MiMeDB: Showing metabocard for Isobutyryl-CoA (MMDBc0030356)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:05:01 UTC

Update Date

2022-08-31 17:44:19 UTC

Metabolite ID

MMDBc0030356

Metabolite Identification

Common Name

Isobutyryl-CoA

Description

Isobutyryl-CoA is a substrate for short-chain-fatty acid CoA ligase. This protein catalyzes the esterification, concomitant with transport, of exogenous fatty acids into metabolically active CoA thioesters for subsequent degradation or incorporation into phospholipids

Structure

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


  Mrv1652309042000192D          

 53 55  0  0  1  0            999 V2000
   11.0047  -11.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3373  -10.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7498  -12.0408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6698  -11.2562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9248  -12.0408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2347  -12.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590  -15.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018  -15.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445  -15.7097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301  -15.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156  -15.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729  -14.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301  -14.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729  -13.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440  -13.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584  -12.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874  -11.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604  -10.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729  -11.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854  -10.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584  -11.9971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1439  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268  -10.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268  -12.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768  -10.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768  -12.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268  -11.5846    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768  -11.5846    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852  -11.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398  -12.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148  -13.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2647  -13.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398  -13.5333    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398  -14.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7893  -11.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025  -11.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249  -10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1169  -11.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025  -12.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9454  -10.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8314  -11.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1170  -12.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8314  -12.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5458  -11.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163  -15.2972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4307  -16.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4307  -15.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452  -14.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452  -15.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597  -15.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 52  1  0  0  0  0
 52 51  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0001243
     RDKit          3D
Isobutyryl-CoA
 95 97  0  0  0  0  0  0  0  0999 V2000
    9.8996    0.9918    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2692   -0.4464    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210   -1.0945    1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3049   -0.5370   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4809   -0.5411   -0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0779   -0.6384   -2.1768 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4134   -0.7816   -2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6138    0.4685   -2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499    0.3231   -3.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411   -0.6557   -2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -1.4689   -1.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -0.7539   -3.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -1.8711   -2.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -1.6753   -1.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -0.5424   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    0.3136   -1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -0.3381    0.8975 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9109   -1.4154    1.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066   -0.1209    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -1.3084    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -0.0895    2.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    1.1819    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    1.3252    1.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791    2.7915    0.9942 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6779    3.3390    1.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    3.9008    0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    2.5365   -0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    2.8792   -0.5471 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2521    3.9402   -1.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108    3.4170    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    1.5350   -0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    0.7397    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703   -0.4330   -0.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4205   -1.2774    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6453   -1.8303    0.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5954   -1.2280    1.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3324   -0.4045    2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4844   -0.0544    3.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4931   -0.6619    2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8450   -0.6598    2.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4749    0.0674    3.6465 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6443   -1.3839    1.7824 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0690   -2.0782    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7434   -2.0944    0.5624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9492   -1.3880    1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0938   -1.3901   -0.9602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5748   -2.2539   -1.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -0.0318   -1.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2801    0.4575   -2.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1702    1.8940   -2.3438 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.7419    2.8289   -1.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0473    2.6329   -3.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7922    1.4710   -2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489    1.0781    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5145    1.3673    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1211    1.6475    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3261   -0.9375    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7912   -1.3940    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6250   -0.4059    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0917   -1.9914    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9064   -1.6744   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3883   -1.0390   -3.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5274    0.6748   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0775    1.3084   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330    0.9686   -3.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    0.2047   -3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.9881   -4.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -1.8162   -2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -2.8539   -2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -2.3969   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    0.5644    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772   -1.3246    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -1.1916    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -2.2085    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -1.4495   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    0.3709    3.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -1.0991    3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    0.5315    3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    2.0034    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.2528   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.5964    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    4.3838    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791    1.3490    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    0.3850    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180   -1.0521   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6671   -2.9377    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3692   -0.0463    2.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0111    0.2791    4.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4414    0.4210    3.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7611   -2.6480    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1861   -1.2495   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6550   -3.1983   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9763    0.6231   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8791    2.3720   -4.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1796    0.9341   -2.7351 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  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
  3 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  1
 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  6
 35 86  1  6
 37 87  1  0
 41 88  1  0
 41 89  1  0
 43 90  1  0
 46 91  1  1
 47 92  1  0
 48 93  1  1
 52 94  1  0
 53 95  1  0
M  END


