MiMeDB: Showing metabocard for Isovaleryl-CoA (MMDBc0029560)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:32:19 UTC

Update Date

2022-08-31 13:43:45 UTC

MiMeDB ID

MMDBc0029560

Metabolite Identification

Common Name

Isovaleryl-CoA

Description

Isovaleryl-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. Isovaleryl-coenzyme A is an intermediate in branched-chain amino acids metabolism. (WikiPedia)

Structure

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


  Mrv1652305132019432D          

 54 56  0  0  1  0            999 V2000
   26.6053   -2.0449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9379   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3504   -2.8295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2704   -2.0449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5254   -2.8295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8353   -3.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8596   -6.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6024   -6.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1451   -6.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4307   -6.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7162   -6.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1735   -4.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4307   -5.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1735   -4.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7445   -4.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4590   -3.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8880   -2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7610   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1735   -2.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5859   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4590   -2.7858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7445   -2.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6024   -2.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2524   -2.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9023   -2.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4274   -1.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4274   -3.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0774   -1.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0774   -3.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4274   -2.3733    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.0774   -2.3733    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.4858   -1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0404   -3.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2154   -4.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8654   -4.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0404   -4.3220    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.0404   -5.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3899   -1.7900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0031   -2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7255   -1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7175   -1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0031   -3.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5460   -1.1225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4320   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7176   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4320   -3.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1464   -1.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3169   -6.0859    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.7458   -6.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1747   -6.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0313   -6.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0313   -7.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4603   -6.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4603   -7.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 51  1  0  0  0  0
 51 49  1  0  0  0  0
 49 53  1  0  0  0  0
 53 50  1  0  0  0  0
 51 52  2  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0001113
     RDKit          3D
Isovaleryl-CoA
 98100  0  0  0  0  0  0  0  0999 V2000
   10.8185   -0.3874    1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3096   -0.9765    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4062   -0.9810   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8207   -2.3725    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -3.1290   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9792   -4.0954   -1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7401   -2.8058   -1.6571 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198   -1.4397   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882   -1.7119    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9538   -0.3760    0.9448 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0971   -0.0532    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8359    2.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896    1.3793    2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432    2.1681    2.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    2.3600    1.2856 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    2.5396    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    3.2087    0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    2.0675   -1.2302 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4565    3.0094   -2.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    0.7358   -1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    0.3930   -2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -0.3173   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    0.8211   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -0.3887   -1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -0.2087   -1.3153 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1334   -0.9909   -2.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    1.3524   -1.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -1.0054    0.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    0.0352    1.4016 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8462    1.4495    1.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453   -0.5421    2.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867   -0.0844    1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    0.7193    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032    0.5371    1.3852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8790    1.2186    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8611    0.2719    0.1699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6320    0.7934   -0.9317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4373    1.8818   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3669    2.0670   -2.5471 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2423    1.0028   -2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3510    0.6834   -3.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9041    1.4521   -4.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0069   -0.5260   -2.8552 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5039   -1.2210   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4343   -0.9399   -1.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7351    0.2083   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9384   -0.8693   -0.1851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5362   -2.0174   -0.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2902   -0.9790    1.2131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3112   -1.2181    2.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9898   -1.9718    3.5104 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8795   -2.9922    3.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5108   -0.7594    4.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3586   -2.7250    4.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9113   -0.5087    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    0.6530    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4380   -1.0179    2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5645   -0.2698   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3806   -0.8543   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3178   -0.1031   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4187   -1.8701   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1181   -2.3566    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7367   -2.9213    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918   -0.5091   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220   -1.1980   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504   -2.3062    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -2.1452    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.4157    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173    1.3070    3.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    1.9065    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    3.1925    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    1.7090    3.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    3.3165    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    2.0278   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    3.5051   -2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    1.0935   -3.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    0.5551   -3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492   -0.6099   -3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -0.1801    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -0.2331   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -1.2891   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.0710   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    1.6619   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    1.9603   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -1.4340    2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922    1.7752    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329    0.4263   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    0.8589    2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4473    0.0526    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5759    2.5590   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3253    1.0408   -5.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8873    2.4840   -4.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0269   -2.1655   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226   -0.4884   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3135   -2.1899   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871   -1.5481    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2555   -0.5774    5.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6703   -2.2579    4.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 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  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  0
 18 74  1  1
 19 75  1  0
 21 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  0
 23 83  1  0
 27 84  1  0
 31 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  1
 36 89  1  1
 38 90  1  0
 42 91  1  0
 42 92  1  0
 44 93  1  0
 47 94  1  6
 48 95  1  0
 49 96  1  6
 53 97  1  0
 54 98  1  0
M  END


