MiMeDB: Showing metabocard for oleoyl-CoA (MMDBc0033021)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:31:27 UTC

Update Date

2022-08-31 22:20:47 UTC

Metabolite ID

MMDBc0033021

Metabolite Identification

Common Name

oleoyl-CoA

Description

Oleoyl-CoA is a substrate for Acyl-CoA desaturase and Protein FAM34A.

Structure

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


  Mrv1652306162018502D          

 67 69  0  0  1  0            999 V2000
   15.4557  -10.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7883  -10.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2008  -11.4718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1208  -10.6872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3758  -11.4718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6857  -12.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7100  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4528  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9955  -15.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666  -15.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0239  -13.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811  -13.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0239  -12.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950  -12.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094  -12.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384  -11.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114  -10.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0239  -11.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4364  -10.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094  -11.4281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5949  -11.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4528  -11.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1028  -11.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7528  -11.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2777  -10.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2777  -11.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9278  -10.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9278  -11.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2777  -11.0155    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9278  -11.0155    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3362  -10.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8908  -12.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0658  -12.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7158  -12.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8908  -12.9643    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8908  -13.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2403  -10.4323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8535  -10.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5759   -9.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5679  -10.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8535  -11.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3964   -9.7648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2824  -10.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5680  -12.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2824  -11.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9968  -10.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1672  -14.7282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8817  -15.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8817  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5962  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3107  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0251  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7396  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4541  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1686  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8830  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5975  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4225  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1370  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8514  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5659  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2804  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9949  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7093  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4238  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1383  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END

HMDB0001322
     RDKit          3D
Oleoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
   18.0918   -1.5421    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4261   -0.5345    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1523   -1.2730   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6216   -0.6132   -1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3347    0.1001   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2514    1.3317   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8527    1.9585   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7706    1.0534   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4934    1.7762   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7123    2.0637    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9605    1.7330    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9068    0.9088    2.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -0.4311    1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0882   -0.5928    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    0.1337    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121   -0.3504    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991    0.3326    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    1.7812    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    2.2964    1.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    2.8783    0.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    2.1120    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    1.3860    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    0.7859    1.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   -0.2251    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -0.6399   -0.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057   -0.7964   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -1.9795   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -2.6013   -1.4999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -3.1461   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -3.0878    0.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -3.7795   -0.9510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0871   -3.7802   -2.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588   -3.1220   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4103   -3.8270   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027   -3.2886    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835   -1.6606   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097   -1.3259   -1.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5367    0.3478   -2.0711 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5294    0.7307   -3.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921    1.0800   -1.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8972    0.9124   -1.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3380    0.3060   -1.9154 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1912   -1.2123   -2.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5914    1.0149   -3.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5545    0.6832   -0.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5249   -0.2969   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5271    0.1473    0.3123 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1611    1.3396    0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1662    1.4355    0.9500 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.2407    2.2166    0.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2407    1.7034   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0396    2.7251   -0.6926 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5639    3.8725   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9828    5.1872   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1772    5.5502   -0.9531 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2466    6.1073    0.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1315    5.7686    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6783    4.5105    1.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4081    3.5471    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6335    0.0394    1.2950 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.3000   -0.2699    2.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7413   -0.7895    0.3698 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.4381   -2.0267    0.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8942   -3.1895   -0.2846 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.0798   -2.5164   -1.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4159   -3.7662    0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8232   -4.4693   -0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1543   -1.5864    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9575   -1.1113    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5631   -2.5037    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0754    0.3175    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4570   -0.3115    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4738   -2.1689   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1191   -1.8301   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6178   -1.3328   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4093    0.1459   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5003   -0.6274   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0336    0.3728   -2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9137    2.1374   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5629    1.2393    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6665    2.1849   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9091    2.8840   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6989    0.1948   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9880    0.6182    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144    2.0734   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    2.6185    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9693    2.7307    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9347    1.2289    2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9207    1.4886    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1369    0.7826    3.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8963   -0.9160    2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5501   -1.0388    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8129   -1.6908    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8417   -0.4159   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5415   -0.1321   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0395   -0.2325    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7905    2.8150   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62133  1  6
 66134  1  0
 67135  1  0
M  END


  Mrv1652306162018502D          

 67 69  0  0  1  0            999 V2000
   15.4557  -10.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7883  -10.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2008  -11.4718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1208  -10.6872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3758  -11.4718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6857  -12.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7100  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4528  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2811  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666  -15.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8535  -10.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5679  -10.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8535  -11.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3964   -9.7648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2824  -10.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5680  -12.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2824  -11.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9968  -10.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1672  -14.7282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8817  -15.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8817  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5962  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3107  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0251  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7396  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4541  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5975  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4225  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1370  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8514  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5659  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2804  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9949  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7093  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4238  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1383  -15.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
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 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
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 44 41  1  0  0  0  0
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 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
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 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033021

