MiMeDB: Showing metabocard for Acetyl-CoA (MMDBc0029589)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:33:26 UTC

Update Date

2024-04-30 19:38:33 UTC

Metabolite ID

MMDBc0029589

Metabolite Identification

Common Name

Acetyl-CoA

Description

Acetyl-CoA is the thioester formed between coenzyme A (a thiol) and acetic acid (an acyl group carrier). Acetyl-CoA is produced during the second step of aerobic cellular respiration, pyruvate decarboxylation. Its main function is to convey the carbon atoms within the acetyl group to the citric acid cycle (Krebs cycle) to be oxidized for energy production.

Structure

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


  Mrv1652306252016422D          

 51 53  0  0  1  0            999 V2000
   23.7699   -2.0121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1025   -1.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5150   -2.7967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4350   -2.0121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6900   -2.7967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9999   -3.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0242   -6.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7670   -6.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3097   -6.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953   -6.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8808   -6.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3381   -4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953   -5.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3381   -3.9906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9092   -3.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6236   -3.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0526   -2.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9256   -1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3381   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7506   -1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6236   -2.7530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9091   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7670   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4170   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0670   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5920   -1.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5920   -3.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2420   -1.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2420   -3.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5920   -2.3405    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2420   -2.3405    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.6504   -1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2049   -3.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3800   -4.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0300   -4.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2049   -4.2892    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2049   -5.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5544   -1.7572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1677   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8901   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8821   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1677   -3.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7106   -1.0896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5966   -2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8822   -3.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5966   -3.1341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3110   -1.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4815   -6.0531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1960   -7.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1960   -6.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9104   -6.0531    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
M  END

HMDB0001206
     RDKit          3D
Acetyl-CoA
 89 91  0  0  0  0  0  0  0  0999 V2000
   11.5647    0.2166    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3766   -1.0204    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6150   -0.8189    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8218   -2.6646    0.0400 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1049   -3.0216    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475   -2.7605    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833   -1.4211    1.7256 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4459   -0.4828    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546   -0.8570   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2538    0.9002    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    1.6602    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    1.0226    0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    1.5065   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    2.5551   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    0.9313   -0.9347 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1941    1.6419   -1.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.8772    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.0707    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    2.2993    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    0.3557   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    1.1350   -1.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.4172   -1.3543 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9844    0.8289   -2.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -1.2537   -1.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    1.0362   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    0.0882    1.0294 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3824   -1.2892    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.8318    2.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -0.1701    1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974    0.5072    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512    0.2592    0.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7141    0.9608   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8514    0.2098   -0.3733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4519    0.6675   -1.5904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8741    0.7633   -2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7459    1.2336   -3.7039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9159    1.4458   -3.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1217    1.9191   -3.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2752    2.2756   -4.8987 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1183    2.0215   -2.6285 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9378    1.6763   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7624    1.2139   -0.8831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7296    1.0906   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2563   -1.1891   -0.5052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2306   -2.1559   -0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -1.1865    0.7146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0214   -1.5195    1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -2.8062    2.7050 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5384   -2.2409    3.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857   -3.7884    1.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6250   -3.6912    3.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7156    0.0489   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1660    0.4638    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826    1.0875   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6167   -2.3614   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8768   -4.0962   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8331   -3.3733    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301   -3.2687    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6043   -1.1035    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435    0.9089    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1687    1.4650    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9987    1.7079   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316    2.6635    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    0.1686    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -0.1030   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    2.5200   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    0.6569    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -0.1798    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -0.9136    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359    2.2143    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    2.6746    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    2.9593   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252   -0.6426   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    0.3188    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -1.5681   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    1.5683    2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988    0.0888   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629    1.5881    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1552    0.6790    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5177    0.2485    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8433    0.4905   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8137    1.6544   -5.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8225    3.1190   -5.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7867    1.7826   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6209   -1.2812   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8538   -2.9778    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479   -1.8396    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922   -4.6173    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1534   -3.0324    3.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 33 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 48 51  1  0
 46 31  1  0
 43 34  1  0
 43 37  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 15 65  1  6
 16 66  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 24 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  1
 33 80  1  1
 35 81  1  0
 39 82  1  0
 39 83  1  0
 41 84  1  0
 44 85  1  6
 45 86  1  0
 46 87  1  6
 50 88  1  0
 51 89  1  0
M  END


  Mrv1652306252016422D          

 51 53  0  0  1  0            999 V2000
   23.7699   -2.0121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1025   -1.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5150   -2.7967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4350   -2.0121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6900   -2.7967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9999   -3.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0242   -6.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7670   -6.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3097   -6.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953   -6.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8808   -6.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3381   -4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953   -5.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3381   -3.9906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9092   -3.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6236   -3.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0526   -2.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9256   -1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3381   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7506   -1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6236   -2.7530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9091   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7670   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4170   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0670   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5920   -1.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5920   -3.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2420   -1.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2420   -3.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5920   -2.3405    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2420   -2.3405    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.6504   -1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2049   -3.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3800   -4.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0300   -4.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2049   -4.2892    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2049   -5.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5544   -1.7572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1677   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8901   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8821   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1677   -3.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7106   -1.0896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5966   -2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8822   -3.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5966   -3.1341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3110   -1.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4815   -6.0531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1960   -7.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1960   -6.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9104   -6.0531    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
M  END
> <DATABASE_ID>
MMDBc0029589

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=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/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1

> <INCHI_KEY>
ZSLZBFCDCINBPY-ZSJPKINUSA-N

> <FORMULA>
C23H38N7O17P3S

> <MOLECULAR_WEIGHT>
809.571

> <EXACT_MASS>
809.125773051

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
70.62112068041934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-2-({[({[(3R)-3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-5.881619113147957

> <ALOGPS_LOGS>
-2.27

> <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>
363.62999999999994

> <JCHEM_REFRACTIVITY>
172.208

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl-CoA

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001206
     RDKit          3D
Acetyl-CoA
 89 91  0  0  0  0  0  0  0  0999 V2000
   11.5647    0.2166    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3766   -1.0204    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6150   -0.8189    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8218   -2.6646    0.0400 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1049   -3.0216    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475   -2.7605    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833   -1.4211    1.7256 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4459   -0.4828    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546   -0.8570   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2538    0.9002    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    1.6602    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    1.0226    0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    1.5065   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    2.5551   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    0.9313   -0.9347 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1941    1.6419   -1.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.8772    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.0707    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    2.2993    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    0.3557   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    1.1350   -1.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.4172   -1.3543 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9844    0.8289   -2.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -1.2537   -1.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    1.0362   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    0.0882    1.0294 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3824   -1.2892    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.8318    2.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -0.1701    1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974    0.5072    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512    0.2592    0.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7141    0.9608   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8514    0.2098   -0.3733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4519    0.6675   -1.5904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8741    0.7633   -2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7459    1.2336   -3.7039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9159    1.4458   -3.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1217    1.9191   -3.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2752    2.2756   -4.8987 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1183    2.0215   -2.6285 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9378    1.6763   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7624    1.2139   -0.8831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7296    1.0906   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2563   -1.1891   -0.5052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2306   -2.1559   -0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -1.1865    0.7146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0214   -1.5195    1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -2.8062    2.7050 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5384   -2.2409    3.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857   -3.7884    1.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6250   -3.6912    3.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7156    0.0489   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1660    0.4638    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826    1.0875   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6167   -2.3614   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8768   -4.0962   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8331   -3.3733    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301   -3.2687    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6043   -1.1035    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435    0.9089    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1687    1.4650    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9987    1.7079   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316    2.6635    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    0.1686    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -0.1030   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    2.5200   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    0.6569    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -0.1798    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -0.9136    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359    2.2143    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    2.6746    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    2.9593   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252   -0.6426   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    0.3188    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -1.5681   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    1.5683    2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988    0.0888   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629    1.5881    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1552    0.6790    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5177    0.2485    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8433    0.4905   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8137    1.6544   -5.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8225    3.1190   -5.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7867    1.7826   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6209   -1.2812   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8538   -2.9778    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479   -1.8396    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922   -4.6173    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1534   -3.0324    3.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 33 44  1  0
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 46 31  1  0
 43 34  1  0
 43 37  1  0
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 10 60  1  0
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 11 62  1  0
 11 63  1  0
 12 64  1  0
 15 65  1  6
 16 66  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 24 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  1
 33 80  1  1
 35 81  1  0
 39 82  1  0
 39 83  1  0
 41 84  1  0
 44 85  1  6
 45 86  1  0
 46 87  1  6
 50 88  1  0
 51 89  1  0
M  END

HEADER    PROTEIN                                 25-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-20         0                                  
HETATM    1  C   UNK     0      44.370  -3.756   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      43.125  -2.851   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      43.895  -5.221   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.879  -3.756   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.355  -5.221   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      44.800  -6.467   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      31.779 -11.299   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.165 -12.069   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      30.445 -12.069   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      29.111 -11.299   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      27.777 -12.069   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      30.498  -8.989   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.111  -9.759   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      30.498  -7.449   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      27.831  -7.449   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      29.164  -6.679   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.832  -5.139   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.728  -3.035   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.498  -4.369   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.268  -3.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.164  -5.139   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      27.830  -4.369   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      33.165  -4.369   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      36.245  -4.369   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      39.325  -4.369   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      34.705  -2.829   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      34.705  -5.909   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      37.785  -2.829   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      37.785  -5.909   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      34.705  -4.369   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      37.785  -4.369   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      40.414  -3.280   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      41.449  -6.467   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      39.909  -8.007   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      42.989  -8.007   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      41.449  -8.007   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      41.449  -9.547   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      45.835  -3.280   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      46.980  -4.311   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      46.462  -1.873   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      48.313  -3.541   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      46.980  -5.851   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      47.993  -2.034   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      49.647  -4.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      48.313  -6.620   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      49.647  -5.850   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      50.981  -3.540   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      34.499 -11.299   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      35.833 -13.609   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      35.833 -12.069   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.166 -11.299   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                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