  Mrv1652305132019432D          

 54 56  0  0  1  0            999 V2000
   26.6053   -2.0449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9379   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3504   -2.8295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2704   -2.0449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5254   -2.8295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8353   -3.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8596   -6.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6024   -6.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1451   -6.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4307   -6.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7162   -6.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1735   -4.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4307   -5.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1735   -4.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7445   -4.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4590   -3.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8880   -2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7610   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1735   -2.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5859   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4590   -2.7858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7445   -2.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6024   -2.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2524   -2.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9023   -2.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4274   -1.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4274   -3.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0774   -1.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0774   -3.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4274   -2.3733    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.0774   -2.3733    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.4858   -1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0404   -3.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2154   -4.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8654   -4.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0404   -4.3220    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.0404   -5.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3899   -1.7900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0031   -2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7255   -1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7175   -1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0031   -3.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5460   -1.1225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4320   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7176   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4320   -3.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1464   -1.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3169   -6.0859    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.7458   -6.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1747   -6.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0313   -6.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0313   -7.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4603   -6.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4603   -7.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 51  1  0  0  0  0
 51 49  1  0  0  0  0
 49 53  1  0  0  0  0
 53 50  1  0  0  0  0
 51 52  2  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029560

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1

> <INCHI_KEY>
UYVZIWWBJMYRCD-ZMHDXICWSA-N

> <FORMULA>
C26H44N7O17P3S

> <MOLECULAR_WEIGHT>
851.651

> <EXACT_MASS>
851.172723243

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
77.00735349735763

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-methylbutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-4.187003273826817

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8869907618463242

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8192081380192442

> <JCHEM_PKA_STRONGEST_BASIC>
6.483432718665319

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
187.0279000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-methylbutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001113
     RDKit          3D
Isovaleryl-CoA
 98100  0  0  0  0  0  0  0  0999 V2000
   10.8185   -0.3874    1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3096   -0.9765    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4062   -0.9810   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8207   -2.3725    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -3.1290   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9792   -4.0954   -1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7401   -2.8058   -1.6571 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198   -1.4397   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882   -1.7119    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9538   -0.3760    0.9448 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0971   -0.0532    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8359    2.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896    1.3793    2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432    2.1681    2.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    2.3600    1.2856 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    2.5396    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    3.2087    0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    2.0675   -1.2302 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4565    3.0094   -2.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    0.7358   -1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    0.3930   -2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -0.3173   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    0.8211   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -0.3887   -1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -0.2087   -1.3153 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1334   -0.9909   -2.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    1.3524   -1.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -1.0054    0.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    0.0352    1.4016 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8462    1.4495    1.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453   -0.5421    2.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867   -0.0844    1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    0.7193    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032    0.5371    1.3852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8790    1.2186    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8611    0.2719    0.1699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6320    0.7934   -0.9317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4373    1.8818   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3669    2.0670   -2.5471 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2423    1.0028   -2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3510    0.6834   -3.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9041    1.4521   -4.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0069   -0.5260   -2.8552 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5039   -1.2210   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4343   -0.9399   -1.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7351    0.2083   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9384   -0.8693   -0.1851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5362   -2.0174   -0.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2902   -0.9790    1.2131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3112   -1.2181    2.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9898   -1.9718    3.5104 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8795   -2.9922    3.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5108   -0.7594    4.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3586   -2.7250    4.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9113   -0.5087    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    0.6530    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4380   -1.0179    2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5645   -0.2698   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3806   -0.8543   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3178   -0.1031   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4187   -1.8701   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1181   -2.3566    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7367   -2.9213    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918   -0.5091   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220   -1.1980   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504   -2.3062    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -2.1452    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.4157    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173    1.3070    3.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    1.9065    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    3.1925    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    1.7090    3.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    3.3165    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    2.0278   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    3.5051   -2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    1.0935   -3.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    0.5551   -3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492   -0.6099   -3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -0.1801    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -0.2331   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -1.2891   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.0710   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    1.6619   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    1.9603   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -1.4340    2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922    1.7752    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329    0.4263   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    0.8589    2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4473    0.0526    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5759    2.5590   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3253    1.0408   -5.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8873    2.4840   -4.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0269   -2.1655   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226   -0.4884   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3135   -2.1899   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871   -1.5481    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2555   -0.5774    5.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6703   -2.2579    4.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
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 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 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  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  8 64  1  0
  8 65  1  0
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  9 67  1  0
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 13 69  1  0
 13 70  1  0
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 18 74  1  1
 19 75  1  0
 21 76  1  0
 21 77  1  0
 21 78  1  0
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 22 80  1  0
 22 81  1  0
 23 82  1  0
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 27 84  1  0
 31 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  1
 36 89  1  1
 38 90  1  0
 42 91  1  0
 42 92  1  0
 44 93  1  0
 47 94  1  6
 48 95  1  0
 49 96  1  6
 53 97  1  0
 54 98  1  0
M  END