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1

> <INCHI_KEY>
XDUHQPOXLUAVEE-BPMMELMSSA-N

> <FORMULA>
C39H68N7O17P3S

> <MOLECULAR_WEIGHT>
1031.98

> <EXACT_MASS>
1031.360524011

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
104.05213672385719

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
1.125525052185376

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
246.9665

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oleoyl-CoA

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001322
     RDKit          3D
Oleoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
   18.0918   -1.5421    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4261   -0.5345    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1523   -1.2730   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 16-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JUN-20         0                                  
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HETATM   30  P   UNK     0      19.185 -20.562   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      22.265 -20.562   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      24.894 -19.474   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.929 -22.660   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      24.389 -24.200   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      27.469 -24.200   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      25.929 -24.200   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      25.929 -25.740   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      30.315 -19.474   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      31.460 -20.504   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.942 -18.067   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      32.793 -19.734   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      31.460 -22.044   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      32.473 -18.228   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      34.127 -20.504   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.794 -22.814   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      34.127 -22.044   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      35.461 -19.734   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      18.979 -27.493   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      20.313 -29.803   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      20.313 -28.263   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.646 -27.493   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.980 -28.263   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.314 -27.493   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.647 -28.263   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.981 -27.493   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.315 -28.263   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.648 -27.493   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      30.982 -28.263   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.522 -28.263   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.856 -27.493   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      35.189 -28.263   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      36.523 -27.493   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      37.857 -28.263   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      39.190 -27.493   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      40.524 -28.263   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      41.858 -27.493   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      43.191 -28.263   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END