COMPND    HMDB0001206
HETATM    1  C1  UNL     1      11.565   0.217   0.011  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.377  -1.020   0.074  1.00  0.00           C  
HETATM    3  O1  UNL     1      13.615  -0.819   0.162  1.00  0.00           O  
HETATM    4  S1  UNL     1      11.822  -2.665   0.040  1.00  0.00           S  
HETATM    5  C3  UNL     1      10.105  -3.022   0.037  1.00  0.00           C  
HETATM    6  C4  UNL     1       9.347  -2.761   1.288  1.00  0.00           C  
HETATM    7  N1  UNL     1       9.183  -1.421   1.726  1.00  0.00           N  
HETATM    8  C5  UNL     1       8.446  -0.483   0.949  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.955  -0.857  -0.138  1.00  0.00           O  
HETATM   10  C6  UNL     1       8.254   0.900   1.405  1.00  0.00           C  
HETATM   11  C7  UNL     1       7.441   1.660   0.367  1.00  0.00           C  
HETATM   12  N2  UNL     1       6.147   1.023   0.195  1.00  0.00           N  
HETATM   13  C8  UNL     1       5.168   1.507  -0.702  1.00  0.00           C  
HETATM   14  O3  UNL     1       5.507   2.555  -1.360  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.849   0.931  -0.935  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.194   1.642  -1.946  1.00  0.00           O  
HETATM   17  C10 UNL     1       2.934   0.877   0.242  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.431   0.071   1.409  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.724   2.299   0.785  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.557   0.356  -0.121  1.00  0.00           C  
HETATM   21  O5  UNL     1       0.927   1.135  -1.062  1.00  0.00           O  
HETATM   22  P1  UNL     1      -0.597   0.417  -1.354  1.00  0.00           P  
HETATM   23  O6  UNL     1      -0.984   0.829  -2.776  1.00  0.00           O  
HETATM   24  O7  UNL     1      -0.511  -1.254  -1.333  1.00  0.00           O  
HETATM   25  O8  UNL     1      -1.769   1.036  -0.320  1.00  0.00           O  
HETATM   26  P2  UNL     1      -2.037   0.088   1.029  1.00  0.00           P  
HETATM   27  O9  UNL     1      -1.382  -1.289   0.883  1.00  0.00           O  
HETATM   28  O10 UNL     1      -1.242   0.832   2.350  1.00  0.00           O  
HETATM   29  O11 UNL     1      -3.653  -0.170   1.358  1.00  0.00           O  
HETATM   30  C14 UNL     1      -4.497   0.507   0.482  1.00  0.00           C  
HETATM   31  C15 UNL     1      -5.951   0.259   0.798  1.00  0.00           C  
HETATM   32  O12 UNL     1      -6.714   0.961  -0.110  1.00  0.00           O  
HETATM   33  C16 UNL     1      -7.851   0.210  -0.373  1.00  0.00           C  
HETATM   34  N3  UNL     1      -8.452   0.667  -1.590  1.00  0.00           N  
HETATM   35  C17 UNL     1      -7.874   0.763  -2.799  1.00  0.00           C  
HETATM   36  N4  UNL     1      -8.746   1.234  -3.704  1.00  0.00           N  
HETATM   37  C18 UNL     1      -9.916   1.446  -3.059  1.00  0.00           C  
HETATM   38  C19 UNL     1     -11.122   1.919  -3.525  1.00  0.00           C  
HETATM   39  N5  UNL     1     -11.275   2.276  -4.899  1.00  0.00           N  
HETATM   40  N6  UNL     1     -12.118   2.021  -2.629  1.00  0.00           N  
HETATM   41  C20 UNL     1     -11.938   1.676  -1.341  1.00  0.00           C  
HETATM   42  N7  UNL     1     -10.762   1.214  -0.883  1.00  0.00           N  
HETATM   43  C21 UNL     1      -9.730   1.091  -1.735  1.00  0.00           C  
HETATM   44  C22 UNL     1      -7.256  -1.189  -0.505  1.00  0.00           C  
HETATM   45  O13 UNL     1      -8.231  -2.156  -0.396  1.00  0.00           O  
HETATM   46  C23 UNL     1      -6.324  -1.186   0.715  1.00  0.00           C  
HETATM   47  O14 UNL     1      -7.021  -1.519   1.875  1.00  0.00           O  
HETATM   48  P3  UNL     1      -6.360  -2.806   2.705  1.00  0.00           P  
HETATM   49  O15 UNL     1      -5.538  -2.241   3.866  1.00  0.00           O  
HETATM   50  O16 UNL     1      -5.386  -3.788   1.751  1.00  0.00           O  
HETATM   51  O17 UNL     1      -7.625  -3.691   3.402  1.00  0.00           O  
HETATM   52  H1  UNL     1      10.716   0.049  -0.677  1.00  0.00           H  
HETATM   53  H2  UNL     1      11.166   0.464   1.004  1.00  0.00           H  
HETATM   54  H3  UNL     1      12.183   1.087  -0.355  1.00  0.00           H  
HETATM   55  H4  UNL     1       9.617  -2.361  -0.764  1.00  0.00           H  
HETATM   56  H5  UNL     1       9.877  -4.096  -0.250  1.00  0.00           H  
HETATM   57  H6  UNL     1       9.833  -3.373   2.117  1.00  0.00           H  
HETATM   58  H7  UNL     1       8.330  -3.269   1.144  1.00  0.00           H  
HETATM   59  H8  UNL     1       9.604  -1.103   2.630  1.00  0.00           H  
HETATM   60  H9  UNL     1       7.644   0.909   2.364  1.00  0.00           H  
HETATM   61  H10 UNL     1       9.169   1.465   1.625  1.00  0.00           H  
HETATM   62  H11 UNL     1       7.999   1.708  -0.574  1.00  0.00           H  
HETATM   63  H12 UNL     1       7.232   2.664   0.812  1.00  0.00           H  
HETATM   64  H13 UNL     1       5.924   0.169   0.749  1.00  0.00           H  
HETATM   65  H14 UNL     1       3.975  -0.103  -1.320  1.00  0.00           H  
HETATM   66  H15 UNL     1       3.580   2.520  -2.120  1.00  0.00           H  
HETATM   67  H16 UNL     1       4.051   0.657   2.120  1.00  0.00           H  
HETATM   68  H17 UNL     1       2.508  -0.180   2.021  1.00  0.00           H  
HETATM   69  H18 UNL     1       3.841  -0.914   1.139  1.00  0.00           H  
HETATM   70  H19 UNL     1       1.936   2.214   1.539  1.00  0.00           H  
HETATM   71  H20 UNL     1       3.676   2.675   1.210  1.00  0.00           H  
HETATM   72  H21 UNL     1       2.437   2.959  -0.068  1.00  0.00           H  
HETATM   73  H22 UNL     1       1.725  -0.643  -0.585  1.00  0.00           H  
HETATM   74  H23 UNL     1       0.959   0.319   0.787  1.00  0.00           H  
HETATM   75  H24 UNL     1      -0.135  -1.568  -2.210  1.00  0.00           H  
HETATM   76  H25 UNL     1      -1.759   1.568   2.714  1.00  0.00           H  
HETATM   77  H26 UNL     1      -4.299   0.089  -0.529  1.00  0.00           H  
HETATM   78  H27 UNL     1      -4.263   1.588   0.420  1.00  0.00           H  
HETATM   79  H28 UNL     1      -6.155   0.679   1.804  1.00  0.00           H  
HETATM   80  H29 UNL     1      -8.518   0.249   0.492  1.00  0.00           H  
HETATM   81  H30 UNL     1      -6.843   0.490  -2.985  1.00  0.00           H  
HETATM   82  H31 UNL     1     -10.814   1.654  -5.600  1.00  0.00           H  
HETATM   83  H32 UNL     1     -11.823   3.119  -5.207  1.00  0.00           H  
HETATM   84  H33 UNL     1     -12.787   1.783  -0.662  1.00  0.00           H  
HETATM   85  H34 UNL     1      -6.621  -1.281  -1.388  1.00  0.00           H  
HETATM   86  H35 UNL     1      -7.854  -2.978   0.029  1.00  0.00           H  
HETATM   87  H36 UNL     1      -5.448  -1.840   0.548  1.00  0.00           H  
HETATM   88  H37 UNL     1      -5.192  -4.617   2.237  1.00  0.00           H  
HETATM   89  H38 UNL     1      -8.153  -3.032   3.934  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59
CONECT    8    9    9   10
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64
CONECT   13   14   14   15
CONECT   15   16   17   65
CONECT   16   66
CONECT   17   18   19   20
CONECT   18   67   68   69
CONECT   19   70   71   72
CONECT   20   21   73   74
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   75
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   76
CONECT   29   30
CONECT   30   31   77   78
CONECT   31   32   46   79
CONECT   32   33
CONECT   33   34   44   80
CONECT   34   35   43
CONECT   35   36   36   81
CONECT   36   37
CONECT   37   38   38   43
CONECT   38   39   40
CONECT   39   82   83
CONECT   40   41   41
CONECT   41   42   84
CONECT   42   43   43
CONECT   44   45   46   85
CONECT   45   86
CONECT   46   47   87
CONECT   47   48
CONECT   48   49   49   50   51
CONECT   50   88
CONECT   51   89
END

HMDB0001206
     RDKit          3D
Acetyl-CoA
 89 91  0  0  0  0  0  0  0  0999 V2000
   11.5647    0.2166    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3766   -1.0204    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6150   -0.8189    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8218   -2.6646    0.0400 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1049   -3.0216    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475   -2.7605    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833   -1.4211    1.7256 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4459   -0.4828    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546   -0.8570   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2538    0.9002    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    1.6602    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    1.0226    0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    1.5065   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    2.5551   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    0.9313   -0.9347 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1941    1.6419   -1.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.8772    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.0707    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    2.2993    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    0.3557   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    1.1350   -1.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.4172   -1.3543 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9844    0.8289   -2.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -1.2537   -1.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    1.0362   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    0.0882    1.0294 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3824   -1.2892    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.8318    2.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -0.1701    1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974    0.5072    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512    0.2592    0.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7141    0.9608   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8514    0.2098   -0.3733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4519    0.6675   -1.5904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8741    0.7633   -2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7459    1.2336   -3.7039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9159    1.4458   -3.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1217    1.9191   -3.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2752    2.2756   -4.8987 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1183    2.0215   -2.6285 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9378    1.6763   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7624    1.2139   -0.8831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7296    1.0906   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2563   -1.1891   -0.5052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2306   -2.1559   -0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -1.1865    0.7146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0214   -1.5195    1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -2.8062    2.7050 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5384   -2.2409    3.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857   -3.7884    1.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6250   -3.6912    3.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7156    0.0489   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1660    0.4638    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826    1.0875   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6167   -2.3614   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8768   -4.0962   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8331   -3.3733    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301   -3.2687    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6043   -1.1035    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435    0.9089    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1687    1.4650    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9987    1.7079   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316    2.6635    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    0.1686    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -0.1030   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    2.5200   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    0.6569    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -0.1798    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -0.9136    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359    2.2143    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    2.6746    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    2.9593   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252   -0.6426   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    0.3188    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -1.5681   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    1.5683    2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988    0.0888   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629    1.5881    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1552    0.6790    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5177    0.2485    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8433    0.4905   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8137    1.6544   -5.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8225    3.1190   -5.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7867    1.7826   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6209   -1.2812   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8538   -2.9778    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479   -1.8396    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922   -4.6173    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1534   -3.0324    3.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 33 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 48 51  1  0
 46 31  1  0
 43 34  1  0
 43 37  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 15 65  1  6
 16 66  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 24 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  1
 33 80  1  1
 35 81  1  0
 39 82  1  0
 39 83  1  0
 41 84  1  0
 44 85  1  6
 45 86  1  0
 46 87  1  6
 50 88  1  0
 51 89  1  0
M  END

Synonyms

Value	Source
AcCoA	ChEBI
Acetyl coenzyme A	ChEBI
S-Acetyl-CoA	ChEBI
S-Acetyl-coenzyme A	ChEBI
Ac-CoA	HMDB
Ac-coenzyme A	HMDB
Ac-S-CoA	HMDB
Ac-S-coenzyme A	HMDB
Acetyl-coenzyme A	HMDB
Acetyl-S-CoA	HMDB
Acetyl-S-coenzyme A	HMDB
Acetylcoenzyme A	HMDB
S-Acetate CoA	HMDB
S-Acetate coenzyme A	HMDB
S-Acetyl coenzyme A	HMDB
coenzyme A, Acetyl	HMDB
Acetyl CoA	HMDB
CoA, Acetyl	HMDB

Molecular Formula

C₂₃H₃₈N₇O₁₇P₃S

Average Mass

809.571

Monoisotopic Mass

809.125773051

IUPAC Name

{[(2R,3S,4R,5R)-2-({[({[(3R)-3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

acetyl-CoA

CAS Registry Number

72-89-9

SMILES

CC(=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/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1

