MiMeDB: Showing metabocard for Butyryl-CoA (MMDBc0029552)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:32:00 UTC

Update Date

2022-08-31 13:43:14 UTC

Metabolite ID

MMDBc0029552

Metabolite Identification

Common Name

Butyryl-CoA

Description

Butyryl-CoA is a member of the chemical class known as Acyl CoAs. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond. Butyryl-coenzyme A (or butyryl-CoA) is the coenzyme A-activated form of butyric acid. (WikiPedia)

Structure

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


  Mrv0541 02231218552D          

 53 55  0  0  0  0            999 V2000
  -17.0401    4.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3007    4.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6141    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6669    3.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8747    4.4554    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1881    3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4487    4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7621    3.9066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0227    4.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9699    5.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3361    3.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5967    4.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9101    3.7236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1707    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1178    4.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4841    3.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5369    2.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7447    3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3787    3.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1106    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052    4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3186    3.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792    4.2725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133    3.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    5.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    4.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    4.1810    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    3.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958    4.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    3.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    3.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127    2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    1.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543    2.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    2.6008    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    3.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256    1.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    2.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    2.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    3.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    4.7910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    5.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    5.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    4.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    4.1225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7267    4.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
  1 53  1  0  0  0  0
M  END

HMDB0001088
     RDKit          3D
Butyryl-CoA
 95 97  0  0  0  0  0  0  0  0999 V2000
   15.2617   -1.1560   -1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2082   -0.2235   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090   -1.0151   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8979   -0.1005   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8796    0.1549    0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875    0.6407   -1.3864 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5715    1.7293   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    0.8573    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643    1.6872    1.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9894    1.0540    2.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477   -0.1934    2.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    1.9127    2.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    1.3757    3.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070    1.0936    2.6015 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    0.2159    1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -0.5517    1.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    0.2264    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    1.1634    1.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -1.1070    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -2.2479    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -1.3815    2.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -0.9206    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -2.1007    0.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -1.9465   -0.7777 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2774   -3.3535   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -1.2643    0.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -1.1078   -2.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.0217   -2.4731 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3571    1.4421   -2.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792   -0.1759   -4.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238   -0.2590   -1.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490    0.7805   -1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842    0.5231   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1204    1.5475   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054    1.0036    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4188    1.7152   -0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5347    2.8738   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8291    3.2639   -0.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5595    2.3410   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8875    2.1668    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8082    3.1553   -0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2875    1.0747    0.9457 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3920    0.1442    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1094    0.3118    1.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6500    1.3679    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2973   -0.4588   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4977   -1.1630    1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9394   -0.7404   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9559   -1.1381   -2.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512   -2.6435   -2.3793 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4275   -3.0585   -1.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5243   -3.8451   -2.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266   -2.7040   -3.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1685   -2.1584   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1009   -1.2592   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2435   -0.7543   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5464    0.0449   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0690    0.6739   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5603   -1.3871   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1137   -1.9012   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8385    2.1968   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    2.4873    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4544    0.3626    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2131    0.0765   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8635    2.7098    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    2.4113    3.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    2.8066    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    2.0597    4.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258    0.3913    4.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    1.7225    2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.5182   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    2.0186    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -2.7690   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -1.9896   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -3.0153    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -2.4863    2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -0.8241    2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -1.1190    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381   -0.0751    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201   -0.6438   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727   -0.8324    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726    0.7049   -4.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215    0.8327   -2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    1.6907   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504    0.4979    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9274    1.1106    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7328    3.4466   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5736    4.1504   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6974    2.8666   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7491   -0.7167    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1262   -0.6841   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7878   -0.9958    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4948   -1.5621   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3679   -3.6056   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -2.7021   -4.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
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 19 20  1  0
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 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
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 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
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 35 46  1  0
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 37 87  1  0
 41 88  1  0
 41 89  1  0
 43 90  1  0
 46 91  1  0
 47 92  1  0
 48 93  1  0
 52 94  1  0
 53 95  1  0
M  END


  Mrv0541 02231218552D          

 53 55  0  0  0  0            999 V2000
  -17.0401    4.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3007    4.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6141    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6669    3.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8747    4.4554    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1881    3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4487    4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7621    3.9066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0227    4.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9699    5.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3361    3.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5967    4.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9101    3.7236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1707    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1178    4.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4841    3.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5369    2.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7447    3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3787    3.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1106    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052    4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3186    3.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792    4.2725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133    3.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    5.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    4.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    4.1810    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    3.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958    4.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    3.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    3.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127    2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    1.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543    2.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    2.6008    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    3.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256    1.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    2.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    2.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    3.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    4.7910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    5.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    5.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    4.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    4.1225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7267    4.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
  1 53  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029552

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)

> <INCHI_KEY>
CRFNGMNYKDXRTN-UHFFFAOYSA-N

> <FORMULA>
C25H42N7O17P3S

> <MOLECULAR_WEIGHT>
837.624

> <EXACT_MASS>
837.157073179

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
75.82269026173606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-5.830106357966354