COMPND    HMDB0001322
HETATM    1  C1  UNL     1      18.092  -1.542   1.692  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.426  -0.535   0.711  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.152  -1.273  -0.548  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.622  -0.613  -1.732  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.335   0.100  -1.688  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.251   1.332  -0.874  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.853   1.959  -0.957  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.771   1.053  -0.450  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.493   1.776  -0.582  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.712   2.064   0.446  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.961   1.733   1.842  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.907   0.909   2.477  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.600  -0.431   1.963  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.088  -0.593   0.586  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.783   0.134   0.307  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.712  -0.350   1.216  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.399   0.333   0.967  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.387   1.781   1.168  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.422   2.296   1.622  1.00  0.00           O  
HETATM   20  S1  UNL     1       4.050   2.878   0.830  1.00  0.00           S  
HETATM   21  C19 UNL     1       2.511   2.112   0.361  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.835   1.386   1.501  1.00  0.00           C  
HETATM   23  N1  UNL     1       0.590   0.786   1.131  1.00  0.00           N  
HETATM   24  C21 UNL     1       0.524  -0.225   0.149  1.00  0.00           C  
HETATM   25  O2  UNL     1       1.537  -0.640  -0.426  1.00  0.00           O  
HETATM   26  C22 UNL     1      -0.806  -0.796  -0.188  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.597  -1.980  -1.105  1.00  0.00           C  
HETATM   28  N2  UNL     1      -1.826  -2.601  -1.500  1.00  0.00           N  
HETATM   29  C24 UNL     1      -2.694  -3.146  -0.543  1.00  0.00           C  
HETATM   30  O3  UNL     1      -2.379  -3.088   0.676  1.00  0.00           O  
HETATM   31  C25 UNL     1      -3.960  -3.780  -0.951  1.00  0.00           C  
HETATM   32  O4  UNL     1      -4.087  -3.780  -2.309  1.00  0.00           O  
HETATM   33  C26 UNL     1      -5.159  -3.122  -0.302  1.00  0.00           C  
HETATM   34  C27 UNL     1      -6.410  -3.827  -0.768  1.00  0.00           C  
HETATM   35  C28 UNL     1      -5.103  -3.289   1.220  1.00  0.00           C  
HETATM   36  C29 UNL     1      -5.283  -1.661  -0.570  1.00  0.00           C  
HETATM   37  O5  UNL     1      -5.410  -1.326  -1.895  1.00  0.00           O  
HETATM   38  P1  UNL     1      -5.537   0.348  -2.071  1.00  0.00           P  
HETATM   39  O6  UNL     1      -5.529   0.731  -3.536  1.00  0.00           O  
HETATM   40  O7  UNL     1      -4.192   1.080  -1.343  1.00  0.00           O  
HETATM   41  O8  UNL     1      -6.897   0.912  -1.284  1.00  0.00           O  
HETATM   42  P2  UNL     1      -8.338   0.306  -1.915  1.00  0.00           P  
HETATM   43  O9  UNL     1      -8.191  -1.212  -2.054  1.00  0.00           O  
HETATM   44  O10 UNL     1      -8.591   1.015  -3.426  1.00  0.00           O  
HETATM   45  O11 UNL     1      -9.554   0.683  -0.804  1.00  0.00           O  
HETATM   46  C30 UNL     1     -10.525  -0.297  -0.706  1.00  0.00           C  
HETATM   47  C31 UNL     1     -11.527   0.147   0.312  1.00  0.00           C  
HETATM   48  O12 UNL     1     -12.161   1.340   0.013  1.00  0.00           O  
HETATM   49  C32 UNL     1     -13.166   1.436   0.950  1.00  0.00           C  
HETATM   50  N3  UNL     1     -14.241   2.217   0.382  1.00  0.00           N  
HETATM   51  C33 UNL     1     -15.241   1.703  -0.348  1.00  0.00           C  
HETATM   52  N4  UNL     1     -16.040   2.725  -0.693  1.00  0.00           N  
HETATM   53  C34 UNL     1     -15.564   3.873  -0.196  1.00  0.00           C  
HETATM   54  C35 UNL     1     -15.983   5.187  -0.246  1.00  0.00           C  
HETATM   55  N5  UNL     1     -17.177   5.550  -0.953  1.00  0.00           N  
HETATM   56  N6  UNL     1     -15.247   6.107   0.381  1.00  0.00           N  
HETATM   57  C36 UNL     1     -14.132   5.769   1.043  1.00  0.00           C  
HETATM   58  N7  UNL     1     -13.678   4.511   1.126  1.00  0.00           N  
HETATM   59  C37 UNL     1     -14.408   3.547   0.495  1.00  0.00           C  
HETATM   60  C38 UNL     1     -13.633   0.039   1.295  1.00  0.00           C  
HETATM   61  O13 UNL     1     -13.300  -0.270   2.618  1.00  0.00           O  
HETATM   62  C39 UNL     1     -12.741  -0.789   0.370  1.00  0.00           C  
HETATM   63  O14 UNL     1     -12.438  -2.027   0.876  1.00  0.00           O  
HETATM   64  P3  UNL     1     -12.894  -3.189  -0.285  1.00  0.00           P  
HETATM   65  O15 UNL     1     -13.080  -2.516  -1.646  1.00  0.00           O  
HETATM   66  O16 UNL     1     -14.416  -3.766   0.186  1.00  0.00           O  
HETATM   67  O17 UNL     1     -11.823  -4.469  -0.370  1.00  0.00           O  
HETATM   68  H1  UNL     1      19.154  -1.586   1.421  1.00  0.00           H  
HETATM   69  H2  UNL     1      17.958  -1.111   2.701  1.00  0.00           H  
HETATM   70  H3  UNL     1      17.563  -2.504   1.601  1.00  0.00           H  
HETATM   71  H4  UNL     1      18.075   0.317   0.627  1.00  0.00           H  
HETATM   72  H5  UNL     1      16.457  -0.311   1.238  1.00  0.00           H  
HETATM   73  H6  UNL     1      16.474  -2.169  -0.309  1.00  0.00           H  
HETATM   74  H7  UNL     1      18.119  -1.830  -0.858  1.00  0.00           H  
HETATM   75  H8  UNL     1      16.618  -1.333  -2.627  1.00  0.00           H  
HETATM   76  H9  UNL     1      17.409   0.146  -2.122  1.00  0.00           H  
HETATM   77  H10 UNL     1      14.500  -0.627  -1.407  1.00  0.00           H  
HETATM   78  H11 UNL     1      15.034   0.373  -2.748  1.00  0.00           H  
HETATM   79  H12 UNL     1      15.914   2.137  -1.330  1.00  0.00           H  
HETATM   80  H13 UNL     1      15.563   1.239   0.145  1.00  0.00           H  
HETATM   81  H14 UNL     1      13.667   2.185  -2.022  1.00  0.00           H  
HETATM   82  H15 UNL     1      13.909   2.884  -0.348  1.00  0.00           H  
HETATM   83  H16 UNL     1      12.699   0.195  -1.191  1.00  0.00           H  
HETATM   84  H17 UNL     1      12.988   0.618   0.520  1.00  0.00           H  
HETATM   85  H18 UNL     1      11.214   2.073  -1.602  1.00  0.00           H  
HETATM   86  H19 UNL     1       9.790   2.619   0.161  1.00  0.00           H  
HETATM   87  H20 UNL     1      10.969   2.731   2.399  1.00  0.00           H  
HETATM   88  H21 UNL     1      11.935   1.229   2.039  1.00  0.00           H  
HETATM   89  H22 UNL     1       8.921   1.489   2.534  1.00  0.00           H  
HETATM   90  H23 UNL     1      10.137   0.783   3.585  1.00  0.00           H  
HETATM   91  H24 UNL     1       8.896  -0.916   2.695  1.00  0.00           H  
HETATM   92  H25 UNL     1      10.550  -1.039   2.023  1.00  0.00           H  
HETATM   93  H26 UNL     1       8.813  -1.691   0.483  1.00  0.00           H  
HETATM   94  H27 UNL     1       9.842  -0.416  -0.180  1.00  0.00           H  
HETATM   95  H28 UNL     1       7.541  -0.132  -0.767  1.00  0.00           H  
HETATM   96  H29 UNL     1       7.884   1.209   0.328  1.00  0.00           H  
HETATM   97  H30 UNL     1       6.563  -1.446   0.976  1.00  0.00           H  
HETATM   98  H31 UNL     1       7.040  -0.233   2.272  1.00  0.00           H  
HETATM   99  H32 UNL     1       4.676  -0.135   1.700  1.00  0.00           H  
HETATM  100  H33 UNL     1       5.073   0.061  -0.075  1.00  0.00           H  
HETATM  101  H34 UNL     1       1.791   2.815  -0.087  1.00  0.00           H  
HETATM  102  H35 UNL     1       2.715   1.356  -0.446  1.00  0.00           H  
HETATM  103  H36 UNL     1       1.614   2.180   2.279  1.00  0.00           H  
HETATM  104  H37 UNL     1       2.496   0.667   2.024  1.00  0.00           H  
HETATM  105  H38 UNL     1      -0.292   1.110   1.607  1.00  0.00           H  
HETATM  106  H39 UNL     1      -1.424  -0.035  -0.735  1.00  0.00           H  
HETATM  107  H40 UNL     1      -1.320  -1.063   0.741  1.00  0.00           H  
HETATM  108  H41 UNL     1       0.001  -1.620  -1.968  1.00  0.00           H  
HETATM  109  H42 UNL     1       0.074  -2.684  -0.546  1.00  0.00           H  
HETATM  110  H43 UNL     1      -2.048  -2.636  -2.511  1.00  0.00           H  
HETATM  111  H44 UNL     1      -3.997  -4.856  -0.593  1.00  0.00           H  
HETATM  112  H45 UNL     1      -4.019  -2.926  -2.752  1.00  0.00           H  
HETATM  113  H46 UNL     1      -6.365  -4.918  -0.485  1.00  0.00           H  
HETATM  114  H47 UNL     1      -6.603  -3.724  -1.845  1.00  0.00           H  
HETATM  115  H48 UNL     1      -7.278  -3.442  -0.160  1.00  0.00           H  
HETATM  116  H49 UNL     1      -4.880  -4.312   1.520  1.00  0.00           H  
HETATM  117  H50 UNL     1      -4.429  -2.517   1.643  1.00  0.00           H  
HETATM  118  H51 UNL     1      -6.127  -3.030   1.590  1.00  0.00           H  
HETATM  119  H52 UNL     1      -6.228  -1.328  -0.048  1.00  0.00           H  
HETATM  120  H53 UNL     1      -4.482  -1.062  -0.055  1.00  0.00           H  
HETATM  121  H54 UNL     1      -3.699   1.669  -1.993  1.00  0.00           H  
HETATM  122  H55 UNL     1      -9.178   1.810  -3.371  1.00  0.00           H  
HETATM  123  H56 UNL     1     -10.949  -0.524  -1.682  1.00  0.00           H  
HETATM  124  H57 UNL     1     -10.004  -1.195  -0.278  1.00  0.00           H  
HETATM  125  H58 UNL     1     -11.111   0.143   1.338  1.00  0.00           H  
HETATM  126  H59 UNL     1     -12.780   1.978   1.832  1.00  0.00           H  
HETATM  127  H60 UNL     1     -15.418   0.656  -0.636  1.00  0.00           H  
HETATM  128  H61 UNL     1     -18.065   5.156  -0.604  1.00  0.00           H  
HETATM  129  H62 UNL     1     -17.164   6.175  -1.773  1.00  0.00           H  
HETATM  130  H63 UNL     1     -13.577   6.580   1.536  1.00  0.00           H  
HETATM  131  H64 UNL     1     -14.687  -0.142   1.086  1.00  0.00           H  
HETATM  132  H65 UNL     1     -12.498   0.279   2.885  1.00  0.00           H  
HETATM  133  H66 UNL     1     -13.181  -0.841  -0.627  1.00  0.00           H  
HETATM  134  H67 UNL     1     -14.559  -4.615  -0.305  1.00  0.00           H  
HETATM  135  H68 UNL     1     -11.327  -4.637   0.448  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4   73   74
CONECT    4    5   75   76
CONECT    5    6   77   78
CONECT    6    7   79   80
CONECT    7    8   81   82
CONECT    8    9   83   84
CONECT    9   10   10   85
CONECT   10   11   86
CONECT   11   12   87   88
CONECT   12   13   89   90
CONECT   13   14   91   92
CONECT   14   15   93   94
CONECT   15   16   95   96
CONECT   16   17   97   98
CONECT   17   18   99  100
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22  101  102
CONECT   22   23  103  104
CONECT   23   24  105
CONECT   24   25   25   26
CONECT   26   27  106  107
CONECT   27   28  108  109
CONECT   28   29  110
CONECT   29   30   30   31
CONECT   31   32   33  111
CONECT   32  112
CONECT   33   34   35   36
CONECT   34  113  114  115
CONECT   35  116  117  118
CONECT   36   37  119  120
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  121
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  122
CONECT   45   46
CONECT   46   47  123  124
CONECT   47   48   62  125
CONECT   48   49
CONECT   49   50   60  126
CONECT   50   51   59
CONECT   51   52   52  127
CONECT   52   53
CONECT   53   54   54   59
CONECT   54   55   56
CONECT   55  128  129
CONECT   56   57   57
CONECT   57   58  130
CONECT   58   59   59
CONECT   60   61   62  131
CONECT   61  132
CONECT   62   63  133
CONECT   63   64
CONECT   64   65   65   66   67
CONECT   66  134
CONECT   67  135
END