InChI Key

ZSLZBFCDCINBPY-ZSJPKINUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Glycosyl compound
O-glycosyl compound
Pyrrolidinylpyridine
Alkaloid or derivatives
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Oxane
Pyran
Pyridine
Pyrrolidone
2-pyrrolidone
N-alkylpyrrolidine
Pyrrolidine
Tertiary carboxylic acid amide
Heteroaromatic compound
Secondary alcohol
Carboxamide group
Lactam
Azacycle
Organoheterocyclic compound
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Polyol
Acetal
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.3 g/L	ALOGPS
logP	-0.58	ALOGPS
logP	-5.9	ChemAxon
logS	-2.3	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	20	ChemAxon
Refractivity	172.21 m³·mol⁻¹	ChemAxon
Polarizability	70.62 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 35V, positive	splash10-0fb9-0035910000-cecfaf54528fc3ef9f00	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 35V, positive	splash10-0ufr-0005900000-491971eb7a5c2b327554	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 35V, negative	splash10-0a4i-0900000000-1b259612c3897ed851f0	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 35V, negative	splash10-08i0-0001901200-8d4f5232c27f2875cf8b	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 35V, negative	splash10-08i0-0000901200-33f8d3ced8c83336df0c	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 33V, Negative	splash10-0a4i-1101800090-5031dc04edf8ba0f3afb	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 33V, Negative	splash10-0a4i-1101900080-6691464da5a030f7d086	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 33V, Negative	splash10-0a4i-1101900080-8a1491c56fc1331c5df1	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 33V, Negative	splash10-0a4i-1101900080-9ec3eecc20f19a822002	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1901000300-57c996f08055dba75dd7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0902000000-dffb00601bfc54014ae4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2901000000-155f0890adf4c76dca85	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0arr-6820231930-984ae0f98e0d17e4a7fc	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-3910100000-87da6b6d742efbc6e74a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-5900000000-8701decc3b2311880b97	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000000090-fd17a06b039262f96463	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05vx-9100203430-9e39d5da3afdd3a15f91	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00b9-9101401200-719cb55952a06d96d3c8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-02de4c2ee732e6d50b2d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-1901002440-79ee9e61778bd08a750f	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0209000000-84f7f68fc2e83a8ae770	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Endoplasmic reticulum
Extracellular
Golgi apparatus
Membrane
Mitochondria
Nucleus
Peroxisome