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617852

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
181.43590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyryl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001088
     RDKit          3D
Butyryl-CoA
 95 97  0  0  0  0  0  0  0  0999 V2000
   15.2617   -1.1560   -1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2082   -0.2235   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090   -1.0151   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8979   -0.1005   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8796    0.1549    0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875    0.6407   -1.3864 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5715    1.7293   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    0.8573    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643    1.6872    1.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9894    1.0540    2.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477   -0.1934    2.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    1.9127    2.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    1.3757    3.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070    1.0936    2.6015 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    0.2159    1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -0.5517    1.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    0.2264    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    1.1634    1.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -1.1070    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -2.2479    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -1.3815    2.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -0.9206    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -2.1007    0.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -1.9465   -0.7777 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2774   -3.3535   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -1.2643    0.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -1.1078   -2.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.0217   -2.4731 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3571    1.4421   -2.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792   -0.1759   -4.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238   -0.2590   -1.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490    0.7805   -1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842    0.5231   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1204    1.5475   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054    1.0036    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4188    1.7152   -0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5347    2.8738   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8291    3.2639   -0.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5595    2.3410   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8875    2.1668    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8082    3.1553   -0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2875    1.0747    0.9457 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3920    0.1442    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1094    0.3118    1.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6500    1.3679    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2973   -0.4588   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4977   -1.1630    1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9394   -0.7404   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9559   -1.1381   -2.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512   -2.6435   -2.3793 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4275   -3.0585   -1.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5243   -3.8451   -2.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266   -2.7040   -3.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1685   -2.1584   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1009   -1.2592   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2435   -0.7543   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5464    0.0449   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0690    0.6739   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5603   -1.3871   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1137   -1.9012   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8385    2.1968   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    2.4873    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4544    0.3626    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2131    0.0765   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8635    2.7098    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    2.4113    3.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    2.8066    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    2.0597    4.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258    0.3913    4.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    1.7225    2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.5182   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    2.0186    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -2.7690   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -1.9896   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -3.0153    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -2.4863    2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -0.8241    2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -1.1190    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381   -0.0751    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201   -0.6438   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727   -0.8324    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726    0.7049   -4.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215    0.8327   -2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    1.6907   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504    0.4979    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9274    1.1106    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7328    3.4466   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5736    4.1504   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6974    2.8666   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7491   -0.7167    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1262   -0.6841   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7878   -0.9958    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4948   -1.5621   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3679   -3.6056   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -2.7021   -4.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 35 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 50 53  1  0
 48 33  1  0
 45 36  1  0
 45 39  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 17 71  1  0
 18 72  1  0
 20 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 26 81  1  0
 30 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 35 86  1  0
 37 87  1  0
 41 88  1  0
 41 89  1  0
 43 90  1  0
 46 91  1  0
 47 92  1  0
 48 93  1  0
 52 94  1  0
 53 95  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0     -31.808   7.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -30.428   8.488   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -29.146   7.634   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -29.245   6.097   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0     -27.766   8.317   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0     -26.484   7.463   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -25.104   8.146   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0     -23.823   7.292   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0     -22.442   7.975   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -22.344   9.512   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -21.161   7.122   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -19.781   7.805   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -18.499   6.951   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -17.119   7.634   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -17.020   9.171   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -15.837   6.780   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -15.936   5.243   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -14.457   7.463   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.774   6.083   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -15.140   8.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.076   8.146   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -11.795   7.292   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0     -10.415   7.975   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      -9.731   6.595   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -11.098   9.356   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -9.034   8.658   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      -7.753   7.805   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      -8.606   6.523   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.899   9.086   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.471   6.951   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.091   7.634   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.809   6.780   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.365   7.315   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.410   6.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.264   4.825   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.729   3.381   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.747   5.241   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.955   4.286   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0      -6.386   4.855   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0      -5.817   6.286   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.954   3.424   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.817   5.423   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0       0.129   6.170   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       1.084   4.961   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       2.528   5.496   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       2.465   7.035   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.983   7.451   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       0.601   8.943   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       1.703  10.019   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       3.186   9.603   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       3.567   8.111   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       5.050   7.695   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0     -33.090   8.658   0.000  0.00  0.00           C+0
CONECT    1    2   53                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   34   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   43   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46   52                                                  
CONECT   52   51                                                            
CONECT   53    1                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

