MiMeDB: Showing metabocard for Octanoyl-CoA (MMDBc0029544)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:31:42 UTC

Update Date

2024-04-30 19:37:39 UTC

Metabolite ID

MMDBc0029544

Metabolite Identification

Common Name

Octanoyl-CoA

Description

Octanoyl-CoA is a substrate for Acyl-coenzyme A oxidase, 3-ketoacyl-CoA thiolase, Acyl-CoA dehydrogenase, Acyl-coenzyme A oxidase and carnitine O-octanoyltransferase.

Structure

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


  Mrv1652307191923392D          

 57 59  0  0  0  0            999 V2000
   31.4458  -20.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1686  -19.9812    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.7430  -21.0039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.1643  -20.8571    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6518  -22.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6155  -20.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5580  -22.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0746  -21.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217  -19.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5564  -19.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4112  -20.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7807  -20.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9175  -21.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2267  -21.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2592  -20.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1768  -22.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5012  -20.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8274  -21.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6754  -20.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5182  -19.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2838  -21.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6105  -23.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6105  -24.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1153  -23.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4008  -24.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1153  -25.8114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5134  -21.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3561  -20.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8690  -21.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3830  -22.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6532  -21.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8667  -22.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3215  -21.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8298  -23.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0919  -24.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8298  -24.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3388  -21.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1153  -24.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0919  -21.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5857  -20.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6757  -20.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0019  -21.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4008  -23.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7602  -20.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1817  -20.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9347  -21.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0417  -20.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2886  -20.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7100  -19.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6203  -20.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6030  -20.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4631  -20.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8672  -20.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0244  -20.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1314  -19.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1989  -20.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7775  -20.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 56  1  0  0  0  0
  1 57  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 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
 19 44  2  0  0  0  0
 20 51  2  0  0  0  0
 21 56  2  0  0  0  0
 22 32  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  2  0  0  0  0
 24 43  1  0  0  0  0
 25 38  1  0  0  0  0
 25 43  2  0  0  0  0
 26 38  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 51  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 36  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  END

HMDB0001070
     RDKit          3D
Octanoyl-CoA
107109  0  0  0  0  0  0  0  0999 V2000
   11.3552   -0.2986   -1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637    0.6132   -2.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3075    0.9484   -2.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9438    1.6626   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    1.0339    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203   -0.0059    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -1.2803    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9885   -1.2360   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -0.1990   -1.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -2.6965   -2.1534 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -2.4653   -3.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -2.2084   -3.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -3.3295   -2.3101 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -3.3997   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -2.4129   -2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -4.5578   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -4.6430   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -3.8667    1.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -2.4969    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -1.6794    0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -1.9668    2.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -3.0611    3.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.8198    2.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -1.1012    2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -0.6451    4.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    0.4992    2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    0.5935    1.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    2.0814    0.6041 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0726    3.1527    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    2.2529   -1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    2.2618    1.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    1.5561   -0.0329 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6255    2.4479   -1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.0110   -0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    1.3749    0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237    0.8583   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    0.6736    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6639    1.8999    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138    1.6347    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6905    2.8840    1.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0923    4.0505    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0020    5.0411    1.7467 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1934    4.5527    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4611    5.0544    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6932    6.4470    1.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4718    4.2471    0.8428 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2348    2.9253    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9995    2.4340    0.7796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9862    3.2018    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5028    0.7385    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0530   -0.4096    0.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2163    0.3165   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2274   -1.0221   -0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0031   -1.2195   -2.5269 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2306   -1.7061   -3.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7918   -2.3866   -2.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4755    0.2100   -3.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1162   -0.9491   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0187    0.1788   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6562   -0.9734   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790    0.1701   -3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3609    1.5780   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    0.0692   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    1.6802   -3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494    2.6608   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923    2.1355   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1581    0.7436    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    1.9025    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441   -0.2652    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252    0.5123    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3257   -1.9372    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335   -1.9288   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -1.6718   -4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -3.4113   -4.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990   -1.2654   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -2.0784   -4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -4.1225   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -5.4185   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -4.9432   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -5.7671    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -4.4697   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -4.4878    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -1.6700    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -3.4050    3.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -2.1825    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -0.7876    3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -0.5233    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.1637    4.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -0.2806    4.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -1.6105    5.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    1.3367    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.7133    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    2.6616   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -0.6080    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    1.4260   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625   -0.1734   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1787   -0.0162    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9666    1.1075    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496    4.1907    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9876    7.0683    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5570    6.8187    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0918    2.3418    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1417    1.2094   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6245   -0.5921    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0679    0.9187   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638   -2.9391   -3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8932    0.3451   -4.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 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  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  6 70  1  0
  7 71  1  0
  7 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  0
 12 76  1  0
 13 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 17 81  1  0
 18 82  1  0
 21 83  1  0
 22 84  1  0
 24 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 25 90  1  0
 26 91  1  0
 26 92  1  0
 30 93  1  0
 34 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  0
 39 98  1  0
 41 99  1  0
 45100  1  0
 45101  1  0
 47102  1  0
 50103  1  0
 51104  1  0
 52105  1  0
 56106  1  0
 57107  1  0
M  END


  Mrv1652307191923392D          

 57 59  0  0  0  0            999 V2000
   31.4458  -20.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1686  -19.9812    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.7430  -21.0039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.1643  -20.8571    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6518  -22.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6155  -20.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5580  -22.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0746  -21.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217  -19.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5564  -19.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4112  -20.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7807  -20.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9175  -21.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2267  -21.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2592  -20.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1768  -22.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5012  -20.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8274  -21.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6754  -20.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5182  -19.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2838  -21.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6105  -23.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6105  -24.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1153  -23.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4008  -24.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1153  -25.8114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5134  -21.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3561  -20.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8690  -21.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3830  -22.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6532  -21.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8667  -22.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3215  -21.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8298  -23.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0919  -24.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8298  -24.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3388  -21.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1153  -24.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0919  -21.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5857  -20.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6757  -20.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0019  -21.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4008  -23.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7602  -20.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1817  -20.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9347  -21.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0417  -20.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2886  -20.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7100  -19.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6203  -20.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6030  -20.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4631  -20.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8672  -20.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0244  -20.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1314  -19.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1989  -20.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7775  -20.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 56  1  0  0  0  0
  1 57  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 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
 19 44  2  0  0  0  0
 20 51  2  0  0  0  0
 21 56  2  0  0  0  0
 22 32  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  2  0  0  0  0
 24 43  1  0  0  0  0
 25 38  1  0  0  0  0
 25 43  2  0  0  0  0
 26 38  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 51  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 36  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029544

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)

> <INCHI_KEY>
KQMZYOXOBSXMII-UHFFFAOYSA-N

> <FORMULA>
C29H50N7O17P3S

> <MOLECULAR_WEIGHT>
893.73

> <EXACT_MASS>
893.219673435

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
83.59193792001628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-2.958239941147962

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776185

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398193

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
199.83990000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanoyl-coenzyme A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001070
     RDKit          3D
Octanoyl-CoA
107109  0  0  0  0  0  0  0  0999 V2000
   11.3552   -0.2986   -1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637    0.6132   -2.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3075    0.9484   -2.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9438    1.6626   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    1.0339    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203   -0.0059    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -1.2803    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9885   -1.2360   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -0.1990   -1.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -2.6965   -2.1534 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -2.4653   -3.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -2.2084   -3.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -3.3295   -2.3101 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -3.3997   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -2.4129   -2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -4.5578   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -4.6430   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -3.8667    1.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -2.4969    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -1.6794    0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -1.9668    2.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -3.0611    3.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.8198    2.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -1.1012    2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -0.6451    4.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    0.4992    2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    0.5935    1.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    2.0814    0.6041 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0726    3.1527    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    2.2529   -1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    2.2618    1.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    1.5561   -0.0329 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6255    2.4479   -1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.0110   -0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    1.3749    0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237    0.8583   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    0.6736    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6639    1.8999    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138    1.6347    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6905    2.8840    1.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0923    4.0505    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0020    5.0411    1.7467 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1934    4.5527    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4611    5.0544    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6932    6.4470    1.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4718    4.2471    0.8428 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2348    2.9253    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9995    2.4340    0.7796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9862    3.2018    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5028    0.7385    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0530   -0.4096    0.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2163    0.3165   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2274   -1.0221   -0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0031   -1.2195   -2.5269 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2306   -1.7061   -3.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7918   -2.3866   -2.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4755    0.2100   -3.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1162   -0.9491   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0187    0.1788   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6562   -0.9734   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790    0.1701   -3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3609    1.5780   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    0.0692   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    1.6802   -3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494    2.6608   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923    2.1355   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1581    0.7436    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    1.9025    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441   -0.2652    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252    0.5123    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3257   -1.9372    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335   -1.9288   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -1.6718   -4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -3.4113   -4.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990   -1.2654   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -2.0784   -4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -4.1225   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -5.4185   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -4.9432   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -5.7671    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -4.4697   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -4.4878    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -1.6700    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -3.4050    3.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -2.1825    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -0.7876    3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -0.5233    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.1637    4.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -0.2806    4.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -1.6105    5.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    1.3367    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.7133    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    2.6616   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -0.6080    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    1.4260   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625   -0.1734   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1787   -0.0162    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9666    1.1075    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496    4.1907    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9876    7.0683    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5570    6.8187    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0918    2.3418    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1417    1.2094   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6245   -0.5921    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0679    0.9187   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638   -2.9391   -3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8932    0.3451   -4.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 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  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  6 70  1  0
  7 71  1  0
  7 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  0
 12 76  1  0
 13 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 17 81  1  0
 18 82  1  0
 21 83  1  0
 22 84  1  0
 24 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 25 90  1  0
 26 91  1  0
 26 92  1  0
 30 93  1  0
 34 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  0
 39 98  1  0
 41 99  1  0
 45100  1  0
 45101  1  0
 47102  1  0
 50103  1  0
 51104  1  0
 52105  1  0
 56106  1  0
 57107  1  0
M  END