Biospecimen Locations

Adipose Tissue
Brain
Feces
Platelet
Prostate
Skeletal Muscle
Spleen

Tissue Locations

Adipose Tissue
Brain
Platelet
Prostate
Skeletal Muscle
Spleen

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191685	Hydroxymethylglutaryl-CoA lyase, mitochondrial	Enzyme	P35914	Homo sapiens
MMDBp0191686	ATP-citrate synthase	Enzyme	P53396	Homo sapiens
MMDBp0191687	Histone acetyltransferase p300	Unknown	Q09472	Homo sapiens
MMDBp0191688	Pyruvate dehydrogenase E1 component subunit beta, mitochondrial	Enzyme	P11177	Homo sapiens
MMDBp0191689	Acetyl-CoA acetyltransferase, cytosolic	Enzyme	Q9BWD1	Homo sapiens
MMDBp0191690	CREB-binding protein	Unknown	Q92793	Homo sapiens
MMDBp0191691	Diamine acetyltransferase 2	Enzyme	Q96F10	Homo sapiens
MMDBp0191692	Malonyl-CoA decarboxylase, mitochondrial	Enzyme	O95822	Homo sapiens
MMDBp0191694	Acetyl-CoA carboxylase 2	Unknown	O00763	Homo sapiens
MMDBp0191695	Pyruvate carboxylase, mitochondrial	Unknown	P11498	Homo sapiens
MMDBp0191696	Arylamine N-acetyltransferase 1	Enzyme	P18440	Homo sapiens
MMDBp0191697	Arylamine N-acetyltransferase 2	Enzyme	P11245	Homo sapiens
MMDBp0191698	5-aminolevulinate synthase, nonspecific, mitochondrial	Unknown	P13196	Homo sapiens
MMDBp0191699	General transcription factor 3C polypeptide 4	Enzyme	Q9UKN8	Homo sapiens
MMDBp0191700	Acyl-coenzyme A thioesterase 12	Enzyme	Q8WYK0	Homo sapiens
MMDBp0191701	Choline O-acetyltransferase	Enzyme	P28329	Homo sapiens
MMDBp0191702	Nuclear receptor coactivator 3	Enzyme	Q9Y6Q9	Homo sapiens
MMDBp0191703	Histone acetyltransferase KAT2B	Enzyme	Q92831	Homo sapiens
MMDBp0191704	Carnitine O-acetyltransferase	Enzyme	P43155	Homo sapiens
MMDBp0191705	Diamine acetyltransferase 1	Enzyme	P21673	Homo sapiens
MMDBp0191706	Serotonin N-acetyltransferase	Enzyme	Q16613	Homo sapiens
MMDBp0191707	3-ketoacyl-CoA thiolase, mitochondrial	Enzyme	P42765	Homo sapiens
MMDBp0191708	Testis-specific chromodomain protein Y 1	Enzyme	Q9Y6F8	Homo sapiens
MMDBp0191709	Fatty acid synthase	Enzyme	P49327	Homo sapiens
MMDBp0191710	Histone acetyltransferase KAT5	Enzyme	Q92993	Homo sapiens
MMDBp0191711	Acetyl-coenzyme A synthetase, cytoplasmic	Enzyme	Q9NR19	Homo sapiens
MMDBp0191712	Acetyl-CoA acetyltransferase, mitochondrial	Enzyme	P24752	Homo sapiens
MMDBp0191713	Nuclear receptor coactivator 1	Enzyme	Q15788	Homo sapiens
MMDBp0191714	Hydroxymethylglutaryl-CoA synthase, mitochondrial	Enzyme	P54868	Homo sapiens
MMDBp0191716	Acetyl-coenzyme A synthetase 2-like, mitochondrial	Enzyme	Q9NUB1	Homo sapiens
MMDBp0191717	Citrate synthase, mitochondrial	Enzyme	O75390	Homo sapiens
MMDBp0191718	Testis-specific chromodomain protein Y 2	Enzyme	Q9Y6F7	Homo sapiens
MMDBp0191719	3-ketoacyl-CoA thiolase, peroxisomal	Enzyme	P09110	Homo sapiens
MMDBp0191720	Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial	Enzyme	P08559	Homo sapiens
MMDBp0191721	Acetyl-CoA carboxylase 1	Unknown	Q13085	Homo sapiens
MMDBp0191722	Trifunctional enzyme subunit beta, mitochondrial	Enzyme	P55084	Homo sapiens
MMDBp0191723	2-amino-3-ketobutyrate coenzyme A ligase, mitochondrial	Enzyme	O75600	Homo sapiens
MMDBp0191724	Pyruvate dehydrogenase E1 component subunit alpha, testis-specific form, mitochondrial	Enzyme	P29803	Homo sapiens
MMDBp0191725	Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial	Unknown	Q02252	Homo sapiens
MMDBp0191726	Glucosamine 6-phosphate N-acetyltransferase	Enzyme	Q96EK6	Homo sapiens
MMDBp0191727	Hydroxymethylglutaryl-CoA synthase, cytoplasmic	Enzyme	Q01581	Homo sapiens
MMDBp0191728	Dihydrolipoyl dehydrogenase, mitochondrial	Unknown	P09622	Homo sapiens
MMDBp0191729	Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex, mitochondrial	Enzyme	P10515	Homo sapiens
MMDBp0191775	Long-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P28330	Homo sapiens
MMDBp0191776	Short-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P16219	Homo sapiens
MMDBp0191777	Medium-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P11310	Homo sapiens
MMDBp0191817	Peroxisomal acyl-coenzyme A oxidase 1	Unknown	Q15067	Homo sapiens
MMDBp0191835	Peroxisomal acyl-coenzyme A oxidase 2	Unknown	Q99424	Homo sapiens
MMDBp0191837	Isovaleryl-CoA dehydrogenase, mitochondrial	Unknown	P26440	Homo sapiens
MMDBp0191863	Peroxisomal acyl-coenzyme A oxidase 3	Unknown	O15254	Homo sapiens
MMDBp0191873	Glutaryl-CoA dehydrogenase, mitochondrial	Unknown	Q92947	Homo sapiens
MMDBp0191896	Hepatic triacylglycerol lipase	Enzyme	P11150	Homo sapiens
MMDBp0191913	Diacylglycerol O-acyltransferase 1	Enzyme	O75907	Homo sapiens
MMDBp0191969	2-oxoisovalerate dehydrogenase subunit beta, mitochondrial	Enzyme	P21953	Homo sapiens
MMDBp0191970	2-oxoisovalerate dehydrogenase subunit alpha, mitochondrial	Unknown	P12694	Homo sapiens
MMDBp0191983	Acyl-CoA desaturase	Unknown	O00767	Homo sapiens
MMDBp0192056	Trifunctional enzyme subunit alpha, mitochondrial	Unknown	P40939	Homo sapiens
MMDBp0192156	Sterol O-acyltransferase 2	Enzyme	O75908	Homo sapiens
MMDBp0192159	Sterol O-acyltransferase 1	Enzyme	P35610	Homo sapiens
MMDBp0192168	N-acetylglutamate synthase, mitochondrial	Enzyme	Q8N159	Homo sapiens
MMDBp0192196	Bile acid-CoA:amino acid N-acyltransferase	Enzyme	Q14032	Homo sapiens
MMDBp0192214	Long-chain-fatty-acid--CoA ligase 4	Unknown	O60488	Homo sapiens
MMDBp0192221	Long-chain-fatty-acid--CoA ligase 1	Unknown	P33121	Homo sapiens
MMDBp0192264	Long-chain-fatty-acid--CoA ligase 6	Unknown	Q9UKU0	Homo sapiens
MMDBp0192285	Long-chain-fatty-acid--CoA ligase 5	Unknown	Q9ULC5	Homo sapiens
MMDBp0192288	Long-chain-fatty-acid--CoA ligase 3	Unknown	O95573	Homo sapiens
MMDBp0192458	Glycerol-3-phosphate acyltransferase 1, mitochondrial	Enzyme	Q9HCL2	Homo sapiens
MMDBp0192622	Trans-2-enoyl-CoA reductase, mitochondrial	Unknown	Q9BV79	Homo sapiens
MMDBp0192623	Peroxisomal trans-2-enoyl-CoA reductase	Enzyme	Q9BY49	Homo sapiens
MMDBp0192655	Cytosolic acyl coenzyme A thioester hydrolase	Enzyme	O00154	Homo sapiens
MMDBp0192656	Acyl-coenzyme A thioesterase 2, mitochondrial	Enzyme	P49753	Homo sapiens
MMDBp0192657	Acyl-coenzyme A thioesterase 4	Enzyme	Q8N9L9	Homo sapiens
MMDBp0192658	Acyl-coenzyme A thioesterase 8	Enzyme	O14734	Homo sapiens
MMDBp0193098	Dihydroxyacetone phosphate acyltransferase	Enzyme	O15228	Homo sapiens
MMDBp0193131	1-acyl-sn-glycerol-3-phosphate acyltransferase gamma	Enzyme	Q9NRZ7	Homo sapiens
MMDBp0193133	1-acyl-sn-glycerol-3-phosphate acyltransferase beta	Enzyme	O15120	Homo sapiens
MMDBp0193135	1-acyl-sn-glycerol-3-phosphate acyltransferase alpha	Enzyme	Q99943	Homo sapiens
MMDBp0193161	Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P45954	Homo sapiens
MMDBp0193343	Very long-chain acyl-CoA synthetase	Enzyme	O14975	Homo sapiens
MMDBp0193442	Peroxisome proliferator-activated receptor gamma	Enzyme	P37231	Homo sapiens
MMDBp0193452	Peroxisome proliferator-activated receptor alpha	Enzyme	Q07869	Homo sapiens
MMDBp0193506	Peroxisome proliferator-activated receptor delta	Enzyme	Q03181	Homo sapiens
MMDBp0193514	Acyl-CoA-binding protein	Enzyme	P07108	Homo sapiens
MMDBp0193570	Histone acetyltransferase KAT2A	Enzyme	Q92830	Homo sapiens
MMDBp0193645	Fatty acid-binding protein, heart	Enzyme	P05413	Homo sapiens
MMDBp0193760	1-acyl-sn-glycerol-3-phosphate acyltransferase epsilon	Enzyme	Q9NUQ2	Homo sapiens
MMDBp0193774	Acetyl-coenzyme A transporter 1	Enzyme	O00400	Homo sapiens
MMDBp0193786	Bile acyl-CoA synthetase	Enzyme	Q9Y2P5	Homo sapiens
MMDBp0193802	Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial	Enzyme	P11182	Homo sapiens
MMDBp0193807	2-acylglycerol O-acyltransferase 2	Enzyme	Q3SYC2	Homo sapiens
MMDBp0193832	Long-chain fatty acid transport protein 3	Enzyme	Q5K4L6	Homo sapiens
MMDBp0193856	Long-chain fatty acid transport protein 1	Transporter	Q6PCB7	Homo sapiens
MMDBp0193877	Acyl-CoA dehydrogenase family member 10	Enzyme	Q6JQN1	Homo sapiens
MMDBp0193881	Acyl-CoA dehydrogenase family member 11	Enzyme	Q709F0	Homo sapiens
MMDBp0193899	Glycerol-3-phosphate acyltransferase 4	Enzyme	Q86UL3	Homo sapiens
MMDBp0193962	Acyl-coenzyme A synthetase ACSM1, mitochondrial	Unknown	Q08AH1	Homo sapiens
MMDBp0193979	Diacylglycerol O-acyltransferase 2	Enzyme	Q96PD7	Homo sapiens
MMDBp0193980	1-acyl-sn-glycerol-3-phosphate acyltransferase delta	Enzyme	Q9NRZ5	Homo sapiens
MMDBp0193981	2-acylglycerol O-acyltransferase 1	Enzyme	Q96PD6	Homo sapiens
MMDBp0193988	3-hydroxymethyl-3-methylglutaryl-CoA lyase, cytoplasmic	Enzyme	Q8TB92	Homo sapiens
MMDBp0193998	Isobutyryl-CoA dehydrogenase, mitochondrial	Unknown	Q9UKU7	Homo sapiens
MMDBp0193999	Acyl-CoA dehydrogenase family member 9, mitochondrial	Unknown	Q9H845	Homo sapiens
MMDBp0194042	Long-chain fatty acid transport protein 4	Enzyme	Q6P1M0	Homo sapiens
MMDBp0194068	Fatty acyl-CoA reductase 1	Enzyme	Q8WVX9	Homo sapiens
MMDBp0194069	Fatty acyl-CoA reductase 2	Enzyme	Q96K12	Homo sapiens
MMDBp0194074	Acyl-CoA wax alcohol acyltransferase 1	Enzyme	Q58HT5	Homo sapiens
MMDBp0194075	Acyl-CoA wax alcohol acyltransferase 2	Enzyme	Q6E213	Homo sapiens
MMDBp0194076	Diacylglycerol O-acyltransferase 2-like protein 6	Enzyme	Q6ZPD8	Homo sapiens
MMDBp0194077	Putative diacylglycerol O-acyltransferase 2-like protein 7	Enzyme	Q6IED9	Homo sapiens
MMDBp0194080	2-acylglycerol O-acyltransferase 3	Enzyme	Q86VF5	Homo sapiens
MMDBp0194083	Lysophospholipid acyltransferase 5	Enzyme	Q6P1A2	Homo sapiens
MMDBp0194085	Lysophosphatidylcholine acyltransferase 1	Unknown	Q8NF37	Homo sapiens
MMDBp0194086	Lysophosphatidylcholine acyltransferase 2	Enzyme	Q7L5N7	Homo sapiens
MMDBp0194104	Lysocardiolipin acyltransferase 1	Enzyme	Q6UWP7	Homo sapiens
MMDBp0191672	Lysophospholipid acyltransferase LPCAT4	Enzyme	Q643R3	Escherichia coli (strain K12)
MMDBp0194108	Glycerol-3-phosphate acyltransferase 3	Enzyme	Q53EU6	Homo sapiens
MMDBp0194143	Glycine N-acyltransferase	Enzyme	Q6IB77	Homo sapiens
MMDBp0194144	Glycine N-acyltransferase-like protein 1	Enzyme	Q969I3	Homo sapiens
MMDBp0194145	Glycine N-acyltransferase-like protein 2	Enzyme	Q8WU03	Homo sapiens
MMDBp0194147	Dihydrolipoamide S-acetyltransferase	Enzyme	Q86YI5	Homo sapiens
MMDBp0194156	Arylamine N-acetyltransferase 2	Enzyme	A4Z6T7	Homo sapiens
MMDBp0194159	Enoyl-CoA delta isomerase 2, mitochondrial	Enzyme	O75521	Homo sapiens
MMDBp0194177	Acyl-CoA synthetase family member 4	Enzyme	Q4L235	Homo sapiens
MMDBp0194181	ACSS2 protein	Enzyme	Q96FY7	Homo sapiens
MMDBp0195030	Very long-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P49748	Homo sapiens
MMDBp0195031	Acyl-coenzyme A oxidase-like protein	Unknown	Q9NUZ1	Homo sapiens
MMDBp0195070	Acyl-coenzyme A synthetase ACSM6, mitochondrial	Unknown	Q6P461	Homo sapiens
MMDBp0195466	Acyl-coenzyme A synthetase ACSM2A, mitochondrial	Unknown	Q08AH3	Homo sapiens
MMDBp0195467	Acyl-coenzyme A synthetase ACSM2B, mitochondrial	Unknown	Q68CK6	Homo sapiens
MMDBp0195468	Acyl-coenzyme A synthetase ACSM3, mitochondrial	Unknown	Q53FZ2	Homo sapiens
MMDBp0195469	Acyl-coenzyme A synthetase ACSM5, mitochondrial	Unknown	Q6NUN0	Homo sapiens
MMDBp0195550	Peroxisomal coenzyme A diphosphatase NUDT7	Unknown	P0C024	Homo sapiens
MMDBp0195764	Elongator complex protein 3	Unknown	Q9H9T3	Homo sapiens
MMDBp0195868	Acyl-coenzyme A synthetase ACSM4, mitochondrial	Unknown	P0C7M7	Homo sapiens
MMDBp0195915	3-oxoacyl-[acyl-carrier-protein] synthase, mitochondrial	Enzyme	Q9NWU1	Homo sapiens
MMDBp0196149	Histone acetyltransferase KAT6B	Enzyme	Q8WYB5	Homo sapiens
MMDBp0196150	MYST3 protein	Enzyme	A5PKX7	Homo sapiens
MMDBp0196151	Histone acetyltransferase KAT8	Enzyme	Q9H7Z6	Homo sapiens
MMDBp0196152	Histone acetyltransferase type B catalytic subunit	Enzyme	O14929	Homo sapiens
MMDBp0196217	Glycerol-3-phosphate acyltransferase 2, mitochondrial	Enzyme	Q6NUI2	Homo sapiens
MMDBp0196288	Chromodomain Y-like protein	Enzyme	Q9Y232	Homo sapiens
MMDBp0196510	Peroxisomal D3,D2-enoyl-CoA isomerase isoform 1 variant	Unknown	Q53GC8	Homo sapiens
MMDBp0196511	Peroxisomal D3,D2-enoyl-CoA isomerase isoform 1 variant	Enzyme	Q53HG3	Homo sapiens
MMDBp0196512	Nef-associated protein 1	Enzyme	Q9BU70	Homo sapiens
MMDBp0196513	Peroxisomal D3,D2-enoyl-CoA isomerase isoform 1 variant	Enzyme	Q59E94	Homo sapiens
MMDBp0196514	Acyl-coenzyme A thioesterase 9, mitochondrial	Enzyme	Q9Y305	Homo sapiens
MMDBp0196515	Acyl-CoA synthetase family member 3, mitochondrial	Enzyme	Q4G176	Homo sapiens
MMDBp0196516	Acyl-coenzyme A thioesterase 1	Enzyme	Q86TX2	Homo sapiens
MMDBp0196517	Cytosolic acyl coenzyme A thioester hydrolase-like	Enzyme	Q6ZUV0	Homo sapiens
MMDBp0196518	Acyl-CoA synthetase family member 2, mitochondrial	Enzyme	Q96CM8	Homo sapiens
MMDBp0196519	Acyl-coenzyme A thioesterase 11	Enzyme	Q8WXI4	Homo sapiens
MMDBp0196520	Long-chain-fatty-acid--CoA ligase ACSBG2	Enzyme	Q5FVE4	Homo sapiens
MMDBp0196521	Long-chain-fatty-acid--CoA ligase ACSBG1	Enzyme	Q96GR2	Homo sapiens
MMDBp0196532	Golgi resident protein GCP60	Unknown	Q9H3P7	Homo sapiens
MMDBp0196533	Acyl-CoA-binding domain-containing protein 4	Unknown	Q8NC06	Homo sapiens
MMDBp0196534	Acyl-CoA-binding domain-containing protein 5	Unknown	Q5T8D3	Homo sapiens
MMDBp0196535	ACAD11 protein	Unknown	Q08AE9	Homo sapiens
MMDBp0196536	Putative uncharacterized protein HADHA	Unknown	Q53T69	Homo sapiens
MMDBp0196537	KIAA1996 protein	Unknown	Q8NCM9	Homo sapiens
MMDBp0196538	Benzodiazepine receptor ligand	Unknown	Q71U42	Homo sapiens
MMDBp0196539	Putative uncharacterized protein HADHA	Unknown	Q53TA2	Homo sapiens
MMDBp0196540	Acyl-CoA-binding domain-containing protein 6	Unknown	Q9BR61	Homo sapiens
MMDBp0196541	PECI protein	Unknown	Q6IBN4	Homo sapiens
MMDBp0196542	Acyl-Coenzyme A binding domain containing 5	Unknown	Q5T8E0	Homo sapiens
MMDBp0196543	Acyl-CoA-binding domain-containing protein 7	Unknown	Q8N6N7	Homo sapiens
MMDBp0196544	Fatty acid-binding protein, intestinal	Unknown	P12104	Homo sapiens
MMDBp0196647	Circadian locomoter output cycles protein kaput	Enzyme	O15516	Homo sapiens
MMDBp0196658	Histone acetyltransferase KAT7	Enzyme	O95251	Homo sapiens
MMDBp0196678	Acyl-CoA synthetase short-chain family member 3, mitochondrial	Unknown	Q9H6R3
MMDBp0196702	Alpha-tubulin N-acetyltransferase	Unknown	Q5SQI0
MMDBp0196841	Heparan-alpha-glucosaminide N-acetyltransferase	Unknown	Q68CP4
MMDBp0196859	Histone acetyltransferase KAT6A	Unknown	Q92794
MMDBp0196897	N-alpha-acetyltransferase 10	Unknown	P41227
MMDBp0196898	N-alpha-acetyltransferase 11	Unknown	Q9BSU3
MMDBp0196899	N-alpha-acetyltransferase 20	Unknown	P61599
MMDBp0196900	N-alpha-acetyltransferase 30	Unknown	Q147X3
MMDBp0196901	N-alpha-acetyltransferase 60	Unknown	Q9H7X0
MMDBp0196903	N-acetylaspartate synthetase	Unknown	Q8N9F0
MMDBp0196905	Bifunctional protein NCOAT	Unknown	O60502

Human Pathways

Pathways

Name	SMPDB/PathBank
LPS and Citrate Signaling and Inflammation
Mevalonate Pathway
Acylcarnitine 3-Hydroxydecanoylcarnitine
Acylcarnitine (7Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-7,9,12,15,18,21-hexaenoylcarnitine
Acylcarnitine Pentacosanoylcarnitine