HEADER    PROTEIN                                 13-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-MAY-20         0                                  
HETATM    1  C   UNK     0      49.663  -3.817   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      48.417  -2.912   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      49.187  -5.282   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      47.171  -3.817   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      47.647  -5.282   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      50.093  -6.528   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      37.071 -11.360   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.458 -12.130   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      35.738 -12.130   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      34.404 -11.360   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      33.070 -12.130   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      35.791  -9.050   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.404  -9.820   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      35.791  -7.510   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      33.123  -7.510   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      34.457  -6.740   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.124  -5.200   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.021  -3.097   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.791  -4.430   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.560  -3.097   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.457  -5.200   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      33.123  -4.430   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      38.458  -4.430   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      41.538  -4.430   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      44.618  -4.430   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      39.998  -2.890   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      39.998  -5.970   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      43.078  -2.890   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      43.078  -5.970   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      39.998  -4.430   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      43.078  -4.430   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      45.707  -3.341   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      46.742  -6.528   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      45.202  -8.068   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      48.282  -8.068   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      46.742  -8.068   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      46.742  -9.608   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      51.128  -3.341   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      52.272  -4.372   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      51.754  -1.934   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      53.606  -3.602   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      52.272  -5.912   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      53.286  -2.095   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      54.940  -4.372   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      53.606  -6.682   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      54.940  -5.912   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      56.273  -3.602   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      39.792 -11.360   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      42.459 -11.360   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      45.126 -11.360   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      41.125 -12.130   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      41.125 -13.670   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      43.793 -12.130   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      43.793 -13.670   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   51                                                       
CONECT   49   51   53                                                       
CONECT   50   53                                                            
CONECT   51   48   49   52                                                  
CONECT   52   51                                                            
CONECT   53   49   50   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