HMDB0001322
     RDKit          3D
Oleoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
   18.0918   -1.5421    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4261   -0.5345    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1523   -1.2730   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6216   -0.6132   -1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3347    0.1001   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2514    1.3317   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8527    1.9585   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7706    1.0534   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4934    1.7762   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7123    2.0637    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9605    1.7330    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9068    0.9088    2.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -0.4311    1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0882   -0.5928    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    0.1337    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121   -0.3504    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991    0.3326    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    1.7812    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    2.2964    1.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    2.8783    0.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    2.1120    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    1.3860    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    0.7859    1.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   -0.2251    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -0.6399   -0.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057   -0.7964   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -1.9795   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -2.6013   -1.4999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -3.1461   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -3.0878    0.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -3.7795   -0.9510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0871   -3.7802   -2.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588   -3.1220   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4103   -3.8270   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027   -3.2886    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835   -1.6606   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097   -1.3259   -1.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5367    0.3478   -2.0711 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5294    0.7307   -3.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921    1.0800   -1.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8972    0.9124   -1.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5914    1.0149   -3.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
(9Z)-Octadec-9-enoyl-CoA	ChEBI
(9Z)-Octadec-9-enoyl-coenzyme A	ChEBI
(9Z)-Octadecenoyl-CoA	ChEBI
cis-9-Octadecenoyl-CoA	ChEBI
cis-9-Octadecenoyl-coenzyme A	ChEBI
Oleoyl-coenzyme A	ChEBI
S-[(9Z)-Octadec-9-enoyl]-CoA	ChEBI
S-[(9Z)-Octadec-9-enoyl]-coenzyme A	ChEBI
S-Oleoyl-CoA	ChEBI
S-Oleoylcoenzyme A	ChEBI
Oleyl-coenzyme A	MeSH
Oleyl-CoA	MeSH
9-Octadecenoyl-CoA	HMDB
9-Octadecenoyl-coenzyme A	HMDB
Coenzyme A cis-9-octadecenoate	HMDB
Coenzyme A oleate	HMDB
Oleoyl coenzyme A	HMDB
Oleoyl-CoA	HMDB
Oleyl coenzyme A	HMDB

