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

2022-08-31 13:43:01 UTC

MiMeDB 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
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 18 19  1  0
 19 20  2  0
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 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
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 35 36  1  0
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 40 41  1  0
 41 42  2  0
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 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
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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

Chemical Formula

C₂₉H₅₀N₇O₁₇P₃S

Average Molecular Weight

893.73

Monoisotopic Molecular Weight

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)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		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

Proteins

#<MetaboliteProteinLink:0x000055b76c7886a0>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	142	Human Feces; Human ; Pig	Unknown; Metabolic reconstruction;
	Firmicutes	259	Pig ; Human Feces; Human ; Cattle	Metabolic reconstruction
	Actinobacteria	48	Human Feces; Human	Metabolic reconstruction;
	Synergistetes	4	Human Feces	Metabolic reconstruction
	Spirochaetes	1	Human Feces	Metabolic reconstruction
	Bacteroidetes	7	Human Feces	Metabolic reconstruction
	Thaumarchaeota	1	Human Feces	Metabolic reconstruction
	Fusobacteria	19	Human Feces; Human	Metabolic reconstruction
	Euryarchaeota	4	Human Feces; Cattle	Metabolic reconstruction
	Planctomycetes	1	Human Feces	Metabolic reconstruction
	Crenarchaeota	1	Human Feces	Metabolic reconstruction
Fungi	Ascomycota	2	Human Feces	; Unknown