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-19         0                                  
HETATM    1  S   UNK     0      58.699 -37.917   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      33.915 -37.298   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      38.720 -39.207   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      41.373 -38.933   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      34.817 -41.925   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      32.882 -38.441   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      30.908 -41.148   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      37.473 -40.110   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      34.947 -36.155   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      32.772 -36.266   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      39.968 -38.304   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      35.057 -38.331   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      42.779 -39.562   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      39.623 -40.455   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      37.817 -37.960   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      46.997 -41.448   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      42.002 -37.527   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      40.744 -40.339   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      47.927 -37.482   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      53.234 -36.933   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      60.263 -40.077   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      32.873 -43.862   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      32.873 -46.341   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      30.082 -43.561   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      28.748 -45.871   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      30.082 -48.181   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      49.492 -39.642   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      54.798 -39.094   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      33.355 -39.906   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.448 -41.150   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.819 -40.385   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.351 -42.398   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.067 -39.482   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.416 -44.331   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.772 -45.101   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.416 -45.871   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      45.432 -39.288   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.082 -46.641   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      46.838 -39.917   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      44.027 -38.659   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      46.061 -37.882   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      44.804 -40.694   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.748 -44.331   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      48.086 -39.014   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      50.739 -38.739   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      52.145 -39.368   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      65.411 -37.997   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      64.005 -37.368   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      66.659 -37.094   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      62.758 -38.271   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      53.392 -38.465   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      68.064 -37.723   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      61.352 -37.642   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      56.046 -38.191   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      69.312 -36.820   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      60.105 -38.546   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      57.451 -38.820   0.000  0.00  0.00           C+0
CONECT    1   56   57                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   15                                             
CONECT    4   11   13   17   18                                             
CONECT    5   31   32                                                       
CONECT    6    2   29                                                       
CONECT    7   30                                                            
CONECT    8    3   33                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   40                                                       
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16   39                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   44                                                            
CONECT   20   51                                                            
CONECT   21   56                                                            
CONECT   22   32   34   35                                                  
CONECT   23   35   36                                                       
CONECT   24   34   43                                                       
CONECT   25   38   43                                                       
CONECT   26   38                                                            
CONECT   27   44   45                                                       
CONECT   28   51   54                                                       
CONECT   29    6   30   31                                                  
CONECT   30    7   29   32                                                  
CONECT   31    5   29   33                                                  
CONECT   32    5   22   30                                                  
CONECT   33    8   31                                                       
CONECT   34   22   24   36                                                  
CONECT   35   22   23                                                       
CONECT   36   23   34   38                                                  
CONECT   37   39   40   41   42                                             
CONECT   38   25   26   36                                                  
CONECT   39   16   37   44                                                  
CONECT   40   13   37                                                       
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   24   25                                                       
CONECT   44   19   27   39                                                  
CONECT   45   27   46                                                       
CONECT   46   45   51                                                       
CONECT   47   48   49                                                       
CONECT   48   47   50                                                       
CONECT   49   47   52                                                       
CONECT   50   48   53                                                       
CONECT   51   20   28   46                                                  
CONECT   52   49   55                                                       
CONECT   53   50   56                                                       
CONECT   54   28   57                                                       
CONECT   55   52                                                            
CONECT   56    1   21   53                                                  
CONECT   57    1   54                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0001070
HETATM    1  C1  UNL     1      11.355  -0.299  -1.577  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.764   0.613  -2.566  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.308   0.948  -2.421  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.944   1.663  -1.185  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.071   1.034   0.107  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.220  -0.006   0.631  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.873  -1.280   0.010  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.988  -1.236  -1.177  1.00  0.00           C  
HETATM    9  O1  UNL     1       6.432  -0.199  -1.467  1.00  0.00           O  
HETATM   10  S1  UNL     1       6.758  -2.697  -2.153  1.00  0.00           S  
HETATM   11  C9  UNL     1       5.636  -2.465  -3.533  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.192  -2.208  -3.086  1.00  0.00           C  
HETATM   13  N1  UNL     1       3.740  -3.330  -2.310  1.00  0.00           N  
HETATM   14  C11 UNL     1       2.388  -3.400  -1.748  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.698  -2.413  -2.015  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.034  -4.558  -0.982  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.880  -4.643  -0.108  1.00  0.00           C  
HETATM   18  N2  UNL     1       0.784  -3.867   1.055  1.00  0.00           N  
HETATM   19  C14 UNL     1       0.643  -2.497   1.274  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.550  -1.679   0.352  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.598  -1.967   2.692  1.00  0.00           C  
HETATM   22  O4  UNL     1       0.833  -3.061   3.530  1.00  0.00           O  
HETATM   23  C16 UNL     1       1.476  -0.820   2.972  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.942  -1.101   2.665  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.420  -0.645   4.556  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.005   0.499   2.473  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.838   0.593   1.131  1.00  0.00           O  
HETATM   28  P1  UNL     1       0.289   2.081   0.604  1.00  0.00           P  
HETATM   29  O6  UNL     1       1.073   3.153   1.341  1.00  0.00           O  
HETATM   30  O7  UNL     1       0.409   2.253  -1.057  1.00  0.00           O  
HETATM   31  O8  UNL     1      -1.335   2.262   1.052  1.00  0.00           O  
HETATM   32  P2  UNL     1      -2.397   1.556  -0.033  1.00  0.00           P  
HETATM   33  O9  UNL     1      -2.625   2.448  -1.246  1.00  0.00           O  
HETATM   34  O10 UNL     1      -1.904   0.011  -0.517  1.00  0.00           O  
HETATM   35  O11 UNL     1      -3.902   1.375   0.741  1.00  0.00           O  
HETATM   36  C20 UNL     1      -4.824   0.858  -0.163  1.00  0.00           C  
HETATM   37  C21 UNL     1      -6.169   0.674   0.463  1.00  0.00           C  
HETATM   38  O12 UNL     1      -6.664   1.900   0.927  1.00  0.00           O  
HETATM   39  C22 UNL     1      -8.014   1.635   1.252  1.00  0.00           C  
HETATM   40  N3  UNL     1      -8.691   2.884   1.365  1.00  0.00           N  
HETATM   41  C23 UNL     1      -8.092   4.050   1.735  1.00  0.00           C  
HETATM   42  N4  UNL     1      -9.002   5.041   1.747  1.00  0.00           N  
HETATM   43  C24 UNL     1     -10.193   4.553   1.391  1.00  0.00           C  
HETATM   44  C25 UNL     1     -11.461   5.054   1.226  1.00  0.00           C  
HETATM   45  N5  UNL     1     -11.693   6.447   1.466  1.00  0.00           N  
HETATM   46  N6  UNL     1     -12.472   4.247   0.843  1.00  0.00           N  
HETATM   47  C26 UNL     1     -12.235   2.925   0.619  1.00  0.00           C  
HETATM   48  N7  UNL     1     -10.999   2.434   0.780  1.00  0.00           N  
HETATM   49  C27 UNL     1      -9.986   3.202   1.155  1.00  0.00           C  
HETATM   50  C28 UNL     1      -8.503   0.738   0.154  1.00  0.00           C  
HETATM   51  O13 UNL     1      -9.053  -0.410   0.725  1.00  0.00           O  
HETATM   52  C29 UNL     1      -7.216   0.316  -0.571  1.00  0.00           C  
HETATM   53  O14 UNL     1      -7.227  -1.022  -0.872  1.00  0.00           O  
HETATM   54  P3  UNL     1      -7.003  -1.219  -2.527  1.00  0.00           P  
HETATM   55  O15 UNL     1      -8.231  -1.706  -3.238  1.00  0.00           O  
HETATM   56  O16 UNL     1      -5.792  -2.387  -2.757  1.00  0.00           O  
HETATM   57  O17 UNL     1      -6.475   0.210  -3.263  1.00  0.00           O  
HETATM   58  H1  UNL     1      12.116  -0.949  -2.170  1.00  0.00           H  
HETATM   59  H2  UNL     1      12.019   0.179  -0.812  1.00  0.00           H  
HETATM   60  H3  UNL     1      10.656  -0.973  -1.076  1.00  0.00           H  
HETATM   61  H4  UNL     1      10.879   0.170  -3.607  1.00  0.00           H  
HETATM   62  H5  UNL     1      11.361   1.578  -2.563  1.00  0.00           H  
HETATM   63  H6  UNL     1       8.722   0.069  -2.705  1.00  0.00           H  
HETATM   64  H7  UNL     1       9.053   1.680  -3.302  1.00  0.00           H  
HETATM   65  H8  UNL     1       9.549   2.661  -1.133  1.00  0.00           H  
HETATM   66  H9  UNL     1       7.892   2.135  -1.322  1.00  0.00           H  
HETATM   67  H10 UNL     1      10.158   0.744   0.362  1.00  0.00           H  
HETATM   68  H11 UNL     1       8.982   1.902   0.925  1.00  0.00           H  
HETATM   69  H12 UNL     1       8.644  -0.265   1.682  1.00  0.00           H  
HETATM   70  H13 UNL     1       7.225   0.512   0.985  1.00  0.00           H  
HETATM   71  H14 UNL     1       7.326  -1.937   0.784  1.00  0.00           H  
HETATM   72  H15 UNL     1       8.734  -1.929  -0.272  1.00  0.00           H  
HETATM   73  H16 UNL     1       5.973  -1.672  -4.228  1.00  0.00           H  
HETATM   74  H17 UNL     1       5.645  -3.411  -4.127  1.00  0.00           H  
HETATM   75  H18 UNL     1       4.199  -1.265  -2.487  1.00  0.00           H  
HETATM   76  H19 UNL     1       3.595  -2.078  -4.003  1.00  0.00           H  
HETATM   77  H20 UNL     1       4.382  -4.123  -2.135  1.00  0.00           H  
HETATM   78  H21 UNL     1       1.900  -5.419  -1.759  1.00  0.00           H  
HETATM   79  H22 UNL     1       2.968  -4.943  -0.396  1.00  0.00           H  
HETATM   80  H23 UNL     1       0.711  -5.767   0.134  1.00  0.00           H  
HETATM   81  H24 UNL     1      -0.064  -4.470  -0.763  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.838  -4.488   1.981  1.00  0.00           H  
HETATM   83  H26 UNL     1      -0.471  -1.670   2.899  1.00  0.00           H  
HETATM   84  H27 UNL     1       0.032  -3.405   3.968  1.00  0.00           H  
HETATM   85  H28 UNL     1       3.061  -2.182   2.470  1.00  0.00           H  
HETATM   86  H29 UNL     1       3.585  -0.788   3.498  1.00  0.00           H  
HETATM   87  H30 UNL     1       3.163  -0.523   1.740  1.00  0.00           H  
HETATM   88  H31 UNL     1       2.127   0.164   4.784  1.00  0.00           H  
HETATM   89  H32 UNL     1       0.395  -0.281   4.727  1.00  0.00           H  
HETATM   90  H33 UNL     1       1.639  -1.611   5.020  1.00  0.00           H  
HETATM   91  H34 UNL     1       1.672   1.337   2.859  1.00  0.00           H  
HETATM   92  H35 UNL     1       0.003   0.713   2.961  1.00  0.00           H  
HETATM   93  H36 UNL     1       1.276   2.662  -1.337  1.00  0.00           H  
HETATM   94  H37 UNL     1      -2.095  -0.608   0.246  1.00  0.00           H  
HETATM   95  H38 UNL     1      -4.848   1.426  -1.097  1.00  0.00           H  
HETATM   96  H39 UNL     1      -4.463  -0.173  -0.457  1.00  0.00           H  
HETATM   97  H40 UNL     1      -6.179  -0.016   1.305  1.00  0.00           H  
HETATM   98  H41 UNL     1      -7.967   1.107   2.247  1.00  0.00           H  
HETATM   99  H42 UNL     1      -7.050   4.191   1.986  1.00  0.00           H  
HETATM  100  H43 UNL     1     -11.988   7.068   0.692  1.00  0.00           H  
HETATM  101  H44 UNL     1     -11.557   6.819   2.444  1.00  0.00           H  
HETATM  102  H45 UNL     1     -13.092   2.342   0.315  1.00  0.00           H  
HETATM  103  H46 UNL     1      -9.142   1.209  -0.591  1.00  0.00           H  
HETATM  104  H47 UNL     1      -8.625  -0.592   1.602  1.00  0.00           H  
HETATM  105  H48 UNL     1      -7.068   0.919  -1.473  1.00  0.00           H  
HETATM  106  H49 UNL     1      -5.964  -2.939  -3.554  1.00  0.00           H  
HETATM  107  H50 UNL     1      -6.893   0.345  -4.156  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7   69   70
CONECT    7    8   71   72
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77
CONECT   14   15   15   16
CONECT   16   17   78   79
CONECT   17   18   80   81
CONECT   18   19   82
CONECT   19   20   20   21
CONECT   21   22   23   83
CONECT   22   84
CONECT   23   24   25   26
CONECT   24   85   86   87
CONECT   25   88   89   90
CONECT   26   27   91   92
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   93
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   94
CONECT   35   36
CONECT   36   37   95   96
CONECT   37   38   52   97
CONECT   38   39
CONECT   39   40   50   98
CONECT   40   41   49
CONECT   41   42   42   99
CONECT   42   43
CONECT   43   44   44   49
CONECT   44   45   46
CONECT   45  100  101
CONECT   46   47   47
CONECT   47   48  102
CONECT   48   49   49
CONECT   50   51   52  103
CONECT   51  104
CONECT   52   53  105
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  106
CONECT   57  107
END