Molecular Formula

C₃₉H₆₈N₇O₁₇P₃S

Average Mass

1031.98

Monoisotopic Mass

1031.360524011

IUPAC Name

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

Traditional Name

oleoyl-CoA

CAS Registry Number

1716-06-9

SMILES

CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1

InChI Key

XDUHQPOXLUAVEE-BPMMELMSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain 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

unsaturated fatty acyl-CoA (CHEBI:15534 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.9 g/L	ALOGPS
logP	2.83	ALOGPS
logP	1.13	ChemAxon
logS	-3.1	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	35	ChemAxon
Refractivity	246.97 m³·mol⁻¹	ChemAxon
Polarizability	104.05 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	splash10-01p9-4906410200-1899315eb4219b9dde62	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-1917220000-cb0baa3e5a11f9502e76	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1903100000-27f4745a14c8e5b0a42c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-9640332400-9c29424b2af433de71f2	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4910211000-1e669ef968f018efb78e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-7900000000-2230a3119b1d85b27bce	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-bce9fa50c22d56521761	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-6900200547-73501c099b9a3879e08c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0100790000-19a94a35d29dd21132f9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-0afd0bffa1bd09c6b53c	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-9010201300-979386e6895924e3373c	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004r-9103400305-4e40566cb9d89b6ca5de	2021-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces
Intestine