Exposure Sources

Source Type	Species	Data Source	Reference	Details
Animal	Chondrus crispus	FooDB	31437929	details
Animal	Laminaria	FooDB	31437929	details
Animal	Haliotis	FooDB	31437929	details
Animal	Strombidae	FooDB	31437929	details
Animal	Clupea harengus harengus	FooDB	31437929	details
Animal	Undaria pinnatifida	FooDB	31437929	details
Animal	Peprilus triacanthus	FooDB	31437929	details
Animal	Rhodophyta	FooDB	31437929	details
Animal	Myoxocephalus	FooDB	31437929	details
Animal	Eucheuma	FooDB	31437929	details
Animal	Saccharina japonica	FooDB	31437929	details
Animal	Spirulina	FooDB	31437929	details
Animal	Lota lota	FooDB	31437929	details
Animal	Porphyra umbilicalis	FooDB	31437929	details
Plant	Moringa oleifera	FooDB	31437929	details
Plant	Pinus edulis	FooDB	31437929	details
Plant	Passiflora edulis	FooDB	31437929	details
Plant	Opuntia macrorhiza	FooDB	31437929	details
Plant	Vigna angularis	FooDB	31437929	details
Plant	Manilkara zapota	FooDB	31437929	details
Plant	Cucurbita pepo var. clypeata	FooDB	31437929	details
Plant	Helianthus annuus	FooDB	31437929	details
Plant	Mentha spicata	FooDB	31437929	details
Plant	Corylus	FooDB	31437929	details
Plant	Malus	FooDB	31437929	details
Plant	Pisum sativum	FooDB	31437929	details
Plant	Sambucus nigra	FooDB	31437929	details
Plant	Allium cepa	FooDB	31437929	details
Plant	Juglans	FooDB	31437929	details
Plant	Mangifera indica	FooDB	31437929	details
Plant	Petroselinum crispum	FooDB	31437929	details
Plant	Ribes nigrum	FooDB	31437929	details
Plant	Zingiber officinale	FooDB	31437929	details
Plant	Chamaemelum nobile	FooDB	31437929	details
Plant	Illicium verum	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Laurus nobilis	FooDB	31437929	details
Plant	Auricularia auricula-judae	FooDB	31437929	details
Plant	Attalea speciosa	FooDB	31437929	details
Plant	Juglans ailanthifolia	FooDB	31437929	details
Plant	Melissa officinalis	FooDB	31437929	details
Plant	Hippophae rhamnoides	FooDB	31437929	details
Plant	Polygonum alpinum	FooDB	31437929	details
Plant	Brassica juncea	FooDB	31437929	details
Plant	Pediomelum esculentum	FooDB	31437929	details
Plant	Spinacia oleracea	FooDB	31437929	details
Plant	Auricularia polytricha	FooDB	31437929	details
Plant	Camellia oleifera	FooDB	31437929	details
Plant	Vaccinium corymbosum	FooDB	31437929	details
Plant	Chrysanthemum coronarium	FooDB	31437929	details
Plant	Eleocharis dulcis	FooDB	31437929	details
Plant	Thymus vulgaris	FooDB	31437929	details
Plant	Actinidia chinensis	FooDB	31437929	details
Plant	Carica papaya	FooDB	31437929	details
Plant	Pimenta dioica	FooDB	31437929	details
Plant	Medicago sativa	FooDB	31437929	details
Plant	Vigna mungo	FooDB	31437929	details
Plant	Rubus arcticus	FooDB	31437929	details
Plant	Agaricus bisporus	FooDB	31437929	details
Plant	Cajanus cajan	FooDB	31437929	details
Plant	Rumex articus	FooDB	31437929	details
Plant	Origanum majorana	FooDB	31437929	details
Plant	Armoracia rusticana	FooDB	31437929	details
Plant	Hibiscus sabdariffa	FooDB	31437929	details
Plant	Benincasa hispida	FooDB	31437929	details
Plant	Prunus persica	FooDB	31437929	details
Plant	Canarium ovatum	FooDB	31437929	details
Plant	Ribes aureum var. villosum	FooDB	31437929	details
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929	details
Plant	Brassica oleracea var. gemmifera	FooDB	31437929	details
Plant	Foeniculum vulgare	FooDB	31437929	details
Plant	Phoenix dactylifera	FooDB	31437929	details
Plant	Vaccinium macrocarpon	FooDB	31437929	details
Plant	Arctium lappa	FooDB	31437929	details
Plant	Brassica oleracea var. gongylodes	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Juglans cinerea	FooDB	31437929	details
Plant	Prunus cerasus	FooDB	31437929	details
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929	details
Plant	Rosmarinus officinalis	FooDB	31437929	details
Plant	Artocarpus altilis	FooDB	31437929	details
Plant	Citrus x paradisi	FooDB	31437929	details
Plant	Vigna unguiculata	FooDB	31437929	details
Plant	Cynara scolymus	FooDB	31437929	details
Plant	Cyathea	FooDB	31437929	details
Plant	Metroxylon sagu	FooDB	31437929	details