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000091	4-Coumaroyl-CoA	4-hydroxybenzoyl-CoA	Not Available	VMH; KEGG	11583838 12232327
MMDBr0000149	2-Methylacetoacetyl-CoA	Propionyl-CoA	acetyl-CoA acyltransferase 2	VMH; KEGG	676035
MMDBr0000150	Acetyl-CoA	Acetoacetyl-CoA	acetyl-CoA acetyltransferase 1	VMH	30371894
MMDBr0000151	Acetyl-CoA	Acetoacetyl-CoA	acetyl-CoA acetyltransferase 2	VMH; KEGG	11108725
MMDBr0000153	3-Oxodecanoyl-CoA	Octanoyl-CoA	acetyl-CoA acyltransferase 1	VMH; KEGG	1679347
MMDBr0000154	3-Oxododecanoyl-CoA	Decanoyl-CoA (N-C10:0CoA)	acetyl-CoA acyltransferase 1	VMH	1679347
MMDBr0000155	3-Oxotetradecanoyl-CoA	Lauroyl-CoA	acetyl-CoA acyltransferase 1	VMH; KEGG	1679347
MMDBr0000156	3-Oxohexadecanoyl-CoA	Tetradecanoyl-CoA	acetyl-CoA acyltransferase 1	VMH; KEGG	1679347
MMDBr0000157	3-Oxooctadecanoyl-CoA	Palmityl-CoA	acetyl-CoA acyltransferase 1	VMH	1679347
MMDBr0000158	3-oxohexacosanoyl-CoA	Tetracosanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	1679347
MMDBr0000163	Hydrogen carbonate	Malonyl-CoA	acetyl-CoA carboxylase beta	VMH	10677481
MMDBr0000174	Glucosamine 6-phosphate	N-Acetyl-D-Glucosamine 6-Phosphate	Not Available	VMH	30371894
MMDBr0000180	L-Glutamic acid	N-Acetylglutamic acid	N-acetylglutamate synthase	VMH; KEGG	12459178
MMDBr0000184	Citric acid	Oxalacetic acid	Not Available	VMH; KEGG	2295639
MMDBr0000197	Acetyl-CoA	Acetic acid	acyl-CoA thioesterase 12	VMH	16951743 16951744 6109001
MMDBr0000205	Acetic acid	Acetyl-CoA	acyl-CoA synthetase short-chain family member 1	VMH; KEGG	11150295 4326157
MMDBr0000352	L-Aspartic acid	N-Acetyl-L-aspartic acid	Not Available	VMH	11279290
MMDBr0000464	Choline	Acetylcholine	choline O-acetyltransferase	VMH; KEGG	10861222
MMDBr0000465	Choline	Acetylcholine	choline O-acetyltransferase	VMH; KEGG	10861222
MMDBr0000489	L-Citramalyl-CoA	Acetyl-CoA	Not Available	VMH	13783048
MMDBr0000544	Oxalacetic acid	Citric acid	citrate synthase	VMH; KEGG	16006620 9933076
MMDBr0000548	L-Carnitine	L-Acetylcarnitine	carnitine O-acetyltransferase	VMH; KEGG	11257506 3759988
MMDBr0000549	L-Acetylcarnitine	L-Carnitine	carnitine O-acetyltransferase	VMH; KEGG	3759988
MMDBr0000550	L-Carnitine	L-Acetylcarnitine	carnitine O-acetyltransferase	VMH; KEGG	7829107
MMDBr0000551	L-Carnitine	L-Acetylcarnitine	carnitine O-acetyltransferase	VMH; KEGG	11257506 7829107
MMDBr0001147	4,8 Dimethylnonanoyl Coenzyme A	2,6 Dimethylheptanoyl Coenzyme A	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	9819701
MMDBr0001148	Tetradecanoyl-CoA	Acetyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344
MMDBr0001149	Pentadecanoyl Coenzyme A	Propionyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344
MMDBr0001150	Palmityl-CoA	Acetyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344 3035565
MMDBr0001151	Palmityl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001152	Palmityl-CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001153	(2E)-Hexadecenoyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001154	Palmitoleyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001155	Heptadecanoyl Coenzyme A	Propionyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344
MMDBr0001156	Stearoyl-CoA	Palmityl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344 3035565
MMDBr0001157	Stearoyl-CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001158	Trans-Octadec-2-enoyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001159	11-Octadecenoyl Coenzyme A	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001160	oleoyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001161	Linoleoyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001162	Alpha-Linolenoyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001163	Gamma-linolenoyl-CoA	Hydrogen peroxide	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001164	Gamma-linolenoyl-CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001165	Stearidonoyl CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001166	Stearidonoyl CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001167	Eicosanoyl-CoA	Stearoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001168	Eicosanoyl-CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001169	8Z,11Z,14Z-eicosatrienoyl-CoA	Gamma-linolenoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001170	Arachidonyl-CoA	Acetyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344 3035565
MMDBr0001171	Eicosatetranoyl coenzyme A	Stearidonoyl CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001172	(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA	Stearidonoyl CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001173	(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA	Stearidonoyl CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001174	Adrenyl coenzyme A	Arachidonyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001175	Adrenyl coenzyme A	Arachidonyl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001176	Docosa-4,7,10,13,16-pentaenoyl CoA	Gamma-linolenoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001177	Docosa-4,7,10,13,16-pentaenoyl CoA	Gamma-linolenoyl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001178	Docosa-4,7,10,13,16-pentaenoyl CoA	Hydrogen peroxide	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001179	Docosa-4,7,10,13,16-pentaenoyl CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001180	Cervonyl Coenzyme A	Acetyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344 3035565
MMDBr0001181	Cervonyl Coenzyme A	(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344 3035565
MMDBr0001182	Cervonyl Coenzyme A	(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001183	Tetracosanoyl-CoA	Eicosanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001184	Nervonyl CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001185	Tetracosatetraenoyl CoA	Adrenyl coenzyme A	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001186	(9Z,12Z,15Z,18Z,21Z)-Tetracosapentaenoyl Coenzyme A	Clupanodonyl CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001187	Tetracosapentaenoyl coenzyme A, n-6	Docosa-4,7,10,13,16-pentaenoyl CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001188	Tetracosahexaenoyl CoA	Cervonyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001189	hexacosanoyl-CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001190	Octanoyl-CoA	Acetyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344 3035565
MMDBr0001196	Malonyl-CoA	Octanoyl-CoA	fatty acid synthase	VMH	11756679 15507492 2669958
MMDBr0001351	Glycine	L-2-Amino-3-oxobutanoic acid	glycine C-acetyltransferase	VMH; KEGG	30371894
MMDBr0001447	Acetoacetyl-CoA	3-Hydroxy-3-methylglutaryl-CoA	3-hydroxy-3-methylglutaryl-CoA synthase 1 (soluble)	VMH	1358203
MMDBr0001448	Acetoacetyl-CoA	3-Hydroxy-3-methylglutaryl-CoA	3-hydroxy-3-methylglutaryl-CoA synthase 2 (mitochondrial)	VMH	7893153
MMDBr0001451	3-Hydroxy-3-methylglutaryl-CoA	Acetoacetic acid	3-hydroxymethyl-3-methylglutaryl-CoA lyase	VMH	11129331
MMDBr0001452	3-Hydroxy-3-methylglutaryl-CoA	Acetoacetic acid	3-hydroxymethyl-3-methylglutaryl-CoA lyase	VMH	11111079
MMDBr0001522	Malonyl-CoA	Palmitic acid	ELOVL fatty acid elongase 2	VMH	11756679 15507492 2669958
MMDBr0001915	Pristanoyl Coenzyme A	4,8 Dimethylnonanoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	11591435 12814641 15599942 1679347 7487879 8188243
MMDBr0002034	Putrescine	N-Acetylputrescine	spermidine/spermine N1-acetyltransferase 1	VMH; KEGG	30371894
MMDBr0002168	Serotonin	N-Acetylserotonin	aralkylamine N-acetyltransferase	VMH	8661026
MMDBr0002503	3-Oxohexanoyl-CoA	Butyryl-CoA	acetyl-CoA acyltransferase 1	VMH	10806397 1121274 1679347 1735445 1979337 2048733 3194209 6378901 8241273
MMDBr0002566	3-Hydroxy-3-methylglutaryl-CoA	Acetoacetyl-CoA	3-hydroxy-3-methylglutaryl-CoA synthase 1 (soluble)	VMH	11087424 11108725 1358203 7893153
MMDBr0002596	S-Acetyldihydrolipoamide	Dihydrolipoamide	dihydrolipoamide S-acetyltransferase	VMH	12108679 14741190
MMDBr0002634	Octanoyl-CoA	3-Oxodecanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	1121274 1679347 3194209 6378901 8241273
MMDBr0002638	3-Oxotetradecanoyl-CoA	Lauroyl-CoA	acetyl-CoA acyltransferase 1	VMH	1121274 1679347 3194209 6378901 8241273
MMDBr0002650	3-Oxohexadecanoyl-CoA	Tetradecanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	10706581 1121274 1679347 3194209 6378901 8241273
MMDBr0002681	Decanoyl-CoA (N-C10:0CoA)	3-Oxododecanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	1121274 1679347 3194209 6378901 8241273
MMDBr0002688	3-Oxooctanoyl-CoA	Hexanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	1121274 1679347 3194209 6378901 8241273
MMDBr0002978	3-Oxolaur-Cis-5-Enoyl Coenzyme A	3Z-dodecenoyl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0002979	3-Oxooleoyl Coenzyme A	Palmitoleyl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0003966	Spermidine	N1-Acetylspermidine	Not Available	VMH	10978316
MMDBr0003967	Spermidine	N8-Acetylspermidine	Not Available	VMH	0
MMDBr0003968	N1-Acetylspermidine	N1,N8-Diacetylspermidine	Not Available	VMH	0
MMDBr0003969	Spermine	N1-Acetylspermine	Not Available	VMH	10978316
MMDBr0003970	N1-Acetylspermine	N1,N12-Diacetylspermine	Not Available	VMH	0
MMDBr0004012	3-Oxolinoleoyl Coenzyme A	Cis,Cis-Palmito-7,10-Dienoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	10407780 7923814 9568246 9920399
MMDBr0004013	3-Oxolinoleoyl Coenzyme A	Cis,Cis-Palmito-7,10-Dienoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	10407780 7923814 9568246 9920399
MMDBr0004014	3-Oxo-Cis,Cis-5,8-Tetradecadienoyl Coenzyme A	cis,cis-3,6-Dodecadienoyl-CoA	acetyl-CoA acyltransferase 2	VMH	10407780 7923814 9568246 9920399
MMDBr0004015	3-Oxo-Cis,Cis-5,8-Tetradecadienoyl Coenzyme A	cis,cis-3,6-Dodecadienoyl-CoA	acetyl-CoA acyltransferase 1	VMH	10407780 7923814 9568246 9920399
MMDBr0004016	3-Oxolaur-6-Cis-Enoyl Coenzyme A	4-Decenoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	10407780 7923814 9568246 9920399
MMDBr0004017	3-Oxolaur-6-Cis-Enoyl Coenzyme A	4-Decenoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	10407780 7923814 9568246 9920399
MMDBr0004149	L-Methionine	N-Acetyl-L-methionine	N-acetylglutamate synthase	VMH	12459178 12594532
MMDBr0004150	L-Alanine	N-Acetyl-L-alanine	N-acetylglutamate synthase	VMH	12459178 12594532
MMDBr0004151	L-Asparagine	N-Acetylasparagine	N-acetylglutamate synthase	VMH	12459178 12594532
MMDBr0004170	Carnosine	Acetylcarnosine	Not Available	VMH	1127438 11390029 9916263
MMDBr0004196	L-Cystathionine	N-Acetyl-L-Cystathionine	N-acetylglutamate synthase	VMH	7126172
MMDBr0004201	L-Cysteine	Acetylcysteine	N-acetylglutamate synthase	VMH	7126172 8898873
MMDBr0004239	Leukotriene E4	N-Acetyl-Leukotriene E4	Not Available	VMH	10833489 9526099 9755286 9870464
MMDBr0004240	Leukotriene E4	N-Acetyl-Leukotriene E4	N(alpha)-acetyltransferase 10, NatA catalytic subunit	VMH	10833489 9526099 9755286 9870464
MMDBr0004404	3-Oxopalmitoleoyl Coenzyme A	Cis-Myrist-7-Enoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	7923814 9568246 9920399
MMDBr0004405	3-Oxopalmitoleoyl Coenzyme A	Cis-Myrist-7-Enoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	7923814 9568246 9920399
MMDBr0004421	3-Oxo-Dihomo-Gama-Linolenoyl Coenzyme A	Gamma-linolenoyl-CoA	acetyl-CoA acyltransferase 1	VMH	10407780 7775433
MMDBr0004422	3-Oxo-6Z,9Z,12Z-Octadecatrienoyl Coenzyme A	4Z,7Z,10Z-Hexadecatrienoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	10407780 7775433
MMDBr0004438	3-Oxo-Cis-8-Tetradecenoyl Coenzyme A	Cis-6-Dodecenoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	10407780 7775433
MMDBr0004505	3-Oxo-(4R,8R,12R)-Trimethyl-Tridecanoyl Coenzyme A	(2R,6R,10R)-Trimethyl-Hendecanoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	11060359
MMDBr0004562	3-Oxo-All-Cis-6,9,12,15,18-Tetracosapentaenoyl Coenzyme A	Adrenyl coenzyme A	acetyl-CoA acyltransferase 1	VMH	11734209
MMDBr0004603	3-Oxo-4(R),8-Dimethyl-Nonanoyl Coenzyme A	2(R),6-Dimethyl-Heptanoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	10407780 9469587 9819701
MMDBr0004605	3-Oxo-4-Methyl-Pentanoyl Coenzyme A	Isobutyryl-CoA	acetyl-CoA acyltransferase 2	VMH	10407780 9469587 9819701
MMDBr0004711	3,5-Dioxo-12(R)-Hydroxy-Eicosa-8E,10E,14Z-Trienoyl Coenzyme A	3-Oxo-10(R)-Hydroxy-Octadeca-6E,8E,12Z-Trienoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	7649996
MMDBr0004712	3,5-Dioxo-12(R)-Hydroxy-Eicosa-8E,10E,14Z-Trienoyl Coenzyme A	3-Oxo-10(R)-Hydroxy-Octadeca-6E,8E,12Z-Trienoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	7649996
MMDBr0004726	3,5-Dioxo-12(S)-Hydroxy-Eicosa-8E,10E,14Z-Trienoyl Coenzyme A	3-Oxo-10(S)-Hydroxy-Octadeca-6E,8E,12Z-Trienoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	7649996
MMDBr0004727	3,5-Dioxo-12(S)-Hydroxy-Eicosa-8E,10E,14Z-Trienoyl Coenzyme A	3-Oxo-10(S)-Hydroxy-Octadeca-6E,8E,12Z-Trienoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	7649996
MMDBr0004751	3-Oxo-10(R)-Hydroxy-Octadeca-6E,8E,12Z-Trienoate	8(R)-Hydroxy-Hexadeca-4E,6E,10Z-Trienoate	acetyl-CoA acyltransferase 2	VMH	11356170
MMDBr0004752	3-Oxo-8(R)-Hydroxy-Hexadeca-6E,10Z-Dienoate	6(R)-Hydroxy-Tetradeca-4E,8Z-Dienoate	acetyl-CoA acyltransferase 2	VMH	11356170
MMDBr0004756	3-Oxo-6(R)-Hydroxy-Tetradec-8-Cis-Enoate	4(R)-Hydroxy-Dodec-6Z-Enoate	acetyl-CoA acyltransferase 2	VMH	11356170
MMDBr0004762	3-Oxo-8(S)-Hydroxy-Hexadeca-6E,10Z-Dienoate	6(S)-Hydroxy-Tetradeca-4E,8Z-Dienoate	acetyl-CoA acyltransferase 2	VMH	11356170
MMDBr0004766	3-Oxo-6(S)-Hydroxy-Tetradec-8Z-Enoate	4(S)-Hydroxy-Dodec-6Z-Enoate	acetyl-CoA acyltransferase 2	VMH	11356170
MMDBr0004798	3-Oxo-5(S),12(R)-Dihydroxy-Eicosa-8-Trans-6,14-Cis-Trienoyl Coenzyme A	3(S),10(R)-Oh-Octadeca-6-Trans-4,12-Cis-Trienoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	11368003 9862787
MMDBr0004799	3-Oxo-5(S),12(R)-Dihydroxy-Eicosa-8-Trans-6,14-Cis-Trienoyl Coenzyme A	3(S),10(R)-Oh-Octadeca-6-Trans-4,12-Cis-Trienoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	11368003 9862787
MMDBr0004920	18,20-Dioxo-20 Coenzyme A-Leukotriene B4	18 Coenzyme A-18-Oxo-Dinorleukotriene B4	acetyl-CoA acyltransferase 2	VMH	12054595
MMDBr0004921	18,20-Dioxo-20 Coenzyme A-Leukotriene B4	18 Coenzyme A-18-Oxo-Dinorleukotriene B4	acetyl-CoA acyltransferase 1	VMH	12054595
MMDBr0004946	Coenzyme A-20-Cooh-18-Oxo-Lte4	Coenzyme A-Omega-Cooh-Dinor-Lte4	acetyl-CoA acyltransferase 1	VMH	12054595
MMDBr0004968	S-[2-Carboxy-1-(1 H-Imidazol-4-Yl)Ethyl]-L-Cysteine	N-Acetyl-S-[2-Carboxy-1-(1 H-Imidazol-4-Yl)Ethyl]-L-Cysteine	Not Available	VMH	11669511 8898873
MMDBr0005177	(2E)-Decenoyl-CoA	Octanoyl-CoA	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005178	(2E)-Decenoyl-CoA	Octanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	20558530
MMDBr0005185	2,7-Decadienoyl Coenzyme A	5-Octenoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005186	2,7-Decadienoyl Coenzyme A	5-Octenoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	20558530
MMDBr0005192	Decanoyl-CoA (N-C10:0CoA)	Octanoyl-CoA	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005193	Decanoyl-CoA (N-C10:0CoA)	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	11411544 HMDB01070
MMDBr0005194	Sebacoyl Coenzyme A	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	15060085 9827430
MMDBr0005196	Undecanoyl Coenzyme A	Nonanoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	18391478 HMDB00847
MMDBr0005197	5-Dodecenoyl Coenzyme A	3-Decenoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005198	(2E)-Dodecenoyl-CoA	Decanoyl-CoA (N-C10:0CoA)	acetyl-CoA acyltransferase 1	VMH	10709653 11296696 11330072 16766224
MMDBr0005200	2,6-Dodecadienoyl Coenzyme A	4-Decenoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005201	2,6,9-Dodecatrienoyl Coenzyme A	4,7-Decadienoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005202	2,6,9-Dodecatrienoyl Coenzyme A	4,7-Decadienoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	20558530 20064629
MMDBr0005205	Lauroyl-CoA	Decanoyl-CoA (N-C10:0CoA)	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005206	Lauroyl-CoA	Decanoyl-CoA (N-C10:0CoA)	acetyl-CoA acyltransferase 1	VMH	11411544 HMDB06404
MMDBr0005208	Dodecanedioyl Coenzyme A	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	15060085 9827430 20543534