Tissue Locations

Intestine

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191983	Acyl-CoA desaturase	Unknown	O00767	Homo sapiens
MMDBp0192196	Bile acid-CoA:amino acid N-acyltransferase	Enzyme	Q14032	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
MMDBp0192731	Acyl-CoA:lysophosphatidylglycerol acyltransferase 1	Enzyme	Q92604	Homo sapiens
MMDBp0194071	Stearoyl-CoA desaturase 5	Unknown	Q86SK9	Homo sapiens
MMDBp0194104	Lysocardiolipin acyltransferase 1	Enzyme	Q6UWP7	Homo sapiens
MMDBp0196516	Acyl-coenzyme A thioesterase 1	Enzyme	Q86TX2	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000424	L-Carnitine	Coenzyme A	Carnitine palmitoyltransferase 1a (liver)	Transport of Octadecenoyl Coenzyme A into Mitochondrial Matrix	VMH	1988962
MMDBr0000425	Coenzyme A	L-Carnitine	Carnitine palmitoyltransferase 2	Transport of Octadecenoyl Coenzyme A into Mitochondrial Matrix	VMH	1528846 1988962
MMDBr0000648	Hydrogen Ion	Water	Stearoyl-coa desaturase (delta-9-desaturase)	Stearoyl Coenzyme A Desaturase (N-C18:0CoA -> N-C18:1CoA)	VMH	14967823
MMDBr0001107	Adenosine triphosphate	Adenosine monophosphate	Not Available	C181 Fatty Acid Activation	VMH	30371894
MMDBr0001160	Coenzyme A	Acetyl-CoA	Acyl-coa dehydrogenase, c-4 to c-12 straight chain	Beta Oxidation Fatty Acid	VMH	30371894
MMDBr0001184	Coenzyme A	Acetyl-CoA	Acetyl-coa acyltransferase 1	Beta Oxidation of Long Chain Fatty Acid	VMH	30371894
MMDBr0001822	oleoyl-CoA	oleoyl-CoA	Not Available	Fatty Acid Intracellular Transport	VMH	30371894
MMDBr0002874	Cholesterol	Coenzyme A	Sterol o-acyltransferase 1	Sterol O-Acyltransferase	VMH	2760547 7822296 9242919
MMDBr0002893	Glycerol 3-phosphate	Coenzyme A	1-acylglycerol-3-phosphate o-acyltransferase 6	Glycerol-3-Phosphate 1-O-Acyltransferase	VMH	12573444 17170135 17389595
MMDBr0002900	Adenosine triphosphate	Adenosine monophosphate	Not Available	Long-Chain-Fatty-Acid---Coa Ligase	VMH	8584017
MMDBr0002973	oleoyl-CoA	oleoyl-CoA	Not Available	Postulated Transport Reaction	VMH	30371894
MMDBr0002975	FAD	FADH2	Acyl-coa dehydrogenase, long chain	Long-Chain-Acyl Coenzyme A Dehydrogenase	VMH	30371894
MMDBr0004618	Hydrogen Ion	3-Oxo-11-Cis-Eicosenoyl Coenzyme A	Elovl fatty acid elongase 2	RE3224C	VMH	10970790
MMDBr0004619	Hydrogen Ion	3-Oxo-11-Cis-Eicosenoyl Coenzyme A	Elovl fatty acid elongase 1	RE3224R	VMH	10970790
MMDBr0004654	Trans,Cis-2,9-Octadecadienoyl Coenzyme A	NADP	Not Available	RE3244C	VMH	10970790
MMDBr0004655	Trans,Cis-2,9-Octadecadienoyl Coenzyme A	NADP	Elovl fatty acid elongase 1	RE3244R	VMH	10970790
MMDBr0004656	Water	Coenzyme A	Not Available	RE3245C	VMH	0
MMDBr0005258	Coenzyme A	Acetyl-CoA	Acetyl-coa acyltransferase 1	Fatty Acid Beta Xoidation (C18:1->C16:1), Peroxisomal	VMH	10709653 11296696 11330072 16766224 3821403
MMDBr0005269	Coenzyme A	Acetyl-CoA	Acetyl-coa acyltransferase 1	Fatty Acid Beta Xoidation (C20:1->C18:1), Peroxisomal	VMH	20626744 3821403
MMDBr0005387	Adenosine triphosphate	Adenosine monophosphate	Solute carrier family 27 (fatty acid transporter), member 4	Uptake of Octadecenoate	VMH	30371894
MMDBr0006762	Coenzyme A	L-Carnitine	Not Available	Carnitine Octadecenoyl Transferase	VMH	30371894
MMDBr0007806	Adenosine triphosphate	Adenosine monophosphate	Not Available	Fatty-acid--CoA ligase (octadecenoate)	VMH	30371894
MMDBr0009694	Hydrogen Ion	Water	Fatty acid desaturase 6	Stearoyl Coenzyme A 9-Desaturase	VMH	30371894
MMDBr0009881	Coenzyme A	L-Carnitine	Carnitine o-acetyltransferase	Carnitine O-Acetyltransferase	VMH	30371894
MMDBr0010101	3-Oxo-11-Cis-Eicosenoyl Coenzyme A	Acetyl-CoA	Acetyl-coa acyltransferase 2	Acetyl Coenzyme A C-Acyltransferase	VMH	30371894
MMDBr0010140	3-Oxo-11-Cis-Eicosenoyl Coenzyme A	Acetyl-CoA	Acetyl-coa acyltransferase 1	Acetyl Coenzyme A C-Acyltransferase	VMH	30371894
MMDBr0010141	Oxygen	Hydrogen peroxide	Acyl-coa oxidase 1, palmitoyl	Acyl Coenzyme A Oxidase	VMH	30371894
MMDBr0010951	Water	Coenzyme A	Not Available	Fatty-acid-CoA thioesterase (octadecenoate)	VMH	30371894
MMDBr0013915	Fe2+	oleoyl-CoA	Acyl-CoA desaturase	Desaturation	RHEA	34755880
MMDBr0013916	Fe2+	oleoyl-CoA	Acyl-CoA desaturase 1	Desaturation	RHEA	34755880
MMDBr0014590	oleoyl-CoA	Linoleoyl-CoA	Delta(12)-fatty-acid desaturase	Desaturation	RHEA	34755880
MMDBr0015208	oleoyl-CoA	PA(16:0/18:1(9Z))	Lysophosphatidic acid:oleoyl-CoA acyltransferase 1	Acylation	RHEA	34755880
MMDBr0015209	oleoyl-CoA	PA(16:0/18:1(9Z))	Lysophosphatidic acid:oleoyl-CoA acyltransferase 1	Acylation	RHEA	34755880
MMDBr0015242	(9Z)-octadecenoic acid	oleoyl-CoA	Medium/long-chain-fatty-acid--CoA ligase FadD6	Ligation	RHEA	34755880
MMDBr0015243	(9Z)-octadecenoic acid	oleoyl-CoA	Medium/long-chain-fatty-acid--CoA ligase FadD6	Ligation	RHEA	34755880
MMDBr0015467	oleoyl-CoA	PC(16:0/18:1(9Z))	Lysophospholipid acyltransferase	Acylation	RHEA	34755880
MMDBr0015468	oleoyl-CoA	PC(16:0/18:1(9Z))	Lysophospholipid acyltransferase	Acylation	RHEA	34755880
MMDBr0015551	oleoyl-CoA	PA(18:1(9Z)/18:1(9Z))	Lysophospholipid acyltransferase	Acylation; Lipid (ester bond) hydrolysis	RHEA	34755880
MMDBr0015552	oleoyl-CoA	PA(18:1(9Z)/18:1(9Z))	Lysophospholipid acyltransferase	Acylation; Lipid (ester bond) hydrolysis	RHEA	34755880
MMDBr0015553	oleoyl-CoA	1-heptadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	RHEA	34755880
MMDBr0015554	oleoyl-CoA	1-heptadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	RHEA	34755880