  Mrv1652309042000192D          

 53 55  0  0  1  0            999 V2000
   11.0047  -11.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3373  -10.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7498  -12.0408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6698  -11.2562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9248  -12.0408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2347  -12.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590  -15.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018  -15.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445  -15.7097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301  -15.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156  -15.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729  -14.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301  -14.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729  -13.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440  -13.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584  -12.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874  -11.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604  -10.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729  -11.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854  -10.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584  -11.9971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1439  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268  -10.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268  -12.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768  -10.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768  -12.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268  -11.5846    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768  -11.5846    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852  -11.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398  -12.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148  -13.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2647  -13.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398  -13.5333    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398  -14.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7893  -11.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025  -11.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249  -10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1169  -11.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025  -12.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9454  -10.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8314  -11.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1170  -12.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8314  -12.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5458  -11.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163  -15.2972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4307  -16.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4307  -15.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452  -14.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452  -15.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597  -15.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 52  1  0  0  0  0
 52 51  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030356

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C(=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/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1

> <INCHI_KEY>
AEWHYWSPVRZHCT-NDZSKPAWSA-N

> <FORMULA>
C25H42N7O17P3S

> <MOLECULAR_WEIGHT>
837.624

> <EXACT_MASS>
837.157073179

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
75.43567638420728

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-4.638096987814628

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398175

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.63000000000005

> <JCHEM_REFRACTIVITY>
181.4094

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutyryl- coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001243
     RDKit          3D
Isobutyryl-CoA
 95 97  0  0  0  0  0  0  0  0999 V2000
    9.8996    0.9918    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2692   -0.4464    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210   -1.0945    1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3049   -0.5370   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4809   -0.5411   -0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0779   -0.6384   -2.1768 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4134   -0.7816   -2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6138    0.4685   -2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499    0.3231   -3.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411   -0.6557   -2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -1.4689   -1.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -0.7539   -3.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -1.8711   -2.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -1.6753   -1.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -0.5424   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    0.3136   -1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -0.3381    0.8975 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9109   -1.4154    1.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066   -0.1209    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -1.3084    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -0.0895    2.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    1.1819    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    1.3252    1.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791    2.7915    0.9942 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6779    3.3390    1.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    3.9008    0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    2.5365   -0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    2.8792   -0.5471 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2521    3.9402   -1.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108    3.4170    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    1.5350   -0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    0.7397    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703   -0.4330   -0.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4205   -1.2774    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6453   -1.8303    0.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5954   -1.2280    1.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3324   -0.4045    2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4844   -0.0544    3.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4931   -0.6619    2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8450   -0.6598    2.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4749    0.0674    3.6465 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6443   -1.3839    1.7824 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0690   -2.0782    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7434   -2.0944    0.5624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9492   -1.3880    1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0938   -1.3901   -0.9602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5748   -2.2539   -1.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -0.0318   -1.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2801    0.4575   -2.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1702    1.8940   -2.3438 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.7419    2.8289   -1.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0473    2.6329   -3.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7922    1.4710   -2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489    1.0781    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5145    1.3673    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1211    1.6475    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3261   -0.9375    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7912   -1.3940    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6250   -0.4059    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0917   -1.9914    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9064   -1.6744   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3883   -1.0390   -3.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5274    0.6748   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0775    1.3084   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330    0.9686   -3.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    0.2047   -3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.9881   -4.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -1.8162   -2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -2.8539   -2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -2.3969   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    0.5644    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772   -1.3246    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -1.1916    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -2.2085    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -1.4495   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    0.3709    3.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -1.0991    3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    0.5315    3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    2.0034    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.2528   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.5964    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    4.3838    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791    1.3490    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    0.3850    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180   -1.0521   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6671   -2.9377    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3692   -0.0463    2.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0111    0.2791    4.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4414    0.4210    3.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7611   -2.6480    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1861   -1.2495   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6550   -3.1983   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9763    0.6231   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8791    2.3720   -4.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1796    0.9341   -2.7351 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  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
  3 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  1
 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  6
 35 86  1  6
 37 87  1  0
 41 88  1  0
 41 89  1  0
 43 90  1  0
 46 91  1  1
 47 92  1  0
 48 93  1  1
 52 94  1  0
 53 95  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      20.542 -21.012   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      19.296 -20.106   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      20.066 -22.476   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.050 -21.012   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.526 -22.476   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      20.971 -23.722   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.950 -28.555   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.337 -29.325   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.616 -29.325   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.283 -28.555   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.949 -29.325   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.669 -26.245   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.283 -27.015   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.669 -24.705   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       4.002 -24.705   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.336 -23.935   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.003 -22.395   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.899 -20.291   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.669 -21.625   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.439 -20.291   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.336 -22.395   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.002 -21.625   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.337 -21.625   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.417 -21.625   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.497 -21.625   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.877 -20.085   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.877 -23.165   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.957 -20.085   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.957 -23.165   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      10.877 -21.625   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      13.957 -21.625   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      16.586 -20.536   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.621 -23.722   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.081 -25.262   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      19.161 -25.262   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      17.621 -25.262   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      17.621 -26.802   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      22.007 -20.536   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      23.151 -21.566   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.633 -19.129   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.485 -20.796   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      23.151 -23.106   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      24.165 -19.290   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      25.819 -21.566   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.485 -23.876   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      25.819 -23.106   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      27.152 -20.796   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      10.670 -28.555   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      12.004 -30.865   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.004 -29.325   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.338 -27.015   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.338 -28.555   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.671 -29.325   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   52                                                  
CONECT   51   52                                                            
CONECT   52   50   51   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