Plant	Vitis rotundifolia	FooDB	31437929	details
Plant	Brosimum alicastrum	FooDB	31437929	details
Plant	Ficus carica	FooDB	31437929	details
Plant	Lentinus edodes	FooDB	31437929	details
Plant	Psidium cattleianum	FooDB	31437929	details
Plant	Beta vulgaris var. rubra	FooDB	31437929	details
Plant	Castanea mollissima	FooDB	31437929	details
Plant	Lepidium sativum	FooDB	31437929	details
Plant	Morus	FooDB	31437929	details
Plant	Helianthus tuberosus	FooDB	31437929	details
Plant	Phytolacca americana	FooDB	31437929	details
Plant	Grifola frondosa	FooDB	31437929	details
Plant	Vitis labrusca	FooDB	31437929	details
Plant	Tetragonia tetragonioides	FooDB	31437929	details
Plant	Artemisia vulgaris	FooDB	31437929	details
Plant	Cucumis metuliferus	FooDB	31437929	details
Plant	Nephelium lappaceum	FooDB	31437929	details
Plant	Myrica	FooDB	31437929	details
Plant	Castanea crenata	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Corylus avellana	FooDB	31437929	details
Plant	Litchi chinensis	FooDB	31437929	details
Plant	Juglans regia	FooDB	31437929	details
Plant	Quercus	FooDB	31437929	details
Plant	Trigonella foenum-graecum	FooDB	31437929	details
Plant	Vaccinium angustifolium	FooDB	31437929	details
Plant	Malpighia emarginata	FooDB	31437929	details
Plant	Physalis	FooDB	31437929	details
Plant	Brassica oleracea var. sabauda	FooDB	31437929	details
Plant	Thelesperma	FooDB	31437929	details
Plant	Brassica napus	FooDB	31437929	details
Plant	Asparagus officinalis	FooDB	31437929	details
Plant	Chamerion angustifolium	FooDB	31437929	details
Plant	Levisticum officinale	FooDB	31437929	details
Plant	Pimpinella anisum	FooDB	31437929	details
Plant	Vaccinium elliottii	FooDB	31437929	details
Plant	Artemisia dracunculus	FooDB	31437929	details
Plant	Matricaria recutita	FooDB	31437929	details
Plant	Citrus aurantiifolia	FooDB	31437929	details
Plant	Ziziphus zizyphus	FooDB	31437929	details
Plant	Lactuca sativa	FooDB	31437929	details
Plant	Dimocarpus longan	FooDB	31437929	details
Plant	Eragrostis tef	FooDB	31437929	details
Plant	Salvia hispanica	FooDB	31437929	details
Plant	Pistacia vera	FooDB	31437929	details
Plant	Cynara cardunculus	FooDB	31437929	details
Plant	Vitellaria paradoxa	FooDB	31437929	details
Plant	Pangium edule	FooDB	31437929	details
Plant	Malus pumila	FooDB	31437929	details
Plant	Allium	FooDB	31437929	details
Plant	Brassica oleracea var. viridis	FooDB	31437929	details
Plant	Punica granatum	FooDB	31437929	details
Plant	Agave	FooDB	31437929	details
Plant	Hedysarum alpinum	FooDB	31437929	details
Plant	Diospyros	FooDB	31437929	details
Plant	Vigna aconitifolia	FooDB	31437929	details
Plant	Amaranthus	FooDB	31437929	details
Plant	Gossypium	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Beta vulgaris	FooDB	31437929	details
Plant	Mammea americana	FooDB	31437929	details
Plant	Brassica alboglabra	FooDB	31437929	details
Plant	Annona squamosa	FooDB	31437929	details
Plant	Apium graveolens var. dulce	FooDB	31437929	details
Plant	Vitis	FooDB	31437929	details
Plant	Xanthosoma sagittifolium	FooDB	31437929	details
Plant	Basella alba	FooDB	31437929	details
Plant	Cucumis sativus	FooDB	31437929	details
Plant	Citrus latifolia	FooDB	31437929	details
Plant	Carya illinoinensis	FooDB	31437929	details
Plant	Capsicum baccatum var. baccatum	FooDB	31437929	details
Plant	Byrsonima crassifolia	FooDB	31437929	details
Plant	Capsicum pubescens	FooDB	31437929	details
Plant	Cinnamomum aromaticum	FooDB	31437929	details
Plant	Ribes rubrum	FooDB	31437929	details
Plant	Crateva religiosa	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Vitis aestivalis	FooDB	31437929	details
Plant	Brassica rapa var. chinensis	FooDB	31437929	details
Plant	Eugenia javanica	FooDB	31437929	details
Plant	Portulaca oleracea	FooDB	31437929	details
Plant	Ipomoea batatas	FooDB	31437929	details
Plant	Mentha arvensis	FooDB	31437929	details
Plant	Pastinaca sativa	FooDB	31437929	details
Plant	Cucurbita maxima	FooDB	31437929	details
Plant	Vaccinium stamineum	FooDB	31437929	details
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929	details
Plant	Chenopodium album	FooDB	31437929	details