MMDBr0015555	oleoyl-CoA	PA(18:0/18:1(9Z))	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	RHEA	34755880
MMDBr0015556	oleoyl-CoA	PA(18:0/18:1(9Z))	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	RHEA	34755880
MMDBr0015560	oleoyl-CoA	1-oleyl-2-lyso-phosphatidate	Glycerol-3-phosphate O-acyltransferase 1	Acylation	RHEA	34755880
MMDBr0015561	oleoyl-CoA	1-oleyl-2-lyso-phosphatidate	Glycerol-3-phosphate O-acyltransferase 1	Acylation	RHEA	34755880
MMDBr0015565	oleoyl-CoA	1,2-di-(9Z)-octadecenoyl-sn-glycero-3-phospho-L-serine	Lysophospholipid acyltransferase	Acylation	RHEA	34755880
MMDBr0015566	oleoyl-CoA	1,2-di-(9Z)-octadecenoyl-sn-glycero-3-phospho-L-serine	Lysophospholipid acyltransferase	Acylation	RHEA	34755880
MMDBr0015575	oleoyl-CoA	PE(18:1(9Z)/18:1(9Z))	Lysophospholipid acyltransferase	Acylation	RHEA	34755880
MMDBr0015576	oleoyl-CoA	PE(18:1(9Z)/18:1(9Z))	Lysophospholipid acyltransferase	Acylation	RHEA	34755880
MMDBr0015603	Hydrogen Ion	oleoyl-CoA	NADPH-dependent stearoyl-CoA 9-desaturase	Desaturation	RHEA	34755880
MMDBr0015620	oleoyl-CoA	CoA	Phthiocerol/phthiodiolone dimycocerosyl transferase	Diesterification	RHEA	34755880
MMDBr0015621	oleoyl-CoA	CoA	Phthiocerol/phthiodiolone dimycocerosyl transferase	Diesterification	RHEA	34755880
MMDBr0015701	oleoyl-CoA	1,2-dioleoylglycerol	Diacylglycerol O-acyltransferase 1	Acylation	RHEA	34755880
MMDBr0015702	oleoyl-CoA	1,2-dioleoylglycerol	Diacylglycerol O-acyltransferase 1	Acylation	RHEA	34755880
MMDBr0015727	oleoyl-CoA	(9Z)-octadecenoic acid	Long-chain acyl-CoA thioesterase FadM	Hydrolysis	RHEA	34755880
MMDBr0015728	oleoyl-CoA	(9Z)-octadecenoic acid	Long-chain acyl-CoA thioesterase FadM	Hydrolysis	RHEA	34755880
MMDBr0016060	oleoyl-CoA	PE(14:0/18:1(9Z))	Lysophospholipid acyltransferase	Acylation	RHEA	34755880
MMDBr0016061	oleoyl-CoA	PE(14:0/18:1(9Z))	Lysophospholipid acyltransferase	Acylation	RHEA	34755880
MMDBr0017543	oleoyl-CoA	Adenosine 3',5'-diphosphate	Acyl-coenzyme A diphosphatase fit1	Dephosphorylation	RHEA	34755880
MMDBr0017544	oleoyl-CoA	Adenosine 3',5'-diphosphate	Acyl-coenzyme A diphosphatase fit1	Dephosphorylation	RHEA	34755880
MMDBr0019549	Glycerol 3-phosphate	Coenzyme A	Glycerol-3-phosphate O-acyltransferase 1	Acylation	PathBank	31602464
MMDBr0019550	oleoyl-CoA	Coenzyme A	Glycerol-3-phosphate O-acyltransferase 1	Acylation	PathBank	31602464
MMDBr0019552	oleoyl-CoA	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0020704	oleoyl-CoA	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0020799	1-hexadecanoyl-sn-glycerol 3-phosphate	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0020854	Glycerol 3-phosphate	Coenzyme A	Glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0020889	oleoyl-CoA	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0020933	LPA(18:1(9Z)/0:0)	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0021113	oleoyl-CoA	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0021176	oleoyl-CoA	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0021362	oleoyl-CoA	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0021492	LPA(18:0/0:0)	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0021517	oleoyl-CoA	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0021707	oleoyl-CoA	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0021863	oleoyl-CoA	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0022752	oleoyl-CoA	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0024981	oleoyl-CoA	CoA	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	RHEA	34755880
MMDBr0024982	oleoyl-CoA	CoA	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	RHEA	34755880
MMDBr0024983	oleoyl-CoA	CoA	Triacylglycerol lipase 3	Lipid (ester bond) hydrolysis	RHEA	34755880
MMDBr0024984	oleoyl-CoA	CoA	Triacylglycerol lipase 3	Lipid (ester bond) hydrolysis	RHEA	34755880
MMDBr0025202	oleoyl-CoA	TG(18:1(9Z)/18:1(9Z)/18:1(9Z))	Putative diacyglycerol O-acyltransferase Rv3740c	Acylation	RHEA	34755880
MMDBr0025203	oleoyl-CoA	TG(18:1(9Z)/18:1(9Z)/18:1(9Z))	Putative diacyglycerol O-acyltransferase Rv3740c	Acylation	RHEA	34755880
MMDBr0025601	Glycerophosphocholine	CoA	Glycerophosphocholine acyltransferase 1	Acylation	RHEA	34755880
MMDBr0025602	Glycerophosphocholine	CoA	Glycerophosphocholine acyltransferase 1	Acylation	RHEA	34755880
MMDBr0025772	oleoyl-CoA	CoA	Glycerophosphocholine acyltransferase 1	Acylation	RHEA	34755880
MMDBr0025773	oleoyl-CoA	CoA	Glycerophosphocholine acyltransferase 1	Acylation	RHEA	34755880
MMDBr0036098	Octadecenoate (N-C18:1)	oleoyl-CoA	Long-chain-fatty-acid--CoA ligase	Hydrolysis; Ligation; Synthesis	RHEA	34755880
MMDBr0038698	Oleic acid	oleoyl-CoA	Long-chain-fatty-acid--CoA ligase 1	Hydrolysis; Ligation	RHEA	34755880
MMDBr0038802	oleoyl-CoA	(9Z)-octadecenoic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	4	Human feces; Human saliva	Unknown
Bacteria	Firmicutes	247	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Cattle ; Human stool	Metabolic reconstruction
Bacteria	Proteobacteria	179	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Metabolic reconstruction
Bacteria	Actinobacteria	120	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	126	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	nah	2	Human
Eukaryota/Fungi	Mucoromycota	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Intestine	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0001322