COMPND    HMDB0001113
HETATM    1  C1  UNL     1      10.819  -0.387   1.354  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.310  -0.977   0.037  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.406  -0.981  -1.009  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.821  -2.372   0.291  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.305  -3.129  -0.816  1.00  0.00           C  
HETATM    6  O1  UNL     1       9.979  -4.095  -1.268  1.00  0.00           O  
HETATM    7  S1  UNL     1       7.740  -2.806  -1.657  1.00  0.00           S  
HETATM    8  C6  UNL     1       6.920  -1.440  -0.933  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.188  -1.712   0.384  1.00  0.00           C  
HETATM   10  N1  UNL     1       5.954  -0.376   0.945  1.00  0.00           N  
HETATM   11  C8  UNL     1       5.097  -0.053   1.989  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.343  -0.836   2.534  1.00  0.00           O  
HETATM   13  C9  UNL     1       5.190   1.379   2.427  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.943   2.168   2.503  1.00  0.00           C  
HETATM   15  N2  UNL     1       3.245   2.360   1.286  1.00  0.00           N  
HETATM   16  C11 UNL     1       2.596   2.540   0.159  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.436   3.209   0.078  1.00  0.00           O  
HETATM   18  C12 UNL     1       2.978   2.067  -1.230  1.00  0.00           C  
HETATM   19  O4  UNL     1       2.457   3.009  -2.134  1.00  0.00           O  
HETATM   20  C13 UNL     1       2.340   0.736  -1.535  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.687   0.393  -2.984  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.979  -0.317  -0.643  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.870   0.821  -1.300  1.00  0.00           C  
HETATM   24  O5  UNL     1       0.223  -0.389  -1.573  1.00  0.00           O  
HETATM   25  P1  UNL     1      -1.433  -0.209  -1.315  1.00  0.00           P  
HETATM   26  O6  UNL     1      -2.133  -0.991  -2.455  1.00  0.00           O  
HETATM   27  O7  UNL     1      -1.960   1.352  -1.436  1.00  0.00           O  
HETATM   28  O8  UNL     1      -1.952  -1.005   0.093  1.00  0.00           O  
HETATM   29  P2  UNL     1      -2.142   0.035   1.402  1.00  0.00           P  
HETATM   30  O9  UNL     1      -1.846   1.450   1.060  1.00  0.00           O  
HETATM   31  O10 UNL     1      -1.145  -0.542   2.664  1.00  0.00           O  
HETATM   32  O11 UNL     1      -3.787  -0.084   1.894  1.00  0.00           O  
HETATM   33  C17 UNL     1      -4.524   0.719   0.988  1.00  0.00           C  
HETATM   34  C18 UNL     1      -6.003   0.537   1.385  1.00  0.00           C  
HETATM   35  O12 UNL     1      -6.879   1.219   0.592  1.00  0.00           O  
HETATM   36  C19 UNL     1      -7.861   0.272   0.170  1.00  0.00           C  
HETATM   37  N3  UNL     1      -8.632   0.793  -0.932  1.00  0.00           N  
HETATM   38  C20 UNL     1      -8.437   1.882  -1.610  1.00  0.00           C  
HETATM   39  N4  UNL     1      -9.367   2.067  -2.547  1.00  0.00           N  
HETATM   40  C21 UNL     1     -10.242   1.003  -2.485  1.00  0.00           C  
HETATM   41  C22 UNL     1     -11.351   0.683  -3.203  1.00  0.00           C  
HETATM   42  N5  UNL     1     -11.904   1.452  -4.211  1.00  0.00           N  
HETATM   43  N6  UNL     1     -12.007  -0.526  -2.855  1.00  0.00           N  
HETATM   44  C23 UNL     1     -11.504  -1.221  -1.879  1.00  0.00           C  
HETATM   45  N7  UNL     1     -10.434  -0.940  -1.161  1.00  0.00           N  
HETATM   46  C24 UNL     1      -9.735   0.208  -1.434  1.00  0.00           C  
HETATM   47  C25 UNL     1      -6.938  -0.869  -0.185  1.00  0.00           C  
HETATM   48  O13 UNL     1      -7.536  -2.017  -0.597  1.00  0.00           O  
HETATM   49  C26 UNL     1      -6.290  -0.979   1.213  1.00  0.00           C  
HETATM   50  O14 UNL     1      -7.311  -1.218   2.083  1.00  0.00           O  
HETATM   51  P3  UNL     1      -6.990  -1.972   3.510  1.00  0.00           P  
HETATM   52  O15 UNL     1      -5.880  -2.992   3.343  1.00  0.00           O  
HETATM   53  O16 UNL     1      -6.511  -0.759   4.635  1.00  0.00           O  
HETATM   54  O17 UNL     1      -8.359  -2.725   4.183  1.00  0.00           O  
HETATM   55  H1  UNL     1      11.911  -0.509   1.342  1.00  0.00           H  
HETATM   56  H2  UNL     1      10.462   0.653   1.416  1.00  0.00           H  