Plant	Psophocarpus tetragonolobus	FooDB	31437929	details
Plant	Allium ampeloprasum	FooDB	31437929	details
Plant	Brassica oleracea	FooDB	31437929	details
Plant	Sechium edule	FooDB	31437929	details
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929	details
Plant	Grataegosorbus mitschurinii	FooDB	31437929	details
Plant	Diospyros virginiana	FooDB	31437929	details
Plant	Origanum x majoricum	FooDB	31437929	details
Plant	Rubus x loganobaccus	FooDB	31437929	details
Plant	Tragopogon porrifolius	FooDB	31437929	details
Plant	Taraxacum officinale	FooDB	31437929	details
Plant	Rumex	FooDB	31437929	details
Plant	Allium ascalonicum	FooDB	31437929	details
Plant	Curcuma longa	FooDB	31437929	details
Plant	Rubus chamaemorus	FooDB	31437929	details
Plant	Elettaria cardamomum	FooDB	31437929	details
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929	details
Plant	Ananas comosus	FooDB	31437929	details
Plant	Persea americana	FooDB	31437929	details
Plant	Amelanchier alnifolia	FooDB	31437929	details
Plant	Eugenia uniflora	FooDB	31437929	details
Plant	Annona reticulata	FooDB	31437929	details
Plant	Cichorium intybus	FooDB	31437929	details
Plant	Sesbania bispinosa	FooDB	31437929	details
Plant	Chenopodium quinoa	FooDB	31437929	details
Plant	Brassica oleracea var. botrytis	FooDB	31437929	details
Plant	Ribes x nidigrolaria	FooDB	31437929	details
Plant	Garcinia mangostana	FooDB	31437929	details
Plant	Cucumis melo	FooDB	31437929	details
Plant	Dioscorea pentaphylla	FooDB	31437929	details
Plant	Corchorus olitorius	FooDB	31437929	details
Plant	Juglans nigra	FooDB	31437929	details
Plant	Lathyrus sativus	FooDB	31437929	details
Plant	Allium tuberosum	FooDB	31437929	details
Plant	Cinnamomum verum	FooDB	31437929	details
Plant	Glycine max	FooDB	31437929	details
Plant	Gaylussacia baccata	FooDB	31437929	details
Plant	Petasites japonicus	FooDB	31437929	details
Plant	Prunus tomentosa	FooDB	31437929	details
Plant	Ocimum basilicum	FooDB	31437929	details
Plant	Mentha x piperita	FooDB	31437929	details
Plant	Maranta arundinacea	FooDB	31437929	details
Plant	Matteuccia struthiopteris	FooDB	31437929	details
Plant	Cucurbita moschata	FooDB	31437929	details
Plant	Macadamia	FooDB	31437929	details
Plant	Tilia	FooDB	31437929	details
Plant	Citrus limon	FooDB	31437929	details
Plant	Vaccinium myrtilloides	FooDB	31437929	details
Plant	Capsicum annuum var. annuum	FooDB	31437929	details
Plant	Apium graveolens var. rapaceum	FooDB	31437929	details
Plant	Papaver	FooDB	31437929	details
Plant	Rosa	FooDB	31437929	details
Plant	Nelumbo	FooDB	31437929	details
Plant	Brassica oleracea var. conica	FooDB	31437929	details
Plant	Sesamum orientale	FooDB	31437929	details
Plant	Annona cherimola	FooDB	31437929	details
Plant	Brassica rapa var. pekinensis	FooDB	31437929	details
Plant	Brassica rapa	FooDB	31437929	details
Plant	Lippia graveolens	FooDB	31437929	details
Plant	Prunus	FooDB	31437929	details
Plant	Capparis spinosa	FooDB	31437929	details
Plant	Citrus sinensis	FooDB	31437929	details
Plant	Lens culinaris	FooDB	31437929	details
Plant	Vaccinium deliciosum	FooDB	31437929	details
Plant	Phaseolus lunatus	FooDB	31437929	details
Plant	Artocarpus heterophyllus	FooDB	31437929	details
Plant	Prunus virginiana	FooDB	31437929	details
Plant	Musa acuminata	FooDB	31437929	details
Plant	Citrullus lanatus	FooDB	31437929	details
Plant	Linum usitatissimum	FooDB	31437929	details
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929	details
Plant	Macadamia tetraphylla	FooDB	31437929	details
Plant	Phyllostachys edulis	FooDB	31437929	details
Plant	Lagenaria siceraria	FooDB	31437929	details
Plant	Prunus domestica	FooDB	31437929	details
Plant	Prunus armeniaca	FooDB	31437929	details
Plant	Carum carvi	FooDB	31437929	details
Plant	Allium schoenoprasum	FooDB	31437929	details
Plant	Carissa macrocarpa	FooDB	31437929	details
Plant	Citrus reticulata	FooDB	31437929	details
Plant	Satureja hortensis	FooDB	31437929	details
Plant	Averrhoa carambola	FooDB	31437929	details
Plant	Brassica rapa var. rapa	FooDB	31437929	details
Plant	Sorbus aucuparia	FooDB	31437929	details