HMDB0001070
     RDKit          3D
Octanoyl-CoA
107109  0  0  0  0  0  0  0  0999 V2000
   11.3552   -0.2986   -1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637    0.6132   -2.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3075    0.9484   -2.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9438    1.6626   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    1.0339    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203   -0.0059    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -1.2803    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9885   -1.2360   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -0.1990   -1.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -2.6965   -2.1534 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -2.4653   -3.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -2.2084   -3.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -3.3295   -2.3101 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -3.3997   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -2.4129   -2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -4.5578   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -4.6430   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -3.8667    1.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -2.4969    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -1.6794    0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -1.9668    2.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -3.0611    3.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.8198    2.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -1.1012    2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -0.6451    4.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    0.4992    2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    0.5935    1.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    2.0814    0.6041 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0726    3.1527    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    2.2529   -1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    2.2618    1.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    1.5561   -0.0329 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6255    2.4479   -1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.0110   -0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    1.3749    0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237    0.8583   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    0.6736    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6639    1.8999    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138    1.6347    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6905    2.8840    1.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0923    4.0505    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0020    5.0411    1.7467 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1934    4.5527    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4611    5.0544    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6932    6.4470    1.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4718    4.2471    0.8428 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2348    2.9253    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9995    2.4340    0.7796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9862    3.2018    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5028    0.7385    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0530   -0.4096    0.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2163    0.3165   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2274   -1.0221   -0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0031   -1.2195   -2.5269 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2306   -1.7061   -3.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7918   -2.3866   -2.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4755    0.2100   -3.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1162   -0.9491   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0187    0.1788   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6562   -0.9734   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790    0.1701   -3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3609    1.5780   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    0.0692   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    1.6802   -3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494    2.6608   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923    2.1355   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1581    0.7436    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    1.9025    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441   -0.2652    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252    0.5123    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3257   -1.9372    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335   -1.9288   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -1.6718   -4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -3.4113   -4.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990   -1.2654   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -2.0784   -4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -4.1225   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -5.4185   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -4.9432   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -5.7671    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -4.4697   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -4.4878    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -1.6700    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -3.4050    3.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -2.1825    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -0.7876    3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -0.5233    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.1637    4.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -0.2806    4.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -1.6105    5.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    1.3367    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.7133    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    2.6616   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -0.6080    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    1.4260   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625   -0.1734   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1787   -0.0162    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9666    1.1075    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496    4.1907    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9876    7.0683    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5570    6.8187    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0918    2.3418    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1417    1.2094   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6245   -0.5921    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0679    0.9187   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638   -2.9391   -3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8932    0.3451   -4.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 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  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  6 70  1  0
  7 71  1  0
  7 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  0
 12 76  1  0
 13 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 17 81  1  0
 18 82  1  0
 21 83  1  0
 22 84  1  0
 24 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 25 90  1  0
 26 91  1  0
 26 92  1  0
 30 93  1  0
 34 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  0
 39 98  1  0
 41 99  1  0
 45100  1  0
 45101  1  0
 47102  1  0
 50103  1  0
 51104  1  0
 52105  1  0
 56106  1  0
 57107  1  0
M  END