HETATM   57  H3  UNL     1      10.438  -1.018   2.185  1.00  0.00           H  
HETATM   58  H4  UNL     1       9.565  -0.270  -0.345  1.00  0.00           H  
HETATM   59  H5  UNL     1      12.381  -0.854  -0.463  1.00  0.00           H  
HETATM   60  H6  UNL     1      11.318  -0.103  -1.678  1.00  0.00           H  
HETATM   61  H7  UNL     1      11.419  -1.870  -1.658  1.00  0.00           H  
HETATM   62  H8  UNL     1       9.118  -2.357   1.165  1.00  0.00           H  
HETATM   63  H9  UNL     1      10.737  -2.921   0.698  1.00  0.00           H  
HETATM   64  H10 UNL     1       7.492  -0.509  -0.912  1.00  0.00           H  
HETATM   65  H11 UNL     1       6.022  -1.198  -1.665  1.00  0.00           H  
HETATM   66  H12 UNL     1       6.750  -2.306   1.072  1.00  0.00           H  
HETATM   67  H13 UNL     1       5.186  -2.145   0.157  1.00  0.00           H  
HETATM   68  H14 UNL     1       6.547   0.416   0.545  1.00  0.00           H  
HETATM   69  H15 UNL     1       5.617   1.307   3.502  1.00  0.00           H  
HETATM   70  H16 UNL     1       5.959   1.907   1.862  1.00  0.00           H  
HETATM   71  H17 UNL     1       4.222   3.192   2.971  1.00  0.00           H  
HETATM   72  H18 UNL     1       3.276   1.709   3.283  1.00  0.00           H  
HETATM   73  H19 UNL     1       2.468   3.317   1.921  1.00  0.00           H  
HETATM   74  H20 UNL     1       4.071   2.028  -1.349  1.00  0.00           H  
HETATM   75  H21 UNL     1       3.225   3.505  -2.540  1.00  0.00           H  
HETATM   76  H22 UNL     1       2.168   1.094  -3.681  1.00  0.00           H  
HETATM   77  H23 UNL     1       3.751   0.555  -3.157  1.00  0.00           H  
HETATM   78  H24 UNL     1       2.349  -0.610  -3.239  1.00  0.00           H  
HETATM   79  H25 UNL     1       2.728  -0.180   0.414  1.00  0.00           H  
HETATM   80  H26 UNL     1       4.071  -0.233  -0.856  1.00  0.00           H  
HETATM   81  H27 UNL     1       2.605  -1.289  -1.069  1.00  0.00           H  
HETATM   82  H28 UNL     1       0.703   1.071  -0.219  1.00  0.00           H  
HETATM   83  H29 UNL     1       0.485   1.662  -1.900  1.00  0.00           H  
HETATM   84  H30 UNL     1      -1.302   1.960  -1.109  1.00  0.00           H  
HETATM   85  H31 UNL     1      -0.808  -1.434   2.462  1.00  0.00           H  
HETATM   86  H32 UNL     1      -4.192   1.775   1.193  1.00  0.00           H  
HETATM   87  H33 UNL     1      -4.333   0.426  -0.050  1.00  0.00           H  
HETATM   88  H34 UNL     1      -6.127   0.859   2.424  1.00  0.00           H  
HETATM   89  H35 UNL     1      -8.447   0.053   1.062  1.00  0.00           H  
HETATM   90  H36 UNL     1      -7.576   2.559  -1.394  1.00  0.00           H  
HETATM   91  H37 UNL     1     -12.325   1.041  -5.073  1.00  0.00           H  
HETATM   92  H38 UNL     1     -11.887   2.484  -4.173  1.00  0.00           H  
HETATM   93  H39 UNL     1     -12.027  -2.166  -1.603  1.00  0.00           H  
HETATM   94  H40 UNL     1      -6.123  -0.488  -0.856  1.00  0.00           H  
HETATM   95  H41 UNL     1      -8.313  -2.190  -0.024  1.00  0.00           H  
HETATM   96  H42 UNL     1      -5.387  -1.548   1.267  1.00  0.00           H  
HETATM   97  H43 UNL     1      -7.255  -0.577   5.270  1.00  0.00           H  
HETATM   98  H44 UNL     1      -8.670  -2.258   4.987  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    4   58
CONECT    3   59   60   61
CONECT    4    5   62   63
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   68
CONECT   11   12   12   13
CONECT   13   14   69   70
CONECT   14   15   71   72
CONECT   15   16   73
CONECT   16   17   17   18
CONECT   18   19   20   74
CONECT   19   75
CONECT   20   21   22   23
CONECT   21   76   77   78
CONECT   22   79   80   81
CONECT   23   24   82   83
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   84
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   85
CONECT   32   33
CONECT   33   34   86   87
CONECT   34   35   49   88
CONECT   35   36
CONECT   36   37   47   89
CONECT   37   38   46
CONECT   38   39   39   90
CONECT   39   40
CONECT   40   41   41   46
CONECT   41   42   43
CONECT   42   91   92
CONECT   43   44   44
CONECT   44   45   93
CONECT   45   46   46
CONECT   47   48   49   94
CONECT   48   95
CONECT   49   50   96
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53   97
CONECT   54   98
END