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022554

KNApSAcK ID

Not Available

Chemspider ID

4593689

KEGG Compound ID

C00510

BioCyc ID

OLEOYL-COA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6159

PubChem Compound

5497111

PDB ID

Not Available

ChEBI ID

15534

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kogushi M, Tanaka H, Kobayashi H, Yamada T, Ohtsuka I, Kimura T, Saito I: Effect of E5324, a novel inhibitor of acyl-CoA:cholesterol acyltransferase, on cholesteryl ester synthesis and accumulation in macrophages. Jpn J Pharmacol. 1995 Jun;68(2):191-9. doi: 10.1254/jjp.68.191. [PubMed:7563976 ]

Showing metabocard for oleoyl-CoA (MMDBc0033021)

MOL for #<Metabolite:0x00007fe2c809f198>

3D MOL for #<Metabolite:0x00007fe2c809f198>

3D SDF for #<Metabolite:0x00007fe2c809f198>

3D-SDF for #<Metabolite:0x00007fe2c809f198>

PDB for #<Metabolite:0x00007fe2c809f198>

3D PDB for #<Metabolite:0x00007fe2c809f198>

SMILES for #<Metabolite:0x00007fe2c809f198>

INCHI for #<Metabolite:0x00007fe2c809f198>

Structure for #<Metabolite:0x00007fe2c809f198>

3D Structure for #<Metabolite:0x00007fe2c809f198>