Plant	Anethum graveolens	FooDB	31437929	details
Plant	Nelumbo nucifera	FooDB	31437929	details
Plant	Coriandrum sativum	FooDB	31437929	details
Plant	Bertholletia excelsa	FooDB	31437929	details
Plant	Brassica oleracea var. costata	FooDB	31437929	details
Plant	Panax	FooDB	31437929	details
Plant	Ceratonia siliqua	FooDB	31437929	details
Plant	Cymbopogon citratus	FooDB	31437929	details
Plant	Luffa aegyptiaca	FooDB	31437929	details
Plant	Anacardium occidentale	FooDB	31437929	details
Plant	Carthamus tinctorius	FooDB	31437929	details
Plant	Rubus occidentalis	FooDB	31437929	details
Plant	Vigna umbellata	FooDB	31437929	details
Plant	Cicer arietinum	FooDB	31437929	details
Plant	Allium fistulosum	FooDB	31437929	details
Plant	Capsicum	FooDB	31437929	details
Plant	Vaccinium alaskaense	FooDB	31437929	details
Plant	Lupinus	FooDB	31437929	details
Plant	Tilia cordata	FooDB	31437929	details
Plant	Prunus persica var. nucipersica	FooDB	31437929	details
Plant	Camellia sinensis	FooDB	31437929	details
Plant	Durio zibethinus	FooDB	31437929	details
Plant	Eriobotrya japonica	FooDB	31437929	details
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929	details
Plant	Brassica napus var. pabularia	FooDB	31437929	details
Plant	Oenothera biennis	FooDB	31437929	details
Plant	Diospyros kaki	FooDB	31437929	details
Plant	Ribes glandulosum	FooDB	31437929	details
Plant	Virola surinamensis	FooDB	31437929	details
Plant	Verbena officinalis	FooDB	31437929	details
Plant	Phaseolus vulgaris	FooDB	31437929	details
Plant	Theobroma cacao	FooDB	31437929	details
Plant	Daucus carota ssp. sativus	FooDB	31437929	details
Plant	Vaccinium oxycoccos	FooDB	31437929	details
Plant	Rumex acetosa	FooDB	31437929	details
Plant	Syzygium aromaticum	FooDB	31437929	details
Plant	Pyrus pyrifolia	FooDB	31437929	details
Plant	Vaccinium myrtillus	FooDB	31437929	details
Plant	Vaccinium parvifolium	FooDB	31437929	details
Plant	Aloysia triphylla	FooDB	31437929	details
Plant	Brassica oleracea var. capitata	FooDB	31437929	details
Plant	Capsicum chinense	FooDB	31437929	details
Plant	Vicia faba	FooDB	31437929	details
Plant	Vaccinium reticulatum	FooDB	31437929	details
Plant	Solanum quitoense	FooDB	31437929	details
Plant	Ginkgo biloba	FooDB	31437929	details
Plant	Theobroma grandiflorum	FooDB	31437929	details
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929	details
Plant	Flammulina velutipes	FooDB	31437929	details
Plant	Satureja montana	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Vitis vinifera	FooDB	31437929	details
Plant	Citrus japonica	FooDB	31437929	details
Plant	Prunus avium	FooDB	31437929	details
Plant	Perideridia oregana	FooDB	31437929	details
Plant	Vaccinium arboreum	FooDB	31437929	details
Plant	Pouteria sapota	FooDB	31437929	details
Plant	Wasabia japonica	FooDB	31437929	details
Plant	Piper nigrum	FooDB	31437929	details
Plant	Origanum onites	FooDB	31437929	details
Plant	Capsicum annuum	FooDB	31437929	details
Plant	Origanum vulgare	FooDB	31437929	details
Plant	Viburnum edule	FooDB	31437929	details
Plant	Dioscorea	FooDB	31437929	details
Plant	Brassica oleracea var. italica	FooDB	31437929	details
Plant	Momordica charantia	FooDB	31437929	details
Plant	Vaccinium uliginosum	FooDB	31437929	details
Plant	Castanea	FooDB	31437929	details
Plant	Rubus ursinus x idaeus	FooDB	31437929	details
Plant	Pleurotus ostreatus	FooDB	31437929	details
Plant	Cirsium	FooDB	31437929	details
Plant	Solanum melongena	FooDB	31437929	details
Plant	Opuntia	FooDB	31437929	details
Plant	Raphanus sativus var. sativus	FooDB	31437929	details
Plant	Colocasia esculenta	FooDB	31437929	details
Plant	Prunus persica var. persica	FooDB	31437929	details
Plant	Anthriscus cerefolium	FooDB	31437929	details
Plant	Nuphar lutea	FooDB	31437929	details
Plant	Myristica fragrans	FooDB	31437929	details
Plant	Pachyrhizus erosus	FooDB	31437929	details
Plant	Lupinus albus	FooDB	31437929	details
Plant	Cichorium endivia	FooDB	31437929	details
Plant	Apium graveolens	FooDB	31437929	details
Plant	Elaeis	FooDB	31437929	details
Plant	Cinnamomum	FooDB	31437929	details
Plant	Ribes uva-crispa	FooDB	31437929	details
