-bond formation	PathBank	31602464
MMDBr0038742	3-Oxooctanoyl-CoA	3-Oxooctanoic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	127	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	260	Pig ; Human feces; Human ; Human subgingival plaque; Cattle ; Human saliva; Human pleural fluid plaque	Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	64	Human feces; Human ; Human supragingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	12	Human feces; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	18	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0003941

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023260

KNApSAcK ID

Not Available

Chemspider ID

389506

KEGG Compound ID

C05267

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440608

PDB ID

Not Available

ChEBI ID

28264

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Antonenkov VD, Van Veldhoven PP, Waelkens E, Mannaerts GP: Substrate specificities of 3-oxoacyl-CoA thiolase A and sterol carrier protein 2/3-oxoacyl-CoA thiolase purified from normal rat liver peroxisomes. Sterol carrier protein 2/3-oxoacyl-CoA thiolase is involved in the metabolism of 2-methyl-branched fatty acids and bile acid intermediates. J Biol Chem. 1997 Oct 10;272(41):26023-31. doi: 10.1074/jbc.272.41.26023. [PubMed:9325339 ]

Showing metabocard for 3-Oxooctanoyl-CoA (MMDBc0029742)

MOL for #<Metabolite:0x00005624c92a3598>

3D MOL for #<Metabolite:0x00005624c92a3598>

3D SDF for #<Metabolite:0x00005624c92a3598>

3D-SDF for #<Metabolite:0x00005624c92a3598>

PDB for #<Metabolite:0x00005624c92a3598>

3D PDB for #<Metabolite:0x00005624c92a3598>

SMILES for #<Metabolite:0x00005624c92a3598>

INCHI for #<Metabolite:0x00005624c92a3598>

Structure for #<Metabolite:0x00005624c92a3598>

3D Structure for #<Metabolite:0x00005624c92a3598>