COMPND    HMDB0249484
HETATM    1  C1  UNL     1      12.965   3.403   1.753  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.584   2.162   1.003  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.424   0.982   1.946  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.027  -0.199   1.080  1.00  0.00           C  
HETATM    5  O1  UNL     1      12.789  -0.575   0.211  1.00  0.00           O  
HETATM    6  S1  UNL     1      10.462  -1.022   1.332  1.00  0.00           S  
HETATM    7  C5  UNL     1      10.277  -2.199  -0.079  1.00  0.00           C  
HETATM    8  C6  UNL     1      10.218  -1.300  -1.312  1.00  0.00           C  
HETATM    9  N1  UNL     1       9.096  -0.426  -1.195  1.00  0.00           N  
HETATM   10  C7  UNL     1       7.729  -0.917  -1.206  1.00  0.00           C  
HETATM   11  O2  UNL     1       7.572  -2.139  -1.342  1.00  0.00           O  
HETATM   12  C8  UNL     1       6.695   0.110  -1.061  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.415  -0.087  -1.750  1.00  0.00           C  
HETATM   14  N2  UNL     1       4.569  -1.118  -1.480  1.00  0.00           N  
HETATM   15  C10 UNL     1       3.713  -2.158  -1.207  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.008  -3.377  -1.244  1.00  0.00           O  
HETATM   17  C11 UNL     1       2.263  -1.874  -0.829  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.034  -0.496  -1.004  1.00  0.00           O  
HETATM   19  C12 UNL     1       1.966  -2.197   0.610  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.229  -3.637   0.953  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.625  -1.220   1.550  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.437  -1.922   0.749  1.00  0.00           C  
HETATM   23  O5  UNL     1       0.242  -0.600   0.426  1.00  0.00           O  
HETATM   24  P1  UNL     1      -1.381  -0.155   0.501  1.00  0.00           P  
HETATM   25  O6  UNL     1      -1.976  -0.618   1.806  1.00  0.00           O  
HETATM   26  O7  UNL     1      -2.275  -0.955  -0.719  1.00  0.00           O  
HETATM   27  O8  UNL     1      -1.568   1.480   0.254  1.00  0.00           O  
HETATM   28  P2  UNL     1      -3.055   2.105   0.665  1.00  0.00           P  
HETATM   29  O9  UNL     1      -3.364   2.089   2.132  1.00  0.00           O  
HETATM   30  O10 UNL     1      -3.024   3.762   0.218  1.00  0.00           O  
HETATM   31  O11 UNL     1      -4.354   1.414  -0.176  1.00  0.00           O  
HETATM   32  C16 UNL     1      -5.380   1.016   0.647  1.00  0.00           C  
HETATM   33  C17 UNL     1      -6.485   0.434  -0.165  1.00  0.00           C  
HETATM   34  O12 UNL     1      -7.562  -0.003   0.652  1.00  0.00           O  
HETATM   35  C18 UNL     1      -8.406  -0.466  -0.391  1.00  0.00           C  
HETATM   36  N3  UNL     1      -9.642  -1.000   0.069  1.00  0.00           N  
HETATM   37  C19 UNL     1     -10.027  -2.297  -0.080  1.00  0.00           C  
HETATM   38  N4  UNL     1     -11.232  -2.488   0.467  1.00  0.00           N  
HETATM   39  C20 UNL     1     -11.668  -1.337   0.980  1.00  0.00           C  
HETATM   40  C21 UNL     1     -12.835  -1.020   1.635  1.00  0.00           C  
HETATM   41  N5  UNL     1     -13.856  -1.977   1.892  1.00  0.00           N  
HETATM   42  N6  UNL     1     -12.983   0.259   2.039  1.00  0.00           N  
HETATM   43  C22 UNL     1     -12.011   1.168   1.796  1.00  0.00           C  
HETATM   44  N7  UNL     1     -10.864   0.841   1.149  1.00  0.00           N  
HETATM   45  C23 UNL     1     -10.653  -0.415   0.720  1.00  0.00           C  
HETATM   46  C24 UNL     1      -8.488   0.651  -1.381  1.00  0.00           C  
HETATM   47  O13 UNL     1      -8.321   0.169  -2.696  1.00  0.00           O  
HETATM   48  C25 UNL     1      -7.224   1.449  -1.011  1.00  0.00           C  
HETATM   49  O14 UNL     1      -7.663   2.522  -0.272  1.00  0.00           O  
HETATM   50  P3  UNL     1      -7.160   3.967  -1.001  1.00  0.00           P  
HETATM   51  O15 UNL     1      -6.391   4.801   0.031  1.00  0.00           O  
HETATM   52  O16 UNL     1      -6.127   3.627  -2.284  1.00  0.00           O  
HETATM   53  O17 UNL     1      -8.443   4.912  -1.499  1.00  0.00           O  
HETATM   54  H1  UNL     1      13.538   3.148   2.661  1.00  0.00           H  
HETATM   55  H2  UNL     1      12.045   3.976   2.057  1.00  0.00           H  
HETATM   56  H3  UNL     1      13.513   4.063   1.041  1.00  0.00           H  
HETATM   57  H4  UNL     1      11.630   2.253   0.441  1.00  0.00           H  
HETATM   58  H5  UNL     1      13.384   1.947   0.272  1.00  0.00           H  
HETATM   59  H6  UNL     1      11.602   1.157   2.639  1.00  0.00           H  
HETATM   60  H7  UNL     1      13.357   0.822   2.480  1.00  0.00           H  
HETATM   61  H8  UNL     1       9.346  -2.734   0.042  1.00  0.00           H  
HETATM   62  H9  UNL     1      11.185  -2.814  -0.137  1.00  0.00           H  
HETATM   63  H10 UNL     1      10.127  -1.996  -2.194  1.00  0.00           H  
HETATM   64  H11 UNL     1      11.171  -0.726  -1.427  1.00  0.00           H  
HETATM   65  H12 UNL     1       9.253   0.595  -1.094  1.00  0.00           H  
HETATM   66  H13 UNL     1       6.490   0.317   0.040  1.00  0.00           H  
HETATM   67  H14 UNL     1       7.110   1.103  -1.442  1.00  0.00           H  
HETATM   68  H15 UNL     1       5.687  -0.024  -2.885  1.00  0.00           H  
HETATM   69  H16 UNL     1       4.782   0.902  -1.631  1.00  0.00           H  
HETATM   70  H17 UNL     1       5.521  -2.002  -1.849  1.00  0.00           H  
HETATM   71  H18 UNL     1       1.652  -2.408  -1.562  1.00  0.00           H  
HETATM   72  H19 UNL     1       2.219  -0.195  -1.939  1.00  0.00           H  
HETATM   73  H20 UNL     1       2.121  -4.311   0.109  1.00  0.00           H  
HETATM   74  H21 UNL     1       3.212  -3.681   1.447  1.00  0.00           H  
HETATM   75  H22 UNL     1       1.495  -3.937   1.756  1.00  0.00           H  
HETATM   76  H23 UNL     1       2.141  -1.216   2.551  1.00  0.00           H  
HETATM   77  H24 UNL     1       3.723  -1.275   1.577  1.00  0.00           H  
HETATM   78  H25 UNL     1       2.379  -0.199   1.119  1.00  0.00           H  
HETATM   79  H26 UNL     1      -0.115  -2.585   0.088  1.00  0.00           H  
HETATM   80  H27 UNL     1       0.231  -2.119   1.834  1.00  0.00           H  
HETATM   81  H28 UNL     1      -1.902  -1.840  -0.899  1.00  0.00           H  
HETATM   82  H29 UNL     1      -2.277   4.231   0.649  1.00  0.00           H  
HETATM   83  H30 UNL     1      -5.809   1.891   1.198  1.00  0.00           H  
HETATM   84  H31 UNL     1      -4.991   0.227   1.313  1.00  0.00           H  
HETATM   85  H32 UNL     1      -6.228  -0.418  -0.788  1.00  0.00           H  
HETATM   86  H33 UNL     1      -7.780  -1.264  -0.878  1.00  0.00           H  
HETATM   87  H34 UNL     1      -9.441  -3.033  -0.563  1.00  0.00           H  
HETATM   88  H35 UNL     1     -14.124  -2.318   2.835  1.00  0.00           H  
HETATM   89  H36 UNL     1     -14.401  -2.384   1.081  1.00  0.00           H  
HETATM   90  H37 UNL     1     -12.142   2.200   2.125  1.00  0.00           H  
HETATM   91  H38 UNL     1      -9.384   1.273  -1.293  1.00  0.00           H  
HETATM   92  H39 UNL     1      -9.222   0.128  -3.123  1.00  0.00           H  
HETATM   93  H40 UNL     1      -6.675   1.798  -1.879  1.00  0.00           H  
HETATM   94  H41 UNL     1      -5.186   3.866  -2.029  1.00  0.00           H  
HETATM   95  H42 UNL     1      -9.159   4.451  -1.974  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   65
CONECT   10   11   11   12
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   70
CONECT   15   16   16   17
CONECT   17   18   19   71
CONECT   18   72
CONECT   19   20   21   22
CONECT   20   73   74   75
CONECT   21   76   77   78
CONECT   22   23   79   80
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   81
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   82
CONECT   31   32
CONECT   32   33   83   84
CONECT   33   34   48   85
CONECT   34   35
CONECT   35   36   46   86
CONECT   36   37   45
CONECT   37   38   38   87
CONECT   38   39
CONECT   39   40   40   45
CONECT   40   41   42
CONECT   41   88   89
CONECT   42   43   43
CONECT   43   44   90
CONECT   44   45   45
CONECT   46   47   48   91
CONECT   47   92
CONECT   48   49   93
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52   94
CONECT   53   95
END