Plant	Feijoa sellowiana	FooDB	31437929	details
Plant	Dysphania ambrosioides	FooDB	31437929	details
Plant	Raphanus sativus var. niger	FooDB	31437929	details
Plant	Photinia melanocarpa	FooDB	31437929	details
Plant	Salvia officinalis	FooDB	31437929	details
Plant	Rheum rhabarbarum	FooDB	31437929	details
Plant	Vaccinium	FooDB	31437929	details
Plant	Lablab purpureus	FooDB	31437929	details
Plant	Crocus sativus	FooDB	31437929	details
Plant	Citrus maxima	FooDB	31437929	details
Plant	Syzygium jambos	FooDB	31437929	details
Plant	Salix pulchra	FooDB	31437929	details
Plant	Castanea sativa	FooDB	31437929	details
Plant	Cydonia oblonga	FooDB	31437929	details
Plant	Annona muricata	FooDB	31437929	details
Plant	Fagus	FooDB	31437929	details
Plant	Cucurbita	FooDB	31437929	details
Plant	Opuntia cochenillifera	FooDB	31437929	details
Plant	Vaccinium ovatum	FooDB	31437929	details
Plant	Cocos nucifera	FooDB	31437929	details
Plant	Phaseolus coccineus	FooDB	31437929	details
Plant	Thymus pulegioides	FooDB	31437929	details
Plant	Tamarindus indica	FooDB	31437929	details
Plant	Mespilus germanica	FooDB	31437929	details
Plant	Brassica rapa var. perviridis	FooDB	31437929	details
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929	details
Plant	Mentha aquatica	FooDB	31437929	details
Plant	Salvia elegans	FooDB	31437929	details
Plant	Mentha	FooDB	31437929	details
Plant	Sagittaria latifolia	FooDB	31437929	details
Plant	Solanum tuberosum	FooDB	31437929	details
Plant	Olea europaea	FooDB	31437929	details
Plant	Sambucus	FooDB	31437929	details
Plant	Pinus	FooDB	31437929	details
Plant	Psidium guajava	FooDB	31437929	details
Plant	Syzygium cumini	FooDB	31437929	details
Plant	Tilia tomentosa	FooDB	31437929	details
Plant	Typha angustifolia	FooDB	31437929	details
Plant	Daucus carota	FooDB	31437929	details
Plant	Empetrum nigrum	FooDB	31437929	details
Plant	Valerianella locusta	FooDB	31437929	details
Plant	Myrica rubra	FooDB	31437929	details
Plant	Vaccinium vitis-idaea	FooDB	31437929	details
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929	details
Plant	Sisymbrium	FooDB	31437929	details
Plant	Vanilla	FooDB	31437929	details
Plant	Carya	FooDB	31437929	details
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929	details
Plant	Physalis philadelphica var. immaculata	FooDB	31437929	details
Plant	Vigna radiata	FooDB	31437929	details
Plant	Borago officinalis	FooDB	31437929	details
Plant	Raphanus sativus	FooDB	31437929	details
Plant	Prunus dulcis	FooDB	31437929	details
Plant	Hyssopus officinalis	FooDB	31437929	details
Plant	Manihot esculenta	FooDB	31437929	details
Plant	Beta vulgaris ssp. cicla	FooDB	31437929	details
Plant	Scorzonera hispanica	FooDB	31437929	details
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929	details
Plant	Angelica keiskei	FooDB	31437929	details
Plant	Ipomoea aquatica	FooDB	31437929	details
Plant	Musa x paradisiaca	FooDB	31437929	details
Plant	Cuminum cyminum	FooDB	31437929	details
Plant	Rubus spectabilis	FooDB	31437929	details
Plant	Allium sativum	FooDB	31437929	details
Plant	Arachis hypogaea	FooDB	31437929	details
Plant	Rubus idaeus	FooDB	31437929	details
Plant	Cantharellus cibarius	FooDB	31437929	details
Plant	Sinapis alba	FooDB	31437929	details
Plant	Fragaria x ananassa	FooDB	31437929	details
Plant	Pyrus communis	FooDB	31437929	details
Plant	Brassica ruvo	FooDB	31437929	details
Plant	Apium graveolens var. secalinum	FooDB	31437929	details
Plant	Morus nigra	FooDB	31437929	details
Plant	Solanum lycopersicum	FooDB	31437929	details
Plant	Abelmoschus esculentus	FooDB	31437929	details

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

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:0x00007f092006fd80>

3D MOL for #<Metabolite:0x00007f092006fd80>

3D SDF for #<Metabolite:0x00007f092006fd80>

3D-SDF for #<Metabolite:0x00007f092006fd80>

PDB for #<Metabolite:0x00007f092006fd80>

3D PDB for #<Metabolite:0x00007f092006fd80>

SMILES for #<Metabolite:0x00007f092006fd80>

INCHI for #<Metabolite:0x00007f092006fd80>

Structure for #<Metabolite:0x00007f092006fd80>

3D Structure for #<Metabolite:0x00007f092006fd80>