MMDBr0005212	4,8,12-Trimethyltridecanoyl-CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	HMDB02221 11591435
MMDBr0005213	Tridecanoyl Coenzyme A	Undecanoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	18391478
MMDBr0005214	7-Tetradecenoyl Coenzyme A	5-Dodecenoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005215	5-Tetradecenoyl Coenzyme A	3Z-dodecenoyl-CoA	acetyl-CoA acyltransferase 1	VMH	10709653 11296696 11330072 16766224
MMDBr0005217	5,8,11-Tetradecatrienoyl Coenzyme A	3,6,9-Dodecatrienoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005218	5,8,11-Tetradecatrienoyl Coenzyme A	3,6,9-Dodecatrienoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	20558530
MMDBr0005219	Tetradecanoyl-CoA	Lauroyl-CoA	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005220	Tetradecanoyl-CoA	Lauroyl-CoA	acetyl-CoA acyltransferase 1	VMH	11411544
MMDBr0005222	Tetradecanedioyl Coenzyme A	Dodecanedioyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	15060085 9827430 HMDB02095 12651823
MMDBr0005225	Pentadecanoyl Coenzyme A	Tridecanoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	18391478
MMDBr0005228	Palmitoleyl-CoA	7-Tetradecenoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005229	7-Hexadecenoyl Coenzyme A	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	10709653 11296696 11330072 16766224
MMDBr0005230	7,10-Hexadecadienoyl Coenzyme A	5,8-Tetradecadienoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005232	2,7,10-Hexadecatrienoyl Coenzyme A	5,8-Tetradecadienoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	20558530
MMDBr0005233	7,10,13-Hexadecatrienoyl Coenzyme A	5,8,11-Tetradecatrienoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005236	2,7,10-Hexadecatrienoyl Coenzyme A	5,8-Tetradecadienoyl Coenzyme A	hydroxyacyl-CoA dehydrogenase/3-ketoacyl-CoA thiolase/enoyl-CoA hydratase (trifunctional protein), alpha subunit	VMH	20195903 20490924 17143551
MMDBr0005239	2,7,10,13-Hexadecatetraenoyl Coenzyme A	5,8,11-Tetradecatrienoyl Coenzyme A	hydroxyacyl-CoA dehydrogenase/3-ketoacyl-CoA thiolase/enoyl-CoA hydratase (trifunctional protein), alpha subunit	VMH	20195903 20490924 17143551
MMDBr0005240	2,7,10,13-Hexadecatetraenoyl Coenzyme A	5,8,11-Tetradecatrienoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	7876265 20558530
MMDBr0005250	Palmityl-CoA	Tetradecanoyl-CoA	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005251	Palmityl-CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	11411544 7876265 HMDB01521
MMDBr0005253	Hexadecanedioyl Coenzyme A	Tetradecanedioyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	15060085 9827430
MMDBr0005256	Heptadecanoyl Coenzyme A	Pentadecanoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	18391478
MMDBr0005257	11-Octadecenoyl Coenzyme A	Palmitoleyl-CoA	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005258	oleoyl-CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	10709653 11296696 11330072 16766224 3821403
MMDBr0005260	Linoleoyl-CoA	7,10-Hexadecadienoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH
MMDBr0005261	Gamma-linolenoyl-CoA	4,7,10-Hexadecatrienoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005262	Alpha-Linolenoyl-CoA	7,10,13-Hexadecatrienoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005263	2,6,9,12-Octadecatetraenoyl Coenzyme A	4,7,10-Hexadecatrienoyl Coenzyme A	hydroxyacyl-CoA dehydrogenase/3-ketoacyl-CoA thiolase/enoyl-CoA hydratase (trifunctional protein), alpha subunit	VMH	20195903 20490924 17143551
MMDBr0005264	2,6,9,12-Octadecatetraenoyl Coenzyme A	4,7,10-Hexadecatrienoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	20064629 9799802
MMDBr0005265	Stearidonoyl CoA	4,7,10,13-Hexadecatetraenoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005266	Stearidonoyl CoA	4,7,10,13-Hexadecatetraenoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	20558530
MMDBr0005269	11-Eicosenoyl Coenzyme A	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	20626744 3821403
MMDBr0005270	2,5,8,11,14-Eicosapentaenoyl Coenzyme A	3,6,9,12-Octadecatetraenoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	20064629 9799802
MMDBr0005271	5,8,11,14,17-Eicosapentenoyl Coenzyme A	3,6,9,12,15-Octadecapentenoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005272	13-Docosenoyl Coenzyme A	11-Eicosenoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	20626744
MMDBr0005277	2,7,10,13,16,19-Docosahexenoyl Coenzyme A	5,8,11,14,17-Eicosapentenoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005283	Docosanoyl-CoA	Eicosanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	11124748
MMDBr0005286	Nervonyl CoA	13-Docosenoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	20626744
MMDBr0005287	Tetracosanoyl-CoA	Docosanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	2117919
MMDBr0005291	Pentanoyl Coenzyme A	Propionyl-CoA	acetyl-CoA acyltransferase 2	VMH	10200137
MMDBr0005295	trans-2-Hexenoyl-CoA	Butyryl-CoA	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005296	trans-2-Hexenoyl-CoA	Butyryl-CoA	acetyl-CoA acyltransferase 1	VMH	20064629
MMDBr0005299	Hexanoyl-CoA	Butyryl-CoA	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005300	Hexanoyl-CoA	Butyryl-CoA	acetyl-CoA acyltransferase 1	VMH	11356164 HMDB01088
MMDBr0005301	Adipoyl Coenzyme A	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	15060085 9827430
MMDBr0005302	Heptanoyl Coenzyme A	Pentanoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	18391478
MMDBr0005303	5-Octenoyl Coenzyme A	3-Hexenoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005304	5-Octenoyl Coenzyme A	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	20558530
MMDBr0005305	Octanoyl-CoA	Hexanoyl-CoA	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005306	Octanoyl-CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	11411544 HMDB02845
MMDBr0005307	Suberyl Coenzyme A	Adipoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	15060085 9827430
MMDBr0005308	4,8 Dimethylnonanoyl Coenzyme A	2,6-Dimethylheptanoyl-CoA	Not Available	VMH	9469587 HMDB06258 9714723 11591435
MMDBr0005309	Nonanoyl Coenzyme A	Heptanoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	18391478 HMDB00666
MMDBr0005316	Trans2,6Dodecadienoyl Coenzyme A	Trans4Decenoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005317	2,6-Dodecadienoyl Coenzyme A	4-Decenoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	20558530
MMDBr0006027	Glycine	Acetylglycine	Not Available	VMH	30371894
MMDBr0006028	L-Lysine	N-alpha-Acetyl-L-lysine	Not Available	VMH	30371894
MMDBr0006074	L-Threonine	N-Acetylthreonine	Not Available	VMH	30371894
MMDBr0006082	L-Isoleucine	N-Acetylisoleucine	Not Available	VMH	30371894
MMDBr0006086	L-Leucine	N-Acetylleucine	Not Available	VMH	30371894
MMDBr0006116	L-Homoserine	Acetylhomoserine	Not Available	VMH	30371894
MMDBr0006892	gamma-Hydroxybutyrate	4-Hydroxybutyryl-CoA	Not Available	VMH	30371894
MMDBr0007003	(S)-5-Amino-3-oxohexanoate	L-3-Aminobutyryl-CoA	Not Available	VMH	30371894
MMDBr0007008	2-Hydroxyglutarate	2-Hydroxyglutaryl-CoA	Not Available	VMH	30371894
MMDBr0007009	Glutaric acid	Acetic acid	Not Available	VMH	30371894
MMDBr0007013	Acetic acid	Butyric acid	Not Available	VMH	30371894
MMDBr0007038	3-Carboxy-3-hydroxy-4-methylpentanoate	alpha-Ketoisovaleric acid	Not Available	VMH	30371894
MMDBr0007043	L-Glutamic acid	N-Acetylglutamic acid	Not Available	VMH	30371894
MMDBr0007131	S-Acetyldihydrolipoamide	Dihydrolipoamide	Not Available	VMH	30371894
MMDBr0007215	L-Serine	O-Acetyl-L-serine	Not Available	VMH	30371894
MMDBr0007232	Butyryl-CoA	3-Oxohexanoyl-CoA	Not Available	VMH	30371894
MMDBr0007233	Hexanoyl-CoA	3-Oxooctanoyl-CoA	Not Available	VMH	30371894
MMDBr0007234	Octanoyl-CoA	3-Oxodecanoyl-CoA	Not Available	VMH	30371894
MMDBr0007235	Decanoyl-CoA (N-C10:0CoA)	3-Oxododecanoyl-CoA	Not Available	VMH	30371894
MMDBr0007236	Lauroyl-CoA	3-Oxotetradecanoyl-CoA	Not Available	VMH	30371894
MMDBr0007237	Tetradecanoyl-CoA	3-Oxohexadecanoyl-CoA	Not Available	VMH	30371894
MMDBr0007413	D-Glucosamine 1-phosphate	N-Acetyl-glucosamine 1-phosphate	Not Available	VMH	30371894
MMDBr0007482	2-Methylacetoacetyl-CoA	Propionyl-CoA	Not Available	VMH	30371894
MMDBr0007512	Citric acid	Oxalacetic acid	Not Available	VMH	30371894
MMDBr0007614	Hydrogen carbonate	Malonyl-CoA	Not Available	VMH; KEGG	30371894
MMDBr0007691	Acetoacetyl-CoA	Acetoacetic acid	Not Available	VMH	30371894
MMDBr0007732	Acetic acid	Butyric acid	Not Available	VMH	30371894
MMDBr0007837	(S)-malate(2-)	Glyoxylic acid	Not Available	VMH	30371894
MMDBr0007838	Glycine	L-2-Amino-3-oxobutanoic acid	Not Available	VMH	30371894
MMDBr0007869	3-Hydroxy-3-methylglutaryl-CoA	Acetoacetic acid	Not Available	VMH	30371894
MMDBr0007895	D-Maltose	Acetyl-maltose	Not Available	VMH	30371894
MMDBr0007965	Spermidine	N1-Acetylspermidine	Not Available	VMH	30371894
MMDBr0007966	Spermidine	N8-Acetylspermidine	Not Available	VMH	30371894
MMDBr0008087	2,3,4,5-Tetrahydrodipicolinate	N_Acetyl_L_2_amino_6_oxopimelate	Not Available	VMH	30371894
MMDBr0008103	3-Hydroxy-3-methylglutaryl-CoA	Acetoacetyl-CoA	Not Available	VMH	30371894
MMDBr0008183	(R)-acetoin	Acetaldehyde	Not Available	VMH	30371894
MMDBr0008191	Oxoglutaric acid	(2R)-Homocitric acid	Not Available	VMH	30371894
MMDBr0008259	3-Oxoadipyl-CoA	Succinyl-CoA	Not Available	VMH	30371894
MMDBr0008260	cis-dihydrodiol derivative of phenylacetyl-CoA	3-Hydroxyadipyl-CoA	Not Available	VMH	30371894
MMDBr0008326	L-Homoserine	O-Acetyl-L-homoserine	Not Available	VMH	30371894
MMDBr0008384	Butyric acid	Acetic acid	Not Available	VMH	30371894
MMDBr0008440	alpha-Ketoisovaleric acid	3-Carboxy-3-hydroxy-4-methylpentanoate	Not Available	VMH	30371894
MMDBr0008450	Oleic acid	Malonyl-CoA	Not Available	VMH	30371894
MMDBr0008555	L-Tyrosine	N-Acetyl-L-tyrosine	Not Available	VMH	30371894
MMDBr0008567	3-Methoxytyrosine	N-Acetylvanilalanine	Not Available	VMH	30371894
MMDBr0009429	11,12-Epoxyeicosatrienoic acid	9,10-Epoxy-12Z-Octadecenoic Acid	aminoadipate-semialdehyde dehydrogenase	VMH	30371894
MMDBr0009430	9,10-Epoxy-12Z-Octadecenoic Acid	7,8-Epoxy-(4Z,10Z)-Hexadecadienoic Acid	aminoadipate-semialdehyde dehydrogenase	VMH	30371894
MMDBr0009431	7,8-Epoxy-(4Z,10Z)-Hexadecadienoic Acid	5,6-Epoxy-(8Z)-Tetradecenoic Acid	aminoadipate-semialdehyde dehydrogenase	VMH	30371894
MMDBr0009432	10,11-Epoxy-(4Z,7Z)-Hexadecadienoic Acid	8,9-Epoxy-(5Z)-Tetradecenoic Acid	aminoadipate-semialdehyde dehydrogenase	VMH	30371894
MMDBr0009480	20-Carboxy-leukotriene B4	18-Carboxy Dinor Leukotriene B4	Not Available	VMH	30371894
MMDBr0010008	12Z,15Z,18Z,21Z-Tetracosatetraenoyl Coenzyme A	Hydrogen peroxide	Not Available	VMH	30371894
MMDBr0010009	(9Z,12Z,15Z,18Z,21Z)-Tetracosapentaenoyl Coenzyme A	Hydrogen peroxide	Not Available	VMH	30371894
MMDBr0010010	Tetracosatetraenoyl CoA	Hydrogen peroxide	Not Available	VMH	30371894
MMDBr0010011	Tricosanoyl Coenzyme A	Hydrogen peroxide	Not Available	VMH	30371894
MMDBr0010018	3-oxotetracosanoyl-CoA	Docosanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0010022	3-oxodocosanoyl-CoA	Eicosanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0010026	3-oxoicosanoyl-CoA	Stearoyl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0010033	3-Oxooctanoyl-CoA	Hexanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0010037	3-Oxohexanoyl-CoA	Butyryl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0010043	3-oxodocosanoyl-CoA	Eicosanoyl-CoA	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010047	3-oxoicosanoyl-CoA	Stearoyl-CoA	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010051	3-Oxooctadecanoyl-CoA	Palmityl-CoA	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010061	3-Oxoheneicosanoyl Coenzyme A	Nonadecanoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010065	3-Oxononadecanoyl Coenzyme A	Heptadecanoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010069	3-Oxoheptadecanoyl Coenzyme A	Pentadecanoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010073	3-Oxopentadecanoyl Coenzyme A	Tridecanoyl-CoA	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010077	3-Oxotridecanoyl Coenzyme A	Undecanoyl-CoA	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010081	3-Oxoundecanoyl Coenzyme A	Nonanoyl-CoA	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010085	3-Oxononanoyl Coenzyme A	Heptanoyl-CoA	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010089	3-Oxoheptanoyl Coenzyme A	Pentanoyl-CoA	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010093	3-Oxopentanoyl Coenzyme A	Propionyl-CoA	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010097	3-Oxo-13Cis-Docosenoyl Coenzyme A	11Z-Eicosenoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010101	3-Oxo-11-Cis-Eicosenoyl Coenzyme A	oleoyl-CoA	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010102	3-Oxooleoyl Coenzyme A	7Z-Hexadecenoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010106	3-Oxo-7-Hexadecenoyl Coenzyme A	5Z-tetradecenoyl-CoA	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010110	3-Oxomyrist-5-Enoyl Coenzyme A	3Z-dodecenoyl-CoA	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010114	3-Oxo-13-Cis-Eicosenoyl Coenzyme A	11Z-Octadecenoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010118	3-oxo-11-cis-octadecenoyl-CoA	Palmitoleyl-CoA	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010128	3-oxohexacosanoyl-CoA	Nervonyl CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0010132	3-Oxo-Cis-15-Tetracosaenoyl Coenzyme A	13Z-docosenoyl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0010136	3-Oxo-13Cis-Docosenoyl Coenzyme A	11Z-Eicosenoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0010140	3-Oxo-11-Cis-Eicosenoyl Coenzyme A	oleoyl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0010144	3-Oxooleoyl Coenzyme A	7Z-Hexadecenoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0010148	3-Oxo-7-Hexadecenoyl Coenzyme A	5Z-tetradecenoyl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0010152	3-Oxomyrist-5-Enoyl Coenzyme A	3Z-dodecenoyl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0010156	3-Oxo-13-Cis-Eicosenoyl Coenzyme A	11Z-Octadecenoyl Coenzyme A	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0010160	3-oxo-11-cis-octadecenoyl-CoA	Palmitoleyl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0010162	10Z-Heptadecenoyl Coenzyme A	Propionyl-CoA	Not Available	VMH	30371894
MMDBr0010163	9Z-Heptadecenoyl Coenzyme A	Propionyl-CoA	Not Available	VMH	30371894
MMDBr0010187	3-Oxo-Dihomo-Gama-Linolenoyl Coenzyme A	Gamma-linolenoyl-CoA	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010191	4Z,7Z,10Z-Hexadecatrienoyl Coenzyme A	3-Oxo-6Z,9Z,12Z-Octadecatrienoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010342	11'-Carboxy-alpha-tocotrienol	9'-Carboxy-alpha-tocotrienol	aminoadipate-semialdehyde dehydrogenase	VMH	30371894
MMDBr0010344	7'-Carboxy-alpha-tocotrienol	5-Carboxy-Alpha-Chromanol	aminoadipate-semialdehyde dehydrogenase	VMH	30371894
MMDBr0010355	7'-Carboxy-gamma-tocotrienol	5'-Carboxy-gamma-chromanol	aminoadipate-semialdehyde dehydrogenase	VMH	30371894
MMDBr0010364	11'-Carboxy-gamma-chromanol	9'-Carboxy-gamma-chromanol	aminoadipate-semialdehyde dehydrogenase	VMH	30371894
MMDBr0010366	7'-Carboxy-gamma-chromanol	5'-Carboxy-gamma-chromanol	aminoadipate-semialdehyde dehydrogenase	VMH	30371894
MMDBr0010371	11'-Carboxy-alpha-chromanol	9'-Carboxy-alpha-chromanol	aminoadipate-semialdehyde dehydrogenase	VMH	30371894
MMDBr0010373	7'-Carboxy-alpha-chromanol	5-Carboxy-Alpha-Chromanol	Not Available	VMH	30371894
MMDBr0010416	4-Coumaroyl-CoA	4-hydroxybenzoyl-CoA	Not Available	VMH; KEGG	30371894
MMDBr0010445	N1-Acetylspermine	Spermine	spermidine/spermine N1-acetyltransferase 1	VMH	30371894
MMDBr0010447	N1-Acetylspermidine	Spermidine	spermidine/spermine N1-acetyltransferase 1	VMH	30371894
MMDBr0010448	N1,N12-Diacetylspermine	N1-Acetylspermine	Not Available	VMH	30371894
MMDBr0010693	N-Acetylarylamine	Aniline	N-acetyltransferase 1 (arylamine N-acetyltransferase)	VMH; KEGG	30371894
MMDBr0010855	Malonyl-CoA	Oxalacetic acid	Not Available	VMH	30371894
MMDBr0010996	Citric acid	Oxalacetic acid	Not Available	VMH	30371894
MMDBr0011010	Malonyl-CoA	Stearic acid	Not Available	VMH	30371894
MMDBr0012667	Oxalacetic acid	Citric acid	Not Available	VMH	30371894
MMDBr0012698	Acetic acid	Valeric acid	Not Available	VMH	30371894