HMDB0001088
     RDKit          3D
Butyryl-CoA
 95 97  0  0  0  0  0  0  0  0999 V2000
   15.2617   -1.1560   -1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2082   -0.2235   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090   -1.0151   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8979   -0.1005   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8796    0.1549    0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875    0.6407   -1.3864 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5715    1.7293   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    0.8573    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643    1.6872    1.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9894    1.0540    2.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477   -0.1934    2.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    1.9127    2.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    1.3757    3.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070    1.0936    2.6015 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    0.2159    1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -0.5517    1.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    0.2264    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    1.1634    1.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -1.1070    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -2.2479    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -1.3815    2.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -0.9206    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -2.1007    0.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -1.9465   -0.7777 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2774   -3.3535   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -1.2643    0.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -1.1078   -2.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.0217   -2.4731 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3571    1.4421   -2.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792   -0.1759   -4.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238   -0.2590   -1.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490    0.7805   -1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842    0.5231   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1204    1.5475   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054    1.0036    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4188    1.7152   -0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5347    2.8738   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8291    3.2639   -0.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5595    2.3410   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8875    2.1668    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8082    3.1553   -0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2875    1.0747    0.9457 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3920    0.1442    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1094    0.3118    1.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6500    1.3679    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2973   -0.4588   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4977   -1.1630    1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9394   -0.7404   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9559   -1.1381   -2.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512   -2.6435   -2.3793 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4275   -3.0585   -1.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5243   -3.8451   -2.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266   -2.7040   -3.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1685   -2.1584   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1009   -1.2592   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2435   -0.7543   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5464    0.0449   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0690    0.6739   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5603   -1.3871   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1137   -1.9012   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8385    2.1968   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    2.4873    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4544    0.3626    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2131    0.0765   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8635    2.7098    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    2.4113    3.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    2.8066    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    2.0597    4.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258    0.3913    4.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    1.7225    2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.5182   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    2.0186    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -2.7690   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -1.9896   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -3.0153    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -2.4863    2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -0.8241    2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -1.1190    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381   -0.0751    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201   -0.6438   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727   -0.8324    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726    0.7049   -4.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215    0.8327   -2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    1.6907   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504    0.4979    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9274    1.1106    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7328    3.4466   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5736    4.1504   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6974    2.8666   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7491   -0.7167    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1262   -0.6841   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7878   -0.9958    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4948   -1.5621   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3679   -3.6056   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -2.7021   -4.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 35 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 50 53  1  0
 48 33  1  0
 45 36  1  0
 45 39  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 17 71  1  0
 18 72  1  0
 20 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 26 81  1  0
 30 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 35 86  1  0
 37 87  1  0
 41 88  1  0
 41 89  1  0
 43 90  1  0
 46 91  1  0
 47 92  1  0
 48 93  1  0
 52 94  1  0
 53 95  1  0
M  END

Synonyms

Value	Source
Butanoyl-CoA	HMDB
Butanoyl-coenzyme A	HMDB
Butyryl-coenzyme A	HMDB

Molecular Formula

C₂₅H₄₂N₇O₁₇P₃S

Average Mass

837.624

Monoisotopic Mass

837.157073179

IUPAC Name

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

Traditional Name

butyryl-coa

CAS Registry Number

2140-48-9

SMILES

CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)

InChI Key

CRFNGMNYKDXRTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.01 g/L	ALOGPS
logP	-0.22	ALOGPS
logP	-5.8	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	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	22	ChemAxon
Refractivity	181.44 m³·mol⁻¹	ChemAxon
Polarizability	75.82 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1931000110-66d61bc46976c5d8c03b	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000j-1921000000-9cafa8d385e5954247c9	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000j-1910000000-cd04baa0711dbfc497d6	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-017i-7920132450-45990a9ccc9ebd96868a	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4910200010-a583bb4be14e1a89fbec	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-8900100000-88e7303e15d74ebe77cd	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000090-073f428b330788172433	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-9200102230-8569a6d934e6ef361838	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0170-4003402900-aa858b6cf989ef7545e1	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000190-722be0a11d66c5eb058c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0911001470-28ee98a4a04b37364813	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0119000000-76181944bc6dba4c2ae5	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane
Mitochondria