Synonyms

Value	Source
Capryloyl-CoA	HMDB
Capryloyl-coenzyme A	HMDB
Octanoyl-coenzyme A	HMDB

Molecular Formula

C₂₉H₅₀N₇O₁₇P₃S

Average Mass

893.73

Monoisotopic Mass

893.219673435

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

octanoyl-coenzyme A

CAS Registry Number

1264-52-4

SMILES

CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)

InChI Key

KQMZYOXOBSXMII-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated fatty 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
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
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
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.47 g/L	ALOGPS
logP	0.45	ALOGPS
logP	-3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	199.84 m³·mol⁻¹	ChemAxon
Polarizability	83.59 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-1912000220-9b11519b56edd2ee2e36	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0933000000-e284a1608276fcd6d82a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1920000000-55d461927db02990f66b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-3911030340-f67f4b81132c4f964314	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-2911010010-808f2ca30f372f07c257	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-fa25044ba9d73d317f9e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-f44680cdef99cbcf2e1a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-0010100890-e02b1335b66645baa779	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0119000000-ddc6371111371aea35ac	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000000090-b13a15ce3a6a0b95fb75	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0096-5100302590-b8c368142a42ee60f3a4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00p3-6105712940-045236c3e4d4e3a8e5d1	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces
Fibroblasts