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	634	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; Human subgingival plaque; Sheep ; Chicken ; Cattle ; Rat ; Turkey ; Lion ; River trout ; Human supragingival plaque	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	534	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool; Catfish ; Goat feces; Sheep feces	Metabolic reconstruction
Bacteria	Actinobacteria	221	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; Cattle	Metabolic reconstruction
Bacteria	Verrucomicrobia	2	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	131	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human supragingival plaque; Human subgingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	12	Human feces; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	21	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	8	Human feces; Goat ; Human	Metabolic reconstruction
Bacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	121	Human feces; Human saliva; Human supragingival plaque	Unknown
Eukaryota/Fungi	Basidiomycota	10	Human feces
Archaea/Archaea	Euryarchaeota	30		Metabolic reconstruction
Viruses/Bamfordvirae	Nucleocytoviricota	1
Archaea/Archaea	Crenarchaeota	12		Metabolic reconstruction
Bacteria	Deinococcus-thermus	5
Bacteria	Cyanobacteria	36	Human
Bacteria	Thermotogae	10
Archaea/Archaea	Candidatus thermoplasmatota	1
Archaea/Archaea	nah	6
Bacteria	Chloroflexi	9
Bacteria	Chlorobi	5
Bacteria	Deferribacteres	1
Bacteria	Aquificae	3
Bacteria	Acidobacteria	2
Bacteria	nah	6
Bacteria	Nitrospirae	1
Bacteria	Dictyoglomi	2
Bacteria	Elusimicrobia	1
Bacteria	Gemmatimonadetes	1
Eukaryota/Fungi	Mucoromycota	1
Bacteria	Candidatus cloacimonetes	1