Biospecimen Locations

Feces
Fibroblasts

Tissue Locations

Fibroblasts

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191689	Acetyl-CoA acetyltransferase, cytosolic	Enzyme	Q9BWD1	Homo sapiens
MMDBp0191707	3-ketoacyl-CoA thiolase, mitochondrial	Enzyme	P42765	Homo sapiens
MMDBp0191712	Acetyl-CoA acetyltransferase, mitochondrial	Enzyme	P24752	Homo sapiens
MMDBp0191719	3-ketoacyl-CoA thiolase, peroxisomal	Enzyme	P09110	Homo sapiens
MMDBp0191722	Trifunctional enzyme subunit beta, mitochondrial	Enzyme	P55084	Homo sapiens
MMDBp0191725	Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial	Unknown	Q02252	Homo sapiens
MMDBp0191775	Long-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P28330	Homo sapiens
MMDBp0191776	Short-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P16219	Homo sapiens
MMDBp0191777	Medium-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P11310	Homo sapiens
MMDBp0191817	Peroxisomal acyl-coenzyme A oxidase 1	Unknown	Q15067	Homo sapiens
MMDBp0191835	Peroxisomal acyl-coenzyme A oxidase 2	Unknown	Q99424	Homo sapiens
MMDBp0191837	Isovaleryl-CoA dehydrogenase, mitochondrial	Unknown	P26440	Homo sapiens
MMDBp0191863	Peroxisomal acyl-coenzyme A oxidase 3	Unknown	O15254	Homo sapiens
MMDBp0191873	Glutaryl-CoA dehydrogenase, mitochondrial	Unknown	Q92947	Homo sapiens
MMDBp0191896	Hepatic triacylglycerol lipase	Enzyme	P11150	Homo sapiens
MMDBp0191913	Diacylglycerol O-acyltransferase 1	Enzyme	O75907	Homo sapiens
MMDBp0191969	2-oxoisovalerate dehydrogenase subunit beta, mitochondrial	Enzyme	P21953	Homo sapiens
MMDBp0191970	2-oxoisovalerate dehydrogenase subunit alpha, mitochondrial	Unknown	P12694	Homo sapiens
MMDBp0191983	Acyl-CoA desaturase	Unknown	O00767	Homo sapiens
MMDBp0192056	Trifunctional enzyme subunit alpha, mitochondrial	Unknown	P40939	Homo sapiens
MMDBp0192156	Sterol O-acyltransferase 2	Enzyme	O75908	Homo sapiens
MMDBp0192159	Sterol O-acyltransferase 1	Enzyme	P35610	Homo sapiens
MMDBp0192196	Bile acid-CoA:amino acid N-acyltransferase	Enzyme	Q14032	Homo sapiens
MMDBp0192214	Long-chain-fatty-acid--CoA ligase 4	Unknown	O60488	Homo sapiens
MMDBp0192221	Long-chain-fatty-acid--CoA ligase 1	Unknown	P33121	Homo sapiens
MMDBp0192264	Long-chain-fatty-acid--CoA ligase 6	Unknown	Q9UKU0	Homo sapiens
MMDBp0192285	Long-chain-fatty-acid--CoA ligase 5	Unknown	Q9ULC5	Homo sapiens
MMDBp0192288	Long-chain-fatty-acid--CoA ligase 3	Unknown	O95573	Homo sapiens
MMDBp0192458	Glycerol-3-phosphate acyltransferase 1, mitochondrial	Enzyme	Q9HCL2	Homo sapiens
MMDBp0192622	Trans-2-enoyl-CoA reductase, mitochondrial	Unknown	Q9BV79	Homo sapiens
MMDBp0192623	Peroxisomal trans-2-enoyl-CoA reductase	Enzyme	Q9BY49	Homo sapiens
MMDBp0192655	Cytosolic acyl coenzyme A thioester hydrolase	Enzyme	O00154	Homo sapiens
MMDBp0192656	Acyl-coenzyme A thioesterase 2, mitochondrial	Enzyme	P49753	Homo sapiens
MMDBp0192657	Acyl-coenzyme A thioesterase 4	Enzyme	Q8N9L9	Homo sapiens
MMDBp0192658	Acyl-coenzyme A thioesterase 8	Enzyme	O14734	Homo sapiens
MMDBp0193098	Dihydroxyacetone phosphate acyltransferase	Enzyme	O15228	Homo sapiens
MMDBp0193131	1-acyl-sn-glycerol-3-phosphate acyltransferase gamma	Enzyme	Q9NRZ7	Homo sapiens
MMDBp0193133	1-acyl-sn-glycerol-3-phosphate acyltransferase beta	Enzyme	O15120	Homo sapiens
MMDBp0193135	1-acyl-sn-glycerol-3-phosphate acyltransferase alpha	Enzyme	Q99943	Homo sapiens
MMDBp0193161	Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P45954	Homo sapiens
MMDBp0193343	Very long-chain acyl-CoA synthetase	Enzyme	O14975	Homo sapiens
MMDBp0193442	Peroxisome proliferator-activated receptor gamma	Enzyme	P37231	Homo sapiens
MMDBp0193452	Peroxisome proliferator-activated receptor alpha	Enzyme	Q07869	Homo sapiens
MMDBp0193506	Peroxisome proliferator-activated receptor delta	Enzyme	Q03181	Homo sapiens
MMDBp0193514	Acyl-CoA-binding protein	Enzyme	P07108	Homo sapiens
MMDBp0193645	Fatty acid-binding protein, heart	Enzyme	P05413	Homo sapiens
MMDBp0193760	1-acyl-sn-glycerol-3-phosphate acyltransferase epsilon	Enzyme	Q9NUQ2	Homo sapiens
MMDBp0193786	Bile acyl-CoA synthetase	Enzyme	Q9Y2P5	Homo sapiens
MMDBp0193802	Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial	Enzyme	P11182	Homo sapiens
MMDBp0193807	2-acylglycerol O-acyltransferase 2	Enzyme	Q3SYC2	Homo sapiens
MMDBp0193832	Long-chain fatty acid transport protein 3	Enzyme	Q5K4L6	Homo sapiens
MMDBp0193856	Long-chain fatty acid transport protein 1	Transporter	Q6PCB7	Homo sapiens
MMDBp0193877	Acyl-CoA dehydrogenase family member 10	Enzyme	Q6JQN1	Homo sapiens
MMDBp0193881	Acyl-CoA dehydrogenase family member 11	Enzyme	Q709F0	Homo sapiens
MMDBp0193899	Glycerol-3-phosphate acyltransferase 4	Enzyme	Q86UL3	Homo sapiens
MMDBp0193962	Acyl-coenzyme A synthetase ACSM1, mitochondrial	Unknown	Q08AH1	Homo sapiens