Tissue Locations

Fibroblasts

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
MMDBp0191725	Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial	Unknown	Q02252	Homo sapiens
MMDBp0191775	Long-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P28330	Homo sapiens
MMDBp0191776	Short-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P16219	Homo sapiens
MMDBp0191777	Medium-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P11310	Homo sapiens
MMDBp0191817	Peroxisomal acyl-coenzyme A oxidase 1	Unknown	Q15067	Homo sapiens
MMDBp0191835	Peroxisomal acyl-coenzyme A oxidase 2	Unknown	Q99424	Homo sapiens
MMDBp0191837	Isovaleryl-CoA dehydrogenase, mitochondrial	Unknown	P26440	Homo sapiens
MMDBp0191863	Peroxisomal acyl-coenzyme A oxidase 3	Unknown	O15254	Homo sapiens
MMDBp0191873	Glutaryl-CoA dehydrogenase, mitochondrial	Unknown	Q92947	Homo sapiens
MMDBp0191896	Hepatic triacylglycerol lipase	Enzyme	P11150	Homo sapiens
MMDBp0191913	Diacylglycerol O-acyltransferase 1	Enzyme	O75907	Homo sapiens
MMDBp0191969	2-oxoisovalerate dehydrogenase subunit beta, mitochondrial	Enzyme	P21953	Homo sapiens
MMDBp0191970	2-oxoisovalerate dehydrogenase subunit alpha, mitochondrial	Unknown	P12694	Homo sapiens
MMDBp0191977	Peroxisomal carnitine O-octanoyltransferase	Enzyme	Q9UKG9	Homo sapiens
MMDBp0191983	Acyl-CoA desaturase	Unknown	O00767	Homo sapiens
MMDBp0192056	Trifunctional enzyme subunit alpha, mitochondrial	Unknown	P40939	Homo sapiens
MMDBp0192156	Sterol O-acyltransferase 2	Enzyme	O75908	Homo sapiens
MMDBp0192159	Sterol O-acyltransferase 1	Enzyme	P35610	Homo sapiens
MMDBp0192196	Bile acid-CoA:amino acid N-acyltransferase	Enzyme	Q14032	Homo sapiens
MMDBp0192214	Long-chain-fatty-acid--CoA ligase 4	Unknown	O60488	Homo sapiens
MMDBp0192221	Long-chain-fatty-acid--CoA ligase 1	Unknown	P33121	Homo sapiens
MMDBp0192264	Long-chain-fatty-acid--CoA ligase 6	Unknown	Q9UKU0	Homo sapiens
MMDBp0192285	Long-chain-fatty-acid--CoA ligase 5	Unknown	Q9ULC5	Homo sapiens
MMDBp0192288	Long-chain-fatty-acid--CoA ligase 3	Unknown	O95573	Homo sapiens
MMDBp0192458	Glycerol-3-phosphate acyltransferase 1, mitochondrial	Enzyme	Q9HCL2	Homo sapiens
MMDBp0192622	Trans-2-enoyl-CoA reductase, mitochondrial	Unknown	Q9BV79	Homo sapiens
MMDBp0192623	Peroxisomal trans-2-enoyl-CoA reductase	Enzyme	Q9BY49	Homo sapiens
MMDBp0192655	Cytosolic acyl coenzyme A thioester hydrolase	Enzyme	O00154	Homo sapiens
MMDBp0192656	Acyl-coenzyme A thioesterase 2, mitochondrial	Enzyme	P49753	Homo sapiens
MMDBp0192657	Acyl-coenzyme A thioesterase 4	Enzyme	Q8N9L9	Homo sapiens
MMDBp0192658	Acyl-coenzyme A thioesterase 8	Enzyme	O14734	Homo sapiens
MMDBp0193098	Dihydroxyacetone phosphate acyltransferase	Enzyme	O15228	Homo sapiens
MMDBp0193131	1-acyl-sn-glycerol-3-phosphate acyltransferase gamma	Enzyme	Q9NRZ7	Homo sapiens
MMDBp0193133	1-acyl-sn-glycerol-3-phosphate acyltransferase beta	Enzyme	O15120	Homo sapiens
MMDBp0193135	1-acyl-sn-glycerol-3-phosphate acyltransferase alpha	Enzyme	Q99943	Homo sapiens
MMDBp0193161	Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P45954	Homo sapiens
MMDBp0193343	Very long-chain acyl-CoA synthetase	Enzyme	O14975	Homo sapiens
MMDBp0193442	Peroxisome proliferator-activated receptor gamma	Enzyme	P37231	Homo sapiens
MMDBp0193452	Peroxisome proliferator-activated receptor alpha	Enzyme	Q07869	Homo sapiens
MMDBp0193506	Peroxisome proliferator-activated receptor delta	Enzyme	Q03181	Homo sapiens
MMDBp0193514	Acyl-CoA-binding protein	Enzyme	P07108	Homo sapiens
MMDBp0193645	Fatty acid-binding protein, heart	Enzyme	P05413	Homo sapiens
MMDBp0193760	1-acyl-sn-glycerol-3-phosphate acyltransferase epsilon	Enzyme	Q9NUQ2	Homo sapiens
MMDBp0193786	Bile acyl-CoA synthetase	Enzyme	Q9Y2P5	Homo sapiens
MMDBp0193802	Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial	Enzyme	P11182	Homo sapiens
MMDBp0193807	2-acylglycerol O-acyltransferase 2	Enzyme	Q3SYC2	Homo sapiens
MMDBp0193832	Long-chain fatty acid transport protein 3	Enzyme	Q5K4L6	Homo sapiens
MMDBp0193856	Long-chain fatty acid transport protein 1	Transporter	Q6PCB7	Homo sapiens
MMDBp0193877	Acyl-CoA dehydrogenase family member 10	Enzyme	Q6JQN1	Homo sapiens
MMDBp0193881	Acyl-CoA dehydrogenase family member 11	Enzyme	Q709F0	Homo sapiens
MMDBp0193899	Glycerol-3-phosphate acyltransferase 4	Enzyme	Q86UL3	Homo sapiens
MMDBp0193962	Acyl-coenzyme A synthetase ACSM1, mitochondrial	Unknown	Q08AH1	Homo sapiens
MMDBp0193979	Diacylglycerol O-acyltransferase 2	Enzyme	Q96PD7	Homo sapiens
MMDBp0193980	1-acyl-sn-glycerol-3-phosphate acyltransferase delta	Enzyme	Q9NRZ5	Homo sapiens
MMDBp0193981	2-acylglycerol O-acyltransferase 1	Enzyme	Q96PD6	Homo sapiens
MMDBp0193998	Isobutyryl-CoA dehydrogenase, mitochondrial	Unknown	Q9UKU7	Homo sapiens
MMDBp0193999	Acyl-CoA dehydrogenase family member 9, mitochondrial	Unknown	Q9H845	Homo sapiens
MMDBp0194042	Long-chain fatty acid transport protein 4	Enzyme	Q6P1M0	Homo sapiens
MMDBp0194068	Fatty acyl-CoA reductase 1	Enzyme	Q8WVX9	Homo sapiens
MMDBp0194069	Fatty acyl-CoA reductase 2	Enzyme	Q96K12	Homo sapiens
MMDBp0194074	Acyl-CoA wax alcohol acyltransferase 1	Enzyme	Q58HT5	Homo sapiens
MMDBp0194075	Acyl-CoA wax alcohol acyltransferase 2	Enzyme	Q6E213	Homo sapiens
MMDBp0194076	Diacylglycerol O-acyltransferase 2-like protein 6	Enzyme	Q6ZPD8	Homo sapiens
MMDBp0194077	Putative diacylglycerol O-acyltransferase 2-like protein 7	Enzyme	Q6IED9	Homo sapiens
MMDBp0194080	2-acylglycerol O-acyltransferase 3	Enzyme	Q86VF5	Homo sapiens
MMDBp0194083	Lysophospholipid acyltransferase 5	Enzyme	Q6P1A2	Homo sapiens
MMDBp0194085	Lysophosphatidylcholine acyltransferase 1	Unknown	Q8NF37	Homo sapiens
MMDBp0194104	Lysocardiolipin acyltransferase 1	Enzyme	Q6UWP7	Homo sapiens
MMDBp0191672	Lysophospholipid acyltransferase LPCAT4	Enzyme	Q643R3	Escherichia coli (strain K12)
MMDBp0194108	Glycerol-3-phosphate acyltransferase 3	Enzyme	Q53EU6	Homo sapiens
MMDBp0194143	Glycine N-acyltransferase	Enzyme	Q6IB77	Homo sapiens
MMDBp0194144	Glycine N-acyltransferase-like protein 1	Enzyme	Q969I3	Homo sapiens
MMDBp0194145	Glycine N-acyltransferase-like protein 2	Enzyme	Q8WU03	Homo sapiens
MMDBp0194159	Enoyl-CoA delta isomerase 2, mitochondrial	Enzyme	O75521	Homo sapiens
MMDBp0194177	Acyl-CoA synthetase family member 4	Enzyme	Q4L235	Homo sapiens
MMDBp0195030	Very long-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P49748	Homo sapiens
MMDBp0195031	Acyl-coenzyme A oxidase-like protein	Unknown	Q9NUZ1	Homo sapiens
MMDBp0195070	Acyl-coenzyme A synthetase ACSM6, mitochondrial	Unknown	Q6P461	Homo sapiens
MMDBp0195466	Acyl-coenzyme A synthetase ACSM2A, mitochondrial	Unknown	Q08AH3	Homo sapiens
MMDBp0195467	Acyl-coenzyme A synthetase ACSM2B, mitochondrial	Unknown	Q68CK6	Homo sapiens
MMDBp0195468	Acyl-coenzyme A synthetase ACSM3, mitochondrial	Unknown	Q53FZ2	Homo sapiens
MMDBp0195469	Acyl-coenzyme A synthetase ACSM5, mitochondrial	Unknown	Q6NUN0	Homo sapiens
MMDBp0195550	Peroxisomal coenzyme A diphosphatase NUDT7	Unknown	P0C024	Homo sapiens
MMDBp0195868	Acyl-coenzyme A synthetase ACSM4, mitochondrial	Unknown	P0C7M7	Homo sapiens
MMDBp0196217	Glycerol-3-phosphate acyltransferase 2, mitochondrial	Enzyme	Q6NUI2	Homo sapiens
MMDBp0196510	Peroxisomal D3,D2-enoyl-CoA isomerase isoform 1 variant	Unknown	Q53GC8	Homo sapiens
MMDBp0196511	Peroxisomal D3,D2-enoyl-CoA isomerase isoform 1 variant	Enzyme	Q53HG3	Homo sapiens
MMDBp0196512	Nef-associated protein 1	Enzyme	Q9BU70	Homo sapiens
MMDBp0196513	Peroxisomal D3,D2-enoyl-CoA isomerase isoform 1 variant	Enzyme	Q59E94	Homo sapiens
MMDBp0196514	Acyl-coenzyme A thioesterase 9, mitochondrial	Enzyme	Q9Y305	Homo sapiens
MMDBp0196515	Acyl-CoA synthetase family member 3, mitochondrial	Enzyme	Q4G176	Homo sapiens
MMDBp0196516	Acyl-coenzyme A thioesterase 1	Enzyme	Q86TX2	Homo sapiens
MMDBp0196517	Cytosolic acyl coenzyme A thioester hydrolase-like	Enzyme	Q6ZUV0	Homo sapiens
MMDBp0196518	Acyl-CoA synthetase family member 2, mitochondrial	Enzyme	Q96CM8	Homo sapiens
MMDBp0196519	Acyl-coenzyme A thioesterase 11	Enzyme	Q8WXI4	Homo sapiens
MMDBp0196520	Long-chain-fatty-acid--CoA ligase ACSBG2	Enzyme	Q5FVE4	Homo sapiens
MMDBp0196521	Long-chain-fatty-acid--CoA ligase ACSBG1	Enzyme	Q96GR2	Homo sapiens
MMDBp0196532	Golgi resident protein GCP60	Unknown	Q9H3P7	Homo sapiens
MMDBp0196533	Acyl-CoA-binding domain-containing protein 4	Unknown	Q8NC06	Homo sapiens
MMDBp0196534	Acyl-CoA-binding domain-containing protein 5	Unknown	Q5T8D3	Homo sapiens
MMDBp0196535	ACAD11 protein	Unknown	Q08AE9	Homo sapiens
MMDBp0196536	Putative uncharacterized protein HADHA	Unknown	Q53T69	Homo sapiens
MMDBp0196537	KIAA1996 protein	Unknown	Q8NCM9	Homo sapiens
MMDBp0196538	Benzodiazepine receptor ligand	Unknown	Q71U42	Homo sapiens
MMDBp0196539	Putative uncharacterized protein HADHA	Unknown	Q53TA2	Homo sapiens
MMDBp0196540	Acyl-CoA-binding domain-containing protein 6	Unknown	Q9BR61	Homo sapiens
MMDBp0196541	PECI protein	Unknown	Q6IBN4	Homo sapiens
MMDBp0196542	Acyl-Coenzyme A binding domain containing 5	Unknown	Q5T8E0	Homo sapiens
MMDBp0196543	Acyl-CoA-binding domain-containing protein 7	Unknown	Q8N6N7	Homo sapiens
MMDBp0196544	Fatty acid-binding protein, intestinal	Unknown	P12104	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000153	3-Oxodecanoyl-CoA	Octanoyl-CoA	acetyl-CoA acyltransferase 1	VMH; KEGG	1679347
MMDBr0001131	Caprylic acid	Octanoyl-CoA	acyl-CoA synthetase long-chain family member 3	VMH	30371894
MMDBr0001151	Palmityl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001152	Palmityl-CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001153	(2E)-Hexadecenoyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001154	Palmitoleyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001158	Trans-Octadec-2-enoyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001159	11-Octadecenoyl Coenzyme A	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001160	oleoyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001161	Linoleoyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001162	Alpha-Linolenoyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001163	Gamma-linolenoyl-CoA	Hydrogen peroxide	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001164	Gamma-linolenoyl-CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001165	Stearidonoyl CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001166	Stearidonoyl CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001190	Octanoyl-CoA	Acetyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344 3035565
MMDBr0001191	Malonyl-CoA	Decanoyl-CoA (N-C10:0CoA)	ELOVL fatty acid elongase 2	VMH	11756679 15507492 2669958
MMDBr0001196	Malonyl-CoA	Octanoyl-CoA	fatty acid synthase	VMH	11756679 15507492 2669958
MMDBr0002633	Octanoyl-CoA	(2E)-Octenoyl-CoA	mitochondrial trans-2-enoyl-CoA reductase	VMH	12654921
MMDBr0002634	Octanoyl-CoA	3-Oxodecanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	1121274 1679347 3194209 6378901 8241273
MMDBr0002635	L-Octanoylcarnitine	L-Carnitine	carnitine O-octanoyltransferase	VMH	1735445 1988962 2355017 6361812 7892212
MMDBr0002636	L-Carnitine	L-Octanoylcarnitine	carnitine O-octanoyltransferase	VMH	1735445 1988962 2355017 6361812 7892212
MMDBr0002961	Octanoyl-CoA	(2E)-Octenoyl-CoA	acyl-CoA oxidase 1, palmitoyl	VMH	17603022 1774065 3597357 6240978 7876265
MMDBr0005114	L-Carnitine	L-Octanoylcarnitine	carnitine palmitoyltransferase 1A (liver)	VMH	21083904 20413428
MMDBr0005177	(2E)-Decenoyl-CoA	Octanoyl-CoA	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005178	(2E)-Decenoyl-CoA	Octanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	20558530
MMDBr0005192	Decanoyl-CoA (N-C10:0CoA)	Octanoyl-CoA	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005193	Decanoyl-CoA (N-C10:0CoA)	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	11411544 HMDB01070
MMDBr0005305	Octanoyl-CoA	Hexanoyl-CoA	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005306	Octanoyl-CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	11411544 HMDB02845
MMDBr0007234	Octanoyl-CoA	3-Oxodecanoyl-CoA	Not Available	VMH	30371894
MMDBr0010030	Octanoyl-CoA	Hydrogen peroxide	acyl-CoA oxidase 1, palmitoyl	VMH	30371894
MMDBr0010056	Octanoyl-CoA	(2E)-Octenoyl-CoA	acyl-CoA dehydrogenase family, member 9	VMH	30371894