Exposure Sources

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

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified				HMDB
Human Adipose tissue	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Brain	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Platelet	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Prostate	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Skeletal muscle	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Spleen	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0001206

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

15351

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wysocki SJ, Wilkinson SP, Hahnel R, Wong CY, Panegyres PK: 3-Hydroxy-3-methylglutaric aciduria, combined with 3-methylglutaconic aciduria. Clin Chim Acta. 1976 Aug 2;70(3):399-406. doi: 10.1016/0009-8981(76)90353-3. [PubMed:947633 ]
Spriet LL, MacLean DA, Dyck DJ, Hultman E, Cederblad G, Graham TE: Caffeine ingestion and muscle metabolism during prolonged exercise in humans. Am J Physiol. 1992 Jun;262(6 Pt 1):E891-8. doi: 10.1152/ajpendo.1992.262.6.E891. [PubMed:1616022 ]
Constantin-Teodosiu D, Carlin JI, Cederblad G, Harris RC, Hultman E: Acetyl group accumulation and pyruvate dehydrogenase activity in human muscle during incremental exercise. Acta Physiol Scand. 1991 Dec;143(4):367-72. doi: 10.1111/j.1748-1716.1991.tb09247.x. [PubMed:1815472 ]
Boden G, Jadali F, White J, Liang Y, Mozzoli M, Chen X, Coleman E, Smith C: Effects of fat on insulin-stimulated carbohydrate metabolism in normal men. J Clin Invest. 1991 Sep;88(3):960-6. doi: 10.1172/JCI115399. [PubMed:1885781 ]
Crystal HA, Davies P: Cortical substance P-like immunoreactivity in cases of Alzheimer's disease and senile dementia of the Alzheimer type. J Neurochem. 1982 Jun;38(6):1781-4. doi: 10.1111/j.1471-4159.1982.tb06665.x. [PubMed:6176686 ]
Ingebretsen OC, Bakken AM, Farstad M: The content of coenzyme A, acetyl-CoA and long-chain acyl-CoA in human blood platelets. Clin Chim Acta. 1982 Dec 23;126(3):307-13. doi: 10.1016/0009-8981(82)90305-9. [PubMed:7151284 ]
Putman CT, Spriet LL, Hultman E, Dyck DJ, Heigenhauser GJ: Skeletal muscle pyruvate dehydrogenase activity during acetate infusion in humans. Am J Physiol. 1995 May;268(5 Pt 1):E1007-17. doi: 10.1152/ajpendo.1995.268.5.E1007. [PubMed:7762627 ]
Blank ML, Smith ZL, Fitzgerald V, Snyder F: The CoA-independent transacylase in PAF biosynthesis: tissue distribution and molecular species selectivity. Biochim Biophys Acta. 1995 Feb 9;1254(3):295-301. doi: 10.1016/0005-2760(94)00189-6. [PubMed:7857969 ]
Szutowicz A, Tomaszewicz M, Jankowska A, Madziar B, Bielarczyk H: [Mechanisms of selective vulnerability of cholinergic neurons to neurotoxic stimuli]. Postepy Hig Med Dosw. 1999;53(2):263-75. [PubMed:10355292 ]
Evans MK, Savasi I, Heigenhauser GJ, Spriet LL: Effects of acetate infusion and hyperoxia on muscle substrate phosphorylation after onset of moderate exercise. Am J Physiol Endocrinol Metab. 2001 Dec;281(6):E1144-50. doi: 10.1152/ajpendo.2001.281.6.E1144. [PubMed:11701427 ]
Szutowicz A, Jankowska A, Tomaszewicz M: [Disturbances of glucose metabolism in epilepsy and other neurodegenerative diseases]. Neurol Neurochir Pol. 2000;34 Suppl 8:59-66. [PubMed:11780590 ]
Roe CR, Sweetman L, Roe DS, David F, Brunengraber H: Treatment of cardiomyopathy and rhabdomyolysis in long-chain fat oxidation disorders using an anaplerotic odd-chain triglyceride. J Clin Invest. 2002 Jul;110(2):259-69. doi: 10.1172/JCI15311. [PubMed:12122118 ]
Skibowska A, Raszeja-Specht A, Szutowicz A: Platelet function and acetyl-coenzyme A metabolism in type 1 diabetes mellitus. Clin Chem Lab Med. 2003 Sep;41(9):1136-43. doi: 10.1515/CCLM.2003.176. [PubMed:14598862 ]
Peters SJ: Regulation of PDH activity and isoform expression: diet and exercise. Biochem Soc Trans. 2003 Dec;31(Pt 6):1274-80. doi: 10.1042/bst0311274. [PubMed:14641042 ]
Michno A, Skibowska A, Raszeja-Specht A, Cwikowska J, Szutowicz A: The role of adenosine triphosphate citrate lyase in the metabolism of acetyl coenzyme a and function of blood platelets in diabetes mellitus. Metabolism. 2004 Jan;53(1):66-72. doi: 10.1016/j.metabol.2003.07.012. [PubMed:14681844 ]
Constantin-Teodosiu D, Peirce NS, Fox J, Greenhaff PL: Muscle pyruvate availability can limit the flux, but not activation, of the pyruvate dehydrogenase complex during submaximal exercise in humans. J Physiol. 2004 Dec 1;561(Pt 2):647-55. doi: 10.1113/jphysiol.2004.073411. Epub 2004 Oct 7. [PubMed:15579544 ]
Griffin MJ, Sul HS: Insulin regulation of fatty acid synthase gene transcription: roles of USF and SREBP-1c. IUBMB Life. 2004 Oct;56(10):595-600. doi: 10.1080/15216540400022474. [PubMed:15814457 ]
Michno A, Raszeja-Specht A, Jankowska-Kulawy A, Pawelczyk T, Szutowicz A: Effect of L-carnitine on acetyl-CoA content and activity of blood platelets in healthy and diabetic persons. Clin Chem. 2005 Sep;51(9):1673-82. doi: 10.1373/clinchem.2005.050328. Epub 2005 Jul 14. [PubMed:16020499 ]
Girard J: [Contribution of free fatty acids to impairment of insulin secretion and action. mechanism of beta-cell lipotoxicity]. Med Sci (Paris). 2005 Dec;21 Spec No:19-25. [PubMed:16598900 ]
Al-Buheissi SZ, Patel HR, Meinl W, Hewer A, Bryan RL, Glatt H, Miller RA, Phillips DH: N-Acetyltransferase and sulfotransferase activity in human prostate: potential for carcinogen activation. Pharmacogenet Genomics. 2006 Jun;16(6):391-9. doi: 10.1097/01.fpc.0000204998.22301.09. [PubMed:16708048 ]

Showing metabocard for Acetyl-CoA (MMDBc0029589)

MOL for #<Metabolite:0x00007fdb44979b50>

3D MOL for #<Metabolite:0x00007fdb44979b50>

3D SDF for #<Metabolite:0x00007fdb44979b50>

3D-SDF for #<Metabolite:0x00007fdb44979b50>

PDB for #<Metabolite:0x00007fdb44979b50>

3D PDB for #<Metabolite:0x00007fdb44979b50>

SMILES for #<Metabolite:0x00007fdb44979b50>

INCHI for #<Metabolite:0x00007fdb44979b50>

Structure for #<Metabolite:0x00007fdb44979b50>

3D Structure for #<Metabolite:0x00007fdb44979b50>