HMDB0001113
     RDKit          3D
Isovaleryl-CoA
 98100  0  0  0  0  0  0  0  0999 V2000
   10.8185   -0.3874    1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3096   -0.9765    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4062   -0.9810   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8207   -2.3725    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -3.1290   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9792   -4.0954   -1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7401   -2.8058   -1.6571 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198   -1.4397   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882   -1.7119    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9538   -0.3760    0.9448 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0971   -0.0532    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8359    2.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896    1.3793    2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432    2.1681    2.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    2.3600    1.2856 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    2.5396    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    3.2087    0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    2.0675   -1.2302 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4565    3.0094   -2.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    0.7358   -1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    0.3930   -2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -0.3173   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    0.8211   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -0.3887   -1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -0.2087   -1.3153 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1334   -0.9909   -2.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    1.3524   -1.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -1.0054    0.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    0.0352    1.4016 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8462    1.4495    1.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453   -0.5421    2.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867   -0.0844    1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    0.7193    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032    0.5371    1.3852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8790    1.2186    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8611    0.2719    0.1699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6320    0.7934   -0.9317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4373    1.8818   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3669    2.0670   -2.5471 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2423    1.0028   -2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3510    0.6834   -3.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9041    1.4521   -4.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0069   -0.5260   -2.8552 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5039   -1.2210   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4343   -0.9399   -1.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7351    0.2083   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9384   -0.8693   -0.1851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5362   -2.0174   -0.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2902   -0.9790    1.2131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3112   -1.2181    2.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9898   -1.9718    3.5104 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8795   -2.9922    3.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5108   -0.7594    4.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3586   -2.7250    4.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9113   -0.5087    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    0.6530    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4380   -1.0179    2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5645   -0.2698   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3806   -0.8543   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3178   -0.1031   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4187   -1.8701   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1181   -2.3566    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7367   -2.9213    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918   -0.5091   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220   -1.1980   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504   -2.3062    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -2.1452    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.4157    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173    1.3070    3.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    1.9065    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    3.1925    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    1.7090    3.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    3.3165    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    2.0278   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    3.5051   -2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    1.0935   -3.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    0.5551   -3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492   -0.6099   -3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -0.1801    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -0.2331   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -1.2891   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.0710   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    1.6619   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    1.9603   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -1.4340    2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922    1.7752    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329    0.4263   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    0.8589    2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4473    0.0526    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5759    2.5590   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3253    1.0408   -5.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8873    2.4840   -4.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0269   -2.1655   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226   -0.4884   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3135   -2.1899   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871   -1.5481    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2555   -0.5774    5.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6703   -2.2579    4.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 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  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  0
 18 74  1  1
 19 75  1  0
 21 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  0
 23 83  1  0
 27 84  1  0
 31 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  1
 36 89  1  1
 38 90  1  0
 42 91  1  0
 42 92  1  0
 44 93  1  0
 47 94  1  6
 48 95  1  0
 49 96  1  6
 53 97  1  0
 54 98  1  0
M  END