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	142	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	259	Pig ; Human feces; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle	Metabolic reconstruction
Bacteria	Actinobacteria	48	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	7	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Chondrus crispus	FooDB	Manually Annotated
Animal	Laminaria	FooDB	Manually Annotated
Animal	Haliotis	FooDB	Manually Annotated
Animal	Strombidae	FooDB	Manually Annotated
Animal	Clupea harengus harengus	FooDB	Manually Annotated
Animal	Undaria pinnatifida	FooDB	Manually Annotated
Animal	Peprilus triacanthus	FooDB	Manually Annotated
Animal	Rhodophyta	FooDB	Manually Annotated
Animal	Myoxocephalus	FooDB	Manually Annotated
Animal	Eucheuma	FooDB	Manually Annotated
Animal	Saccharina japonica	FooDB	Manually Annotated
Animal	Spirulina	FooDB	Manually Annotated
Animal	Lota lota	FooDB	Manually Annotated
Animal	Porphyra umbilicalis	FooDB	Manually Annotated
Plant	Moringa oleifera	FooDB	Manually Annotated
Plant	Pinus edulis	FooDB	Manually Annotated
Plant	Passiflora edulis	FooDB	Manually Annotated
Plant	Opuntia macrorhiza	FooDB	Manually Annotated
Plant	Vigna angularis	FooDB	Manually Annotated
Plant	Manilkara zapota	FooDB	Manually Annotated
Plant	Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant	Helianthus annuus	FooDB	Manually Annotated
Plant	Mentha spicata	FooDB	Manually Annotated
Plant	Corylus	FooDB	Manually Annotated
Plant	Malus	FooDB	Manually Annotated
Plant	Pisum sativum	FooDB	Manually Annotated
Plant	Sambucus nigra	FooDB	Manually Annotated
Plant	Allium cepa	FooDB	Manually Annotated
Plant	Juglans	FooDB	Manually Annotated
Plant	Mangifera indica	FooDB	Manually Annotated
Plant	Petroselinum crispum	FooDB	Manually Annotated
Plant	Ribes nigrum	FooDB	Manually Annotated
Plant	Zingiber officinale	FooDB	Manually Annotated
Plant	Chamaemelum nobile	FooDB	Manually Annotated
Plant	Illicium verum	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Laurus nobilis	FooDB	Manually Annotated
Plant	Auricularia auricula-judae	FooDB	Manually Annotated
Plant	Attalea speciosa	FooDB	Manually Annotated
Plant	Juglans ailanthifolia	FooDB	Manually Annotated
Plant	Melissa officinalis	FooDB	Manually Annotated
Plant	Hippophae rhamnoides	FooDB	Manually Annotated
Plant	Polygonum alpinum	FooDB	Manually Annotated
Plant	Brassica juncea	FooDB	Manually Annotated
Plant	Pediomelum esculentum	FooDB	Manually Annotated
Plant	Spinacia oleracea	FooDB	Manually Annotated
Plant	Auricularia polytricha	FooDB	Manually Annotated
Plant	Camellia oleifera	FooDB	Manually Annotated
Plant	Vaccinium corymbosum	FooDB	Manually Annotated
Plant	Chrysanthemum coronarium	FooDB	Manually Annotated
Plant	Eleocharis dulcis	FooDB	Manually Annotated
Plant	Thymus vulgaris	FooDB	Manually Annotated
Plant	Actinidia chinensis	FooDB	Manually Annotated
Plant	Carica papaya	FooDB	Manually Annotated
Plant	Pimenta dioica	FooDB	Manually Annotated
Plant	Medicago sativa	FooDB	Manually Annotated
Plant	Vigna mungo	FooDB	Manually Annotated
Plant	Rubus arcticus	FooDB	Manually Annotated
Plant	Agaricus bisporus	FooDB	Manually Annotated
Plant	Cajanus cajan	FooDB	Manually Annotated
Plant	Rumex articus	FooDB	Manually Annotated
Plant	Origanum majorana	FooDB	Manually Annotated
Plant	Armoracia rusticana	FooDB	Manually Annotated
Plant	Hibiscus sabdariffa	FooDB	Manually Annotated
Plant	Benincasa hispida	FooDB	Manually Annotated
Plant	Prunus persica	FooDB	Manually Annotated
Plant	Canarium ovatum	FooDB	Manually Annotated
Plant	Ribes aureum var. villosum	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant	Foeniculum vulgare	FooDB	Manually Annotated
Plant	Phoenix dactylifera	FooDB	Manually Annotated
Plant	Vaccinium macrocarpon	FooDB	Manually Annotated
Plant	Arctium lappa	FooDB	Manually Annotated
Plant	Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Juglans cinerea	FooDB	Manually Annotated
Plant	Prunus cerasus	FooDB	Manually Annotated
Plant	Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant	Rosmarinus officinalis	FooDB	Manually Annotated
Plant	Artocarpus altilis	FooDB	Manually Annotated
Plant	Citrus x paradisi	FooDB	Manually Annotated
Plant	Vigna unguiculata	FooDB	Manually Annotated
Plant	Cynara scolymus	FooDB	Manually Annotated
Plant	Cyathea	FooDB	Manually Annotated
Plant	Metroxylon sagu	FooDB	Manually Annotated
Plant	Vitis rotundifolia	FooDB	Manually Annotated
Plant	Brosimum alicastrum	FooDB	Manually Annotated
Plant	Ficus carica	FooDB	Manually Annotated
Plant	Lentinus edodes	FooDB	Manually Annotated
Plant	Psidium cattleianum	FooDB	Manually Annotated
Plant	Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant	Castanea mollissima	FooDB	Manually Annotated
Plant	Lepidium sativum	FooDB	Manually Annotated
Plant	Morus	FooDB	Manually Annotated
Plant	Helianthus tuberosus	FooDB	Manually Annotated
Plant	Phytolacca americana	FooDB	Manually Annotated
Plant	Grifola frondosa	FooDB	Manually Annotated
Plant	Vitis labrusca	FooDB	Manually Annotated
Plant	Tetragonia tetragonioides	FooDB	Manually Annotated
Plant	Artemisia vulgaris	FooDB	Manually Annotated
Plant	Cucumis metuliferus	FooDB	Manually Annotated
Plant	Nephelium lappaceum	FooDB	Manually Annotated
Plant	Myrica	FooDB	Manually Annotated
Plant	Castanea crenata	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Corylus avellana	FooDB	Manually Annotated
Plant	Litchi chinensis	FooDB	Manually Annotated
Plant	Juglans regia	FooDB	Manually Annotated
Plant	Quercus	FooDB	Manually Annotated
Plant	Trigonella foenum-graecum	FooDB	Manually Annotated
Plant	Vaccinium angustifolium	FooDB	Manually Annotated
Plant	Malpighia emarginata	FooDB	Manually Annotated
Plant	Physalis	FooDB	Manually Annotated
Plant	Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant	Thelesperma	FooDB	Manually Annotated
Plant	Brassica napus	FooDB	Manually Annotated
Plant	Asparagus officinalis	FooDB	Manually Annotated
Plant	Chamerion angustifolium	FooDB	Manually Annotated
Plant	Levisticum officinale	FooDB	Manually Annotated
Plant	Pimpinella anisum	FooDB	Manually Annotated
Plant	Vaccinium elliottii	FooDB	Manually Annotated
Plant	Artemisia dracunculus	FooDB	Manually Annotated
Plant	Matricaria recutita	FooDB	Manually Annotated
Plant	Citrus aurantiifolia	FooDB	Manually Annotated
Plant	Ziziphus zizyphus	FooDB	Manually Annotated
Plant	Lactuca sativa	FooDB	Manually Annotated
Plant	Dimocarpus longan	FooDB	Manually Annotated
Plant	Eragrostis tef	FooDB	Manually Annotated
Plant	Salvia hispanica	FooDB	Manually Annotated
Plant	Pistacia vera	FooDB	Manually Annotated
Plant	Cynara cardunculus	FooDB	Manually Annotated
Plant	Vitellaria paradoxa	FooDB	Manually Annotated
Plant	Pangium edule	FooDB	Manually Annotated
Plant	Malus pumila	FooDB	Manually Annotated
Plant	Allium	FooDB	Manually Annotated
Plant	Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant	Punica granatum	FooDB	Manually Annotated
Plant	Agave	FooDB	Manually Annotated
Plant	Hedysarum alpinum	FooDB	Manually Annotated
Plant	Diospyros	FooDB	Manually Annotated
Plant	Vigna aconitifolia	FooDB	Manually Annotated
Plant	Amaranthus	FooDB	Manually Annotated
Plant	Gossypium	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Beta vulgaris	FooDB	Manually Annotated
Plant	Mammea americana	FooDB	Manually Annotated
Plant	Brassica alboglabra	FooDB	Manually Annotated
Plant	Annona squamosa	FooDB	Manually Annotated
Plant	Apium graveolens var. dulce	FooDB	Manually Annotated
Plant	Vitis	FooDB	Manually Annotated
Plant	Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant	Basella alba	FooDB	Manually Annotated
Plant	Cucumis sativus	FooDB	Manually Annotated
Plant	Citrus latifolia	FooDB	Manually Annotated
Plant	Carya illinoinensis	FooDB	Manually Annotated
Plant	Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant	Byrsonima crassifolia	FooDB	Manually Annotated
Plant	Capsicum pubescens	FooDB	Manually Annotated
Plant	Cinnamomum aromaticum	FooDB	Manually Annotated
Plant	Ribes rubrum	FooDB	Manually Annotated
Plant	Crateva religiosa	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Vitis aestivalis	FooDB	Manually Annotated
Plant	Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant	Eugenia javanica	FooDB	Manually Annotated
Plant	Portulaca oleracea	FooDB	Manually Annotated
Plant	Ipomoea batatas	FooDB	Manually Annotated
Plant	Mentha arvensis	FooDB	Manually Annotated
Plant	Pastinaca sativa	FooDB	Manually Annotated
Plant	Cucurbita maxima	FooDB	Manually Annotated
Plant	Vaccinium stamineum	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant	Chenopodium album	FooDB	Manually Annotated
Plant	Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant	Allium ampeloprasum	FooDB	Manually Annotated
Plant	Brassica oleracea	FooDB	Manually Annotated
Plant	Sechium edule	FooDB	Manually Annotated
Plant	Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant	Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant	Diospyros virginiana	FooDB	Manually Annotated
Plant	Origanum x majoricum	FooDB	Manually Annotated
Plant	Rubus x loganobaccus	FooDB	Manually Annotated
Plant	Tragopogon porrifolius	FooDB	Manually Annotated
Plant	Taraxacum officinale	FooDB	Manually Annotated
Plant	Rumex	FooDB	Manually Annotated
Plant	Allium ascalonicum	FooDB	Manually Annotated
Plant	Curcuma longa	FooDB	Manually Annotated
Plant	Rubus chamaemorus	FooDB	Manually Annotated
Plant	Elettaria cardamomum	FooDB	Manually Annotated
Plant	Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant	Ananas comosus	FooDB	Manually Annotated
Plant	Persea americana	FooDB	Manually Annotated
Plant	Amelanchier alnifolia	FooDB	Manually Annotated
Plant	Eugenia uniflora	FooDB	Manually Annotated
Plant	Annona reticulata	FooDB	Manually Annotated
Plant	Cichorium intybus	FooDB	Manually Annotated
Plant	Sesbania bispinosa	FooDB	Manually Annotated
Plant	Chenopodium quinoa	FooDB	Manually Annotated
Plant	Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant	Ribes x nidigrolaria	FooDB	Manually Annotated
Plant	Garcinia mangostana	FooDB	Manually Annotated
Plant	Cucumis melo	FooDB	Manually Annotated
Plant	Dioscorea pentaphylla	FooDB	Manually Annotated
Plant	Corchorus olitorius	FooDB	Manually Annotated
Plant	Juglans nigra	FooDB	Manually Annotated