MMDBp0193979	Diacylglycerol O-acyltransferase 2	Enzyme	Q96PD7	Homo sapiens
MMDBp0193980	1-acyl-sn-glycerol-3-phosphate acyltransferase delta	Enzyme	Q9NRZ5	Homo sapiens
MMDBp0193981	2-acylglycerol O-acyltransferase 1	Enzyme	Q96PD6	Homo sapiens
MMDBp0193998	Isobutyryl-CoA dehydrogenase, mitochondrial	Unknown	Q9UKU7	Homo sapiens
MMDBp0193999	Acyl-CoA dehydrogenase family member 9, mitochondrial	Unknown	Q9H845	Homo sapiens
MMDBp0194042	Long-chain fatty acid transport protein 4	Enzyme	Q6P1M0	Homo sapiens
MMDBp0194068	Fatty acyl-CoA reductase 1	Enzyme	Q8WVX9	Homo sapiens
MMDBp0194069	Fatty acyl-CoA reductase 2	Enzyme	Q96K12	Homo sapiens
MMDBp0194074	Acyl-CoA wax alcohol acyltransferase 1	Enzyme	Q58HT5	Homo sapiens
MMDBp0194075	Acyl-CoA wax alcohol acyltransferase 2	Enzyme	Q6E213	Homo sapiens
MMDBp0194076	Diacylglycerol O-acyltransferase 2-like protein 6	Enzyme	Q6ZPD8	Homo sapiens
MMDBp0194077	Putative diacylglycerol O-acyltransferase 2-like protein 7	Enzyme	Q6IED9	Homo sapiens
MMDBp0194080	2-acylglycerol O-acyltransferase 3	Enzyme	Q86VF5	Homo sapiens
MMDBp0194083	Lysophospholipid acyltransferase 5	Enzyme	Q6P1A2	Homo sapiens
MMDBp0194085	Lysophosphatidylcholine acyltransferase 1	Unknown	Q8NF37	Homo sapiens
MMDBp0194104	Lysocardiolipin acyltransferase 1	Enzyme	Q6UWP7	Homo sapiens
MMDBp0191672	Lysophospholipid acyltransferase LPCAT4	Enzyme	Q643R3	Escherichia coli (strain K12)
MMDBp0194108	Glycerol-3-phosphate acyltransferase 3	Enzyme	Q53EU6	Homo sapiens
MMDBp0194143	Glycine N-acyltransferase	Enzyme	Q6IB77	Homo sapiens
MMDBp0194144	Glycine N-acyltransferase-like protein 1	Enzyme	Q969I3	Homo sapiens
MMDBp0194145	Glycine N-acyltransferase-like protein 2	Enzyme	Q8WU03	Homo sapiens
MMDBp0194159	Enoyl-CoA delta isomerase 2, mitochondrial	Enzyme	O75521	Homo sapiens
MMDBp0194177	Acyl-CoA synthetase family member 4	Enzyme	Q4L235	Homo sapiens
MMDBp0195030	Very long-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P49748	Homo sapiens
MMDBp0195031	Acyl-coenzyme A oxidase-like protein	Unknown	Q9NUZ1	Homo sapiens
MMDBp0195070	Acyl-coenzyme A synthetase ACSM6, mitochondrial	Unknown	Q6P461	Homo sapiens
MMDBp0195466	Acyl-coenzyme A synthetase ACSM2A, mitochondrial	Unknown	Q08AH3	Homo sapiens
MMDBp0195467	Acyl-coenzyme A synthetase ACSM2B, mitochondrial	Unknown	Q68CK6	Homo sapiens
MMDBp0195468	Acyl-coenzyme A synthetase ACSM3, mitochondrial	Unknown	Q53FZ2	Homo sapiens
MMDBp0195469	Acyl-coenzyme A synthetase ACSM5, mitochondrial	Unknown	Q6NUN0	Homo sapiens
MMDBp0195550	Peroxisomal coenzyme A diphosphatase NUDT7	Unknown	P0C024	Homo sapiens
MMDBp0195868	Acyl-coenzyme A synthetase ACSM4, mitochondrial	Unknown	P0C7M7	Homo sapiens
MMDBp0196217	Glycerol-3-phosphate acyltransferase 2, mitochondrial	Enzyme	Q6NUI2	Homo sapiens
MMDBp0196510	Peroxisomal D3,D2-enoyl-CoA isomerase isoform 1 variant	Unknown	Q53GC8	Homo sapiens
MMDBp0196511	Peroxisomal D3,D2-enoyl-CoA isomerase isoform 1 variant	Enzyme	Q53HG3	Homo sapiens
MMDBp0196512	Nef-associated protein 1	Enzyme	Q9BU70	Homo sapiens
MMDBp0196513	Peroxisomal D3,D2-enoyl-CoA isomerase isoform 1 variant	Enzyme	Q59E94	Homo sapiens
MMDBp0196514	Acyl-coenzyme A thioesterase 9, mitochondrial	Enzyme	Q9Y305	Homo sapiens
MMDBp0196515	Acyl-CoA synthetase family member 3, mitochondrial	Enzyme	Q4G176	Homo sapiens
MMDBp0196516	Acyl-coenzyme A thioesterase 1	Enzyme	Q86TX2	Homo sapiens
MMDBp0196517	Cytosolic acyl coenzyme A thioester hydrolase-like	Enzyme	Q6ZUV0	Homo sapiens
MMDBp0196518	Acyl-CoA synthetase family member 2, mitochondrial	Enzyme	Q96CM8	Homo sapiens
MMDBp0196519	Acyl-coenzyme A thioesterase 11	Enzyme	Q8WXI4	Homo sapiens
MMDBp0196520	Long-chain-fatty-acid--CoA ligase ACSBG2	Enzyme	Q5FVE4	Homo sapiens
MMDBp0196521	Long-chain-fatty-acid--CoA ligase ACSBG1	Enzyme	Q96GR2	Homo sapiens
MMDBp0196532	Golgi resident protein GCP60	Unknown	Q9H3P7	Homo sapiens
MMDBp0196533	Acyl-CoA-binding domain-containing protein 4	Unknown	Q8NC06	Homo sapiens
MMDBp0196534	Acyl-CoA-binding domain-containing protein 5	Unknown	Q5T8D3	Homo sapiens
MMDBp0196535	ACAD11 protein	Unknown	Q08AE9	Homo sapiens
MMDBp0196536	Putative uncharacterized protein HADHA	Unknown	Q53T69	Homo sapiens
MMDBp0196537	KIAA1996 protein	Unknown	Q8NCM9	Homo sapiens
MMDBp0196538	Benzodiazepine receptor ligand	Unknown	Q71U42	Homo sapiens
MMDBp0196539	Putative uncharacterized protein HADHA	Unknown	Q53TA2	Homo sapiens
MMDBp0196540	Acyl-CoA-binding domain-containing protein 6	Unknown	Q9BR61	Homo sapiens
MMDBp0196541	PECI protein	Unknown	Q6IBN4	Homo sapiens
MMDBp0196542	Acyl-Coenzyme A binding domain containing 5	Unknown	Q5T8E0	Homo sapiens
MMDBp0196543	Acyl-CoA-binding domain-containing protein 7	Unknown	Q8N6N7	Homo sapiens
MMDBp0196544	Fatty acid-binding protein, intestinal	Unknown	P12104	Homo sapiens
MMDBp0196797	Ethylmalonyl-CoA decarboxylase	Unknown	Q9NTX5

