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

MiMeDB 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
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 19 20  1  0
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 19 22  1  0
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 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
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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

Chemical Formula

C₂₅H₄₂N₇O₁₇P₃S

Average Molecular Weight

837.624

Monoisotopic Molecular Weight

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

Proteins

#<MetaboliteProteinLink:0x0000564abb86eb18>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	150	Human Feces; Human ; Pig	Unknown; Metabolic reconstruction
	Firmicutes	314	Pig ; Human Feces; Human ; Cattle	Metabolic reconstruction
	Actinobacteria	63	Human Feces; Human	Metabolic reconstruction
	Bacteroidetes	85	Human Feces; Human	Metabolic reconstruction
	Synergistetes	4	Human Feces	Metabolic reconstruction
	Spirochaetes	1	Human Feces	Metabolic reconstruction
	Thaumarchaeota	1	Human Feces	Metabolic reconstruction
	Fusobacteria	19	Human Feces; Human	Metabolic reconstruction
	Euryarchaeota	4	Human Feces; Cattle	Metabolic reconstruction
	Planctomycetes	1	Human Feces	Metabolic reconstruction
	Crenarchaeota	1	Human Feces	Metabolic reconstruction
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

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

External Links

HMDB ID

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:0x0000564abf74b0c0>

3D MOL for #<Metabolite:0x0000564abf74b0c0>

3D SDF for #<Metabolite:0x0000564abf74b0c0>

3D-SDF for #<Metabolite:0x0000564abf74b0c0>

PDB for #<Metabolite:0x0000564abf74b0c0>

3D PDB for #<Metabolite:0x0000564abf74b0c0>

SMILES for #<Metabolite:0x0000564abf74b0c0>

INCHI for #<Metabolite:0x0000564abf74b0c0>

Structure for #<Metabolite:0x0000564abf74b0c0>

3D Structure for #<Metabolite:0x0000564abf74b0c0>