Synonyms

Value	Source
3-Methylbutanoyl-CoA	ChEBI
3-Methylbutanoyl-coenzyme A	ChEBI
3-Methylbutyryl-CoA	ChEBI
3-Methylbutyryl-coenzyme A	ChEBI
beta-Methylbutanoyl-CoA	ChEBI
beta-Methylbutanoyl-coenzyme A	ChEBI
beta-Methylbutyryl-CoA	ChEBI
beta-Methylbutyryl-coenzyme A	ChEBI
Isovaleryl-coenzyme A	ChEBI
b-Methylbutanoyl-CoA	Generator
Β-methylbutanoyl-CoA	Generator
b-Methylbutanoyl-coenzyme A	Generator
Β-methylbutanoyl-coenzyme A	Generator
b-Methylbutyryl-CoA	Generator
Β-methylbutyryl-CoA	Generator
b-Methylbutyryl-coenzyme A	Generator
Β-methylbutyryl-coenzyme A	Generator
Isovaleryl coenzyme A	HMDB
Isovaleryl-CoA	HMDB

Chemical Formula

C₂₆H₄₄N₇O₁₇P₃S

Average Molecular Weight

851.651

Monoisotopic Molecular Weight

851.172723243

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-methylbutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-methylbutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

CAS Registry Number

6244-91-3

SMILES

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

InChI Identifier

InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1

InChI Key

UYVZIWWBJMYRCD-ZMHDXICWSA-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

methylbutanoyl-CoA (CHEBI:15487 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.7 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	-4.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.48	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	370.61 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	187.03 m³·mol⁻¹	ChemAxon
Polarizability	77.01 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	splash10-0019-1931000110-6e3304ddeec458db8be7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-1921000000-845de549ae7b1f22043e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p9-2910000000-29adb979741d1997fa5b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-8930042460-024bd1d6086dda709313	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4910010000-a35d045727f719b447d4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-591d51d8eae3a2ce93c8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000190-4b16d8d4cc222eda0259	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0911000680-73061d5c94e047b37bab	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0129000000-ec67a7152f37ad83b9b8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000000090-c7bb34373c79017b3e8d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9200102240-ba323ed0ad94f6033a94	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gds-5002310910-6680dbb92fa184e85ac1	2021-09-22	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, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 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

Biological Properties

Cellular Locations

Extracellular
Membrane
Mitochondria

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76dc52f18>

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

Phylum	Total species	Hosts and Body Sites	Microbial Links
Proteobacteria	182	Human ; Human Feces; Pig	Unknown; Metabolic reconstruction;
Firmicutes	380	Human Feces; Pig ; Human ; Cattle	Metabolic reconstruction;
Actinobacteria	113	Human Feces; Human	Metabolic reconstruction
Verrucomicrobia	1	Human	Metabolic reconstruction
Bacteroidetes	125	Human Feces; Human	Metabolic reconstruction
Synergistetes	4	Human Feces	Metabolic reconstruction
Spirochaetes	1	Human Feces	Metabolic reconstruction
Thaumarchaeota	1	Human Feces	Metabolic reconstruction
Fusobacteria	20	Human Feces; Human	Metabolic reconstruction
Euryarchaeota	4	Human Feces; Cattle ; Human	Metabolic reconstruction
Candidatus Melainabacteria	1	Human Feces	Metabolic reconstruction
Tenericutes	4	Human Feces	Metabolic reconstruction
Planctomycetes	1	Human Feces	Metabolic reconstruction
Crenarchaeota	1	Human Feces	Metabolic reconstruction

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

External Links

HMDB ID

HMDB0001113

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022430

KNApSAcK ID

Not Available

Chemspider ID

145017

KEGG Compound ID

C02939

BioCyc ID

ISOVALERYL-COA

BiGG ID

Not Available

Wikipedia Link

Isovaleryl-CoA

METLIN ID

Not Available

PubChem Compound

165435

PDB ID

Not Available

ChEBI ID

15487

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Vockley J, Ensenauer R: Isovaleric acidemia: new aspects of genetic and phenotypic heterogeneity. Am J Med Genet C Semin Med Genet. 2006 May 15;142C(2):95-103. doi: 10.1002/ajmg.c.30089. [PubMed:16602101 ]

Showing metabocard for Isovaleryl-CoA (MMDBc0029560)

MOL for #<Metabolite:0x00007f09200b1ca8>

3D MOL for #<Metabolite:0x00007f09200b1ca8>

3D SDF for #<Metabolite:0x00007f09200b1ca8>

3D-SDF for #<Metabolite:0x00007f09200b1ca8>

PDB for #<Metabolite:0x00007f09200b1ca8>

3D PDB for #<Metabolite:0x00007f09200b1ca8>

SMILES for #<Metabolite:0x00007f09200b1ca8>

INCHI for #<Metabolite:0x00007f09200b1ca8>

Structure for #<Metabolite:0x00007f09200b1ca8>

3D Structure for #<Metabolite:0x00007f09200b1ca8>