Plant	Lathyrus sativus	FooDB	Manually Annotated
Plant	Allium tuberosum	FooDB	Manually Annotated
Plant	Cinnamomum verum	FooDB	Manually Annotated
Plant	Glycine max	FooDB	Manually Annotated
Plant	Gaylussacia baccata	FooDB	Manually Annotated
Plant	Petasites japonicus	FooDB	Manually Annotated
Plant	Prunus tomentosa	FooDB	Manually Annotated
Plant	Ocimum basilicum	FooDB	Manually Annotated
Plant	Mentha x piperita	FooDB	Manually Annotated
Plant	Maranta arundinacea	FooDB	Manually Annotated
Plant	Matteuccia struthiopteris	FooDB	Manually Annotated
Plant	Cucurbita moschata	FooDB	Manually Annotated
Plant	Macadamia	FooDB	Manually Annotated
Plant	Tilia	FooDB	Manually Annotated
Plant	Citrus limon	FooDB	Manually Annotated
Plant	Vaccinium myrtilloides	FooDB	Manually Annotated
Plant	Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant	Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant	Papaver	FooDB	Manually Annotated
Plant	Rosa	FooDB	Manually Annotated
Plant	Nelumbo	FooDB	Manually Annotated
Plant	Brassica oleracea var. conica	FooDB	Manually Annotated
Plant	Sesamum orientale	FooDB	Manually Annotated
Plant	Annona cherimola	FooDB	Manually Annotated
Plant	Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant	Brassica rapa	FooDB	Manually Annotated
Plant	Lippia graveolens	FooDB	Manually Annotated
Plant	Prunus	FooDB	Manually Annotated
Plant	Capparis spinosa	FooDB	Manually Annotated
Plant	Citrus sinensis	FooDB	Manually Annotated
Plant	Lens culinaris	FooDB	Manually Annotated
Plant	Vaccinium deliciosum	FooDB	Manually Annotated
Plant	Phaseolus lunatus	FooDB	Manually Annotated
Plant	Artocarpus heterophyllus	FooDB	Manually Annotated
Plant	Prunus virginiana	FooDB	Manually Annotated
Plant	Musa acuminata	FooDB	Manually Annotated
Plant	Citrullus lanatus	FooDB	Manually Annotated
Plant	Linum usitatissimum	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant	Macadamia tetraphylla	FooDB	Manually Annotated
Plant	Phyllostachys edulis	FooDB	Manually Annotated
Plant	Lagenaria siceraria	FooDB	Manually Annotated
Plant	Prunus domestica	FooDB	Manually Annotated
Plant	Prunus armeniaca	FooDB	Manually Annotated
Plant	Carum carvi	FooDB	Manually Annotated
Plant	Allium schoenoprasum	FooDB	Manually Annotated
Plant	Carissa macrocarpa	FooDB	Manually Annotated
Plant	Citrus reticulata	FooDB	Manually Annotated
Plant	Satureja hortensis	FooDB	Manually Annotated
Plant	Averrhoa carambola	FooDB	Manually Annotated
Plant	Brassica rapa var. rapa	FooDB	Manually Annotated
Plant	Sorbus aucuparia	FooDB	Manually Annotated
Plant	Anethum graveolens	FooDB	Manually Annotated
Plant	Nelumbo nucifera	FooDB	Manually Annotated
Plant	Coriandrum sativum	FooDB	Manually Annotated
Plant	Bertholletia excelsa	FooDB	Manually Annotated
Plant	Brassica oleracea var. costata	FooDB	Manually Annotated
Plant	Panax	FooDB	Manually Annotated
Plant	Ceratonia siliqua	FooDB	Manually Annotated
Plant	Cymbopogon citratus	FooDB	Manually Annotated
Plant	Luffa aegyptiaca	FooDB	Manually Annotated
Plant	Anacardium occidentale	FooDB	Manually Annotated
Plant	Carthamus tinctorius	FooDB	Manually Annotated
Plant	Rubus occidentalis	FooDB	Manually Annotated
Plant	Vigna umbellata	FooDB	Manually Annotated
Plant	Cicer arietinum	FooDB	Manually Annotated
Plant	Allium fistulosum	FooDB	Manually Annotated
Plant	Capsicum	FooDB	Manually Annotated
Plant	Vaccinium alaskaense	FooDB	Manually Annotated
Plant	Lupinus	FooDB	Manually Annotated
Plant	Tilia cordata	FooDB	Manually Annotated
Plant	Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant	Camellia sinensis	FooDB	Manually Annotated
Plant	Durio zibethinus	FooDB	Manually Annotated
Plant	Eriobotrya japonica	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. lycopersicum	FooDB	Manually Annotated
Plant	Brassica napus var. pabularia	FooDB	Manually Annotated
Plant	Oenothera biennis	FooDB	Manually Annotated
Plant	Diospyros kaki	FooDB	Manually Annotated
Plant	Ribes glandulosum	FooDB	Manually Annotated
Plant	Virola surinamensis	FooDB	Manually Annotated
Plant	Verbena officinalis	FooDB	Manually Annotated
Plant	Phaseolus vulgaris	FooDB	Manually Annotated
Plant	Theobroma cacao	FooDB	Manually Annotated
Plant	Daucus carota ssp. sativus	FooDB	Manually Annotated
Plant	Vaccinium oxycoccos	FooDB	Manually Annotated
Plant	Rumex acetosa	FooDB	Manually Annotated
Plant	Syzygium aromaticum	FooDB	Manually Annotated
Plant	Pyrus pyrifolia	FooDB	Manually Annotated
Plant	Vaccinium myrtillus	FooDB	Manually Annotated
Plant	Vaccinium parvifolium	FooDB	Manually Annotated
Plant	Aloysia triphylla	FooDB	Manually Annotated
Plant	Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant	Capsicum chinense	FooDB	Manually Annotated
Plant	Vicia faba	FooDB	Manually Annotated
Plant	Vaccinium reticulatum	FooDB	Manually Annotated
Plant	Solanum quitoense	FooDB	Manually Annotated
Plant	Ginkgo biloba	FooDB	Manually Annotated
Plant	Theobroma grandiflorum	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant	Flammulina velutipes	FooDB	Manually Annotated
Plant	Satureja montana	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Vitis vinifera	FooDB	Manually Annotated
Plant	Citrus japonica	FooDB	Manually Annotated
Plant	Prunus avium	FooDB	Manually Annotated
Plant	Perideridia oregana	FooDB	Manually Annotated
Plant	Vaccinium arboreum	FooDB	Manually Annotated
Plant	Pouteria sapota	FooDB	Manually Annotated
Plant	Wasabia japonica	FooDB	Manually Annotated
Plant	Piper nigrum	FooDB	Manually Annotated
Plant	Origanum onites	FooDB	Manually Annotated
Plant	Capsicum annuum	FooDB	Manually Annotated
Plant	Origanum vulgare	FooDB	Manually Annotated
Plant	Viburnum edule	FooDB	Manually Annotated
Plant	Dioscorea	FooDB	Manually Annotated
Plant	Brassica oleracea var. italica	FooDB	Manually Annotated
Plant	Momordica charantia	FooDB	Manually Annotated
Plant	Vaccinium uliginosum	FooDB	Manually Annotated
Plant	Castanea	FooDB	Manually Annotated
Plant	Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant	Pleurotus ostreatus	FooDB	Manually Annotated
Plant	Cirsium	FooDB	Manually Annotated
Plant	Solanum melongena	FooDB	Manually Annotated
Plant	Opuntia	FooDB	Manually Annotated
Plant	Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant	Colocasia esculenta	FooDB	Manually Annotated
Plant	Prunus persica var. persica	FooDB	Manually Annotated
Plant	Anthriscus cerefolium	FooDB	Manually Annotated
Plant	Nuphar lutea	FooDB	Manually Annotated
Plant	Myristica fragrans	FooDB	Manually Annotated
Plant	Pachyrhizus erosus	FooDB	Manually Annotated
Plant	Lupinus albus	FooDB	Manually Annotated
Plant	Cichorium endivia	FooDB	Manually Annotated
Plant	Apium graveolens	FooDB	Manually Annotated
Plant	Elaeis	FooDB	Manually Annotated
Plant	Cinnamomum	FooDB	Manually Annotated
Plant	Ribes uva-crispa	FooDB	Manually Annotated
Plant	Feijoa sellowiana	FooDB	Manually Annotated
Plant	Dysphania ambrosioides	FooDB	Manually Annotated
Plant	Raphanus sativus var. niger	FooDB	Manually Annotated
Plant	Photinia melanocarpa	FooDB	Manually Annotated
Plant	Salvia officinalis	FooDB	Manually Annotated
Plant	Rheum rhabarbarum	FooDB	Manually Annotated
Plant	Vaccinium	FooDB	Manually Annotated
Plant	Lablab purpureus	FooDB	Manually Annotated
Plant	Crocus sativus	FooDB	Manually Annotated
Plant	Citrus maxima	FooDB	Manually Annotated
Plant	Syzygium jambos	FooDB	Manually Annotated
Plant	Salix pulchra	FooDB	Manually Annotated
Plant	Castanea sativa	FooDB	Manually Annotated
Plant	Cydonia oblonga	FooDB	Manually Annotated
Plant	Annona muricata	FooDB	Manually Annotated
Plant	Fagus	FooDB	Manually Annotated
Plant	Cucurbita	FooDB	Manually Annotated
Plant	Opuntia cochenillifera	FooDB	Manually Annotated
Plant	Vaccinium ovatum	FooDB	Manually Annotated
Plant	Cocos nucifera	FooDB	Manually Annotated
Plant	Phaseolus coccineus	FooDB	Manually Annotated
Plant	Thymus pulegioides	FooDB	Manually Annotated
Plant	Tamarindus indica	FooDB	Manually Annotated
Plant	Mespilus germanica	FooDB	Manually Annotated
Plant	Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Mentha aquatica	FooDB	Manually Annotated
Plant	Salvia elegans	FooDB	Manually Annotated
Plant	Mentha	FooDB	Manually Annotated
Plant	Sagittaria latifolia	FooDB	Manually Annotated
Plant	Solanum tuberosum	FooDB	Manually Annotated
Plant	Olea europaea	FooDB	Manually Annotated
Plant	Sambucus	FooDB	Manually Annotated
Plant	Pinus	FooDB	Manually Annotated
Plant	Psidium guajava	FooDB	Manually Annotated
Plant	Syzygium cumini	FooDB	Manually Annotated
Plant	Tilia tomentosa	FooDB	Manually Annotated
Plant	Typha angustifolia	FooDB	Manually Annotated
Plant	Daucus carota	FooDB	Manually Annotated
Plant	Empetrum nigrum	FooDB	Manually Annotated
Plant	Valerianella locusta	FooDB	Manually Annotated
Plant	Myrica rubra	FooDB	Manually Annotated
Plant	Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant	Sisymbrium	FooDB	Manually Annotated
Plant	Vanilla	FooDB	Manually Annotated
Plant	Carya	FooDB	Manually Annotated
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant	Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant	Vigna radiata	FooDB	Manually Annotated
Plant	Borago officinalis	FooDB	Manually Annotated
Plant	Raphanus sativus	FooDB	Manually Annotated
Plant	Prunus dulcis	FooDB	Manually Annotated
Plant	Hyssopus officinalis	FooDB	Manually Annotated
Plant	Manihot esculenta	FooDB	Manually Annotated
Plant	Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant	Scorzonera hispanica	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant	Angelica keiskei	FooDB	Manually Annotated
Plant	Ipomoea aquatica	FooDB	Manually Annotated
Plant	Musa x paradisiaca	FooDB	Manually Annotated
Plant	Cuminum cyminum	FooDB	Manually Annotated
Plant	Rubus spectabilis	FooDB	Manually Annotated
Plant	Allium sativum	FooDB	Manually Annotated
Plant	Arachis hypogaea	FooDB	Manually Annotated
Plant	Rubus idaeus	FooDB	Manually Annotated
Plant	Cantharellus cibarius	FooDB	Manually Annotated
Plant	Sinapis alba	FooDB	Manually Annotated
Plant	Fragaria x ananassa	FooDB	Manually Annotated
Plant	Pyrus communis	FooDB	Manually Annotated
Plant	Brassica ruvo	FooDB	Manually Annotated
Plant	Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant	Morus nigra	FooDB	Manually Annotated
Plant	Solanum lycopersicum	FooDB	Manually Annotated
Plant	Abelmoschus esculentus	FooDB	Manually Annotated