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000194	Butyryl-CoA	Crotonoyl-CoA	Acyl-coa dehydrogenase family, member 10	Acyl Coenzyme A Dehydrogenase (Butanoyl Coenzyme A), Mitochondrial	VMH	2565344
MMDBr0001130	Adenosine triphosphate	Adenosine monophosphate	Acyl-coa synthetase medium-chain family member 1	Fatty-Acid- Coenzyme A Ligase (Butanoate), Mitochondrial	VMH	11470804 3297476
MMDBr0002503	Coenzyme A	Acetyl-CoA	Acetyl-coa acyltransferase 1	Acetyl Coenzyme A:Acetyl Coenzyme A C-Acetyltransferase	VMH	10806397 1121274 1679347 1735445 1979337 2048733 3194209 6378901 8241273
MMDBr0002942	Butyryl-CoA	Butyryl-CoA	Not Available	Facilitated Diffusion	VMH	14598172 6361812 8132483
MMDBr0002959	Butyryl-CoA	Crotonoyl-CoA	Acyl-coa oxidase 1, palmitoyl	Acyl-CoA Oxidase	VMH	17603022 1774065 3597357 6240978 7876265
MMDBr0005095	Butyryl-CoA	Butyrylcarnitine	Carnitine palmitoyltransferase 1a (liver)	Production of Butyrylcarnitine	VMH	20591710 18175080
MMDBr0005096	Butyrylcarnitine	Butyryl-CoA	Carnitine palmitoyltransferase 2	Transport of Butyryl Carnitine in the Mitochondrial Matrix for Final Hydrolysis	VMH	10856709 9063439 11257506
MMDBr0005103	Butyryl-CoA	Butyrylcarnitine	Carnitine o-octanoyltransferase	Esterification of Butyrylcoa to Butyrylcarnitine for Transport	VMH	11356164 15492013
MMDBr0005289	Butyryl-CoA	Acetyl-CoA	Acetyl-coa acyltransferase 2	Fatty Acid Beta Oxidation (C4->C2), Mitochondrial	VMH	20195903 20490924 17143551
MMDBr0005295	Coenzyme A	Acetyl-CoA	Acetyl-coa acyltransferase 2	Fatty Acid Beta Oxidation (C6:1->C4:0), Mitochondrial	VMH	20195903 20490924 17143551
MMDBr0005296	Coenzyme A	Acetyl-CoA	Acetyl-coa acyltransferase 1	Fatty Acid Beta Oxidation (C6:1->C4:0), Peroxisomal	VMH	20064629
MMDBr0005299	Coenzyme A	Acetyl-CoA	Acetyl-coa acyltransferase 2	Fatty Acid Beta Oxidation (C6->C4), Mitochondrial	VMH	20195903 20490924 17143551
MMDBr0005300	Coenzyme A	Acetyl-CoA	Acetyl-coa acyltransferase 1	Fatty Acid Beta Oxidation (C6->C4), Peroxisomal	VMH	11356164 HMDB01088
MMDBr0006895	Crotonoyl-CoA	Butyryl-CoA	Not Available	Acyl-CoA dehydrogenase (butanoyl-CoA)	VMH	30371894
MMDBr0006907	Acetoacetic acid	Acetoacetyl-CoA	Not Available	Butyrate---acetoacetate CoA-transferase	VMH	30371894
MMDBr0007013	Acetic acid	Acetyl-CoA	Not Available	Butyryl-CoA:acetate CoA-transferase	VMH	30371894
MMDBr0007019	Butanal	Butyryl-CoA	Not Available	Butanal:NAD+ oxidoreductase	VMH	30371894
MMDBr0007232	Acetyl-CoA	3-Oxohexanoyl-CoA	Not Available	Acetyl-CoA C-acyltransferase (butanoyl-CoA) (r)	VMH	30371894
MMDBr0007732	Acetic acid	Acetyl-CoA	Not Available	Acetyl-CoA:butyrate-CoA transferase, reversible	VMH	30371894
MMDBr0008197	Butyryl-CoA	Butanoyl phosphate	Not Available	Phosphate butyryltransferase (EC 2.3.1.19)	VMH	30371894
MMDBr0008384	Acetyl-CoA	Acetic acid	Not Available	Acetyl-CoA:butyrate-CoA transferase	VMH	30371894
MMDBr0008530	Crotonoyl-CoA	Butyryl-CoA	Not Available	Acyl-CoA dehydrogenase (butanoyl-CoA)	VMH	30371894
MMDBr0008534	Butyryl-CoA	Crotonoyl-CoA	Not Available	Acyl-CoA dehydrogenase (butanoyl-CoA)	VMH	30371894
MMDBr0008648	Butyryl-CoA	Ethylmalonyl Coenzyme A	Not Available	Formation of Ethylmalonyl Coa	VMH	30371894
MMDBr0009152	Adenosine triphosphate	Adenosine monophosphate	Acyl-coa synthetase medium-chain family member 1	Carboxylic Acid:Coa Ligase (AMP-Forming)	VMH	30371894
MMDBr0009153	Butyryl-CoA	Butyryl-CoA	Not Available	HMR_0157	VMH	30371894
MMDBr0010037	Coenzyme A	Acetyl-CoA	Acetyl-coa acyltransferase 1	Acetyl Coenzyme A C-Acyltransferase	VMH	30371894
MMDBr0010038	Butyryl-CoA	Crotonoyl-CoA	Acyl-coa oxidase 1, palmitoyl	Acyl Coenzyme A Oxidase	VMH	30371894
MMDBr0010983	Butyryl-CoA	Crotonoyl-CoA	Not Available	Acyl-CoA dehydrogenase (butanoyl-CoA)	VMH	30371894
MMDBr0019725	Butyryl-CoA	Coenzyme A	3-ketoacyl-CoA thiolase, peroxisomal	Carbon‚Äìcarbon-bond formation	PathBank	31602464
MMDBr0019726	Butyryl-CoA	Crotonoyl-CoA	Not Available		PathBank	31602464
MMDBr0023298	Butyric acid	Adenosine monophosphate	Medium-chain fatty-acid--CoA ligase	Ligation	PathBank	31602464
MMDBr0023308	Coenzyme A	Butyryl-CoA	3-ketoacyl-CoA thiolase FadA	Carbon‚Äìcarbon-bond formation	PathBank	31602464
MMDBr0038714	Butyryl-CoA	butanoic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	150	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	314	Pig ; Human feces; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle	Metabolic reconstruction
Bacteria	Actinobacteria	63	Human feces; Human ; Human subgingival plaque	Metabolic reconstruction
Bacteria	Bacteroidetes	85	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human supragingival plaque; Human subgingival plaque; Human gastric fluid	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0249484