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
Human Fibroblasts	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0001070

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022409

KNApSAcK ID

Not Available

Chemspider ID

371

KEGG Compound ID

C01944

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

15533

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Parker AR: Binding of the human "electron transferring flavoprotein" (ETF) to the medium chain acyl-CoA dehydrogenase (MCAD) involves an arginine and histidine residue. J Enzyme Inhib Med Chem. 2003 Oct;18(5):453-62. doi: 10.1080/1475636031000138741. [PubMed:14692513 ]
Gargus JJ, Boyle K, Bocian M, Roe DS, Vianey-Saban C, Roe CR: Respiratory complex II defect in siblings associated with a symptomatic secondary block in fatty acid oxidation. J Inherit Metab Dis. 2003;26(7):659-70. doi: 10.1023/b:boli.0000005659.52200.c1. [PubMed:14707514 ]
Partanen ST, Novikov DK, Popov AN, Mursula AM, Hiltunen JK, Wierenga RK: The 1.3 A crystal structure of human mitochondrial Delta3-Delta2-enoyl-CoA isomerase shows a novel mode of binding for the fatty acyl group. J Mol Biol. 2004 Sep 24;342(4):1197-208. doi: 10.1016/j.jmb.2004.07.039. [PubMed:15351645 ]
Schowalter DB, Matern D, Vockley J: In vitro correction of medium chain acyl CoA dehydrogenase deficiency with a recombinant adenoviral vector. Mol Genet Metab. 2005 Jun;85(2):88-95. doi: 10.1016/j.ymgme.2005.02.006. Epub 2005 Mar 19. [PubMed:15896652 ]

Showing metabocard for Octanoyl-CoA (MMDBc0029544)

MOL for #<Metabolite:0x00007fdb441bf888>

3D MOL for #<Metabolite:0x00007fdb441bf888>

3D SDF for #<Metabolite:0x00007fdb441bf888>

3D-SDF for #<Metabolite:0x00007fdb441bf888>

PDB for #<Metabolite:0x00007fdb441bf888>

3D PDB for #<Metabolite:0x00007fdb441bf888>

SMILES for #<Metabolite:0x00007fdb441bf888>

INCHI for #<Metabolite:0x00007fdb441bf888>

Structure for #<Metabolite:0x00007fdb441bf888>

3D Structure for #<Metabolite:0x00007fdb441bf888>