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

260

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Butyryl-CoA

METLIN ID

Not Available

PubChem Compound

265

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Gargus JJ, Boyle K, Bocian M, Roe DS, Vianey-Saban C, Roe CR: Respiratory complex II defect in siblings associated with a symptomatic secondary block in fatty acid oxidation. J Inherit Metab Dis. 2003;26(7):659-70. doi: 10.1023/b:boli.0000005659.52200.c1. [PubMed:14707514 ]
Korman SH, Andresen BS, Zeharia A, Gutman A, Boneh A, Pitt JJ: 2-ethylhydracrylic aciduria in short/branched-chain acyl-CoA dehydrogenase deficiency: application to diagnosis and implications for the R-pathway of isoleucine oxidation. Clin Chem. 2005 Mar;51(3):610-7. doi: 10.1373/clinchem.2004.043265. Epub 2004 Dec 22. [PubMed:15615815 ]
Fournet JC, Junien C: Genetics of congenital hyperinsulinism. Endocr Pathol. 2004 Fall;15(3):233-40. doi: 10.1385/ep:15:3:233. [PubMed:15640549 ]
van Maldegem BT, Waterham HR, Duran M, van der Vlies M, van Woerden CS, Bobu LL, Wanders RJ, Wijburg FA: The 625G>A SCAD gene variant is common but not associated with increased C4-carnitine in newborn blood spots. J Inherit Metab Dis. 2005;28(4):557-62. doi: 10.1007/s10545-005-0557-0. [PubMed:15902559 ]

Showing metabocard for Butyryl-CoA (MMDBc0029552)

MOL for #<Metabolite:0x00007f5abd8e6b28>

3D MOL for #<Metabolite:0x00007f5abd8e6b28>

3D SDF for #<Metabolite:0x00007f5abd8e6b28>

3D-SDF for #<Metabolite:0x00007f5abd8e6b28>

PDB for #<Metabolite:0x00007f5abd8e6b28>

3D PDB for #<Metabolite:0x00007f5abd8e6b28>

SMILES for #<Metabolite:0x00007f5abd8e6b28>

INCHI for #<Metabolite:0x00007f5abd8e6b28>

Structure for #<Metabolite:0x00007f5abd8e6b28>

3D Structure for #<Metabolite:0x00007f5abd8e6b28>