COMPND    HMDB0001243
HETATM    1  C1  UNL     1       9.900   0.992   0.905  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.269  -0.446   0.591  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.721  -1.095   1.875  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.305  -0.537  -0.447  1.00  0.00           C  
HETATM    5  O1  UNL     1      12.481  -0.541  -0.025  1.00  0.00           O  
HETATM    6  S1  UNL     1      11.078  -0.638  -2.177  1.00  0.00           S  
HETATM    7  C5  UNL     1       9.413  -0.782  -2.766  1.00  0.00           C  
HETATM    8  C6  UNL     1       8.614   0.468  -2.552  1.00  0.00           C  
HETATM    9  N1  UNL     1       7.250   0.323  -3.073  1.00  0.00           N  
HETATM   10  C7  UNL     1       6.341  -0.656  -2.606  1.00  0.00           C  
HETATM   11  O2  UNL     1       6.679  -1.469  -1.690  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.979  -0.754  -3.171  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.188  -1.871  -2.538  1.00  0.00           C  
HETATM   14  N2  UNL     1       4.055  -1.675  -1.127  1.00  0.00           N  
HETATM   15  C10 UNL     1       3.423  -0.542  -0.544  1.00  0.00           C  
HETATM   16  O3  UNL     1       2.967   0.314  -1.339  1.00  0.00           O  
HETATM   17  C11 UNL     1       3.287  -0.338   0.898  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.911  -1.415   1.551  1.00  0.00           O  
HETATM   19  C12 UNL     1       1.907  -0.121   1.409  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.011  -1.308   1.089  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.012  -0.089   2.941  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.295   1.182   0.971  1.00  0.00           C  
HETATM   23  O5  UNL     1      -0.007   1.325   1.496  1.00  0.00           O  
HETATM   24  P1  UNL     1      -0.679   2.792   0.994  1.00  0.00           P  
HETATM   25  O6  UNL     1      -1.678   3.339   1.966  1.00  0.00           O  
HETATM   26  O7  UNL     1       0.589   3.901   0.853  1.00  0.00           O  
HETATM   27  O8  UNL     1      -1.386   2.536  -0.509  1.00  0.00           O  
HETATM   28  P2  UNL     1      -3.020   2.879  -0.547  1.00  0.00           P  
HETATM   29  O9  UNL     1      -3.252   3.940  -1.611  1.00  0.00           O  
HETATM   30  O10 UNL     1      -3.611   3.417   0.945  1.00  0.00           O  
HETATM   31  O11 UNL     1      -3.940   1.535  -0.994  1.00  0.00           O  
HETATM   32  C16 UNL     1      -4.256   0.740   0.084  1.00  0.00           C  
HETATM   33  C17 UNL     1      -5.070  -0.433  -0.373  1.00  0.00           C  
HETATM   34  O12 UNL     1      -5.420  -1.277   0.670  1.00  0.00           O  
HETATM   35  C18 UNL     1      -6.645  -1.830   0.426  1.00  0.00           C  
HETATM   36  N3  UNL     1      -7.595  -1.228   1.358  1.00  0.00           N  
HETATM   37  C19 UNL     1      -7.332  -0.404   2.389  1.00  0.00           C  
HETATM   38  N4  UNL     1      -8.484  -0.054   3.024  1.00  0.00           N  
HETATM   39  C20 UNL     1      -9.493  -0.662   2.389  1.00  0.00           C  
HETATM   40  C21 UNL     1     -10.845  -0.660   2.602  1.00  0.00           C  
HETATM   41  N5  UNL     1     -11.475   0.067   3.646  1.00  0.00           N  
HETATM   42  N6  UNL     1     -11.644  -1.384   1.782  1.00  0.00           N  
HETATM   43  C22 UNL     1     -11.069  -2.078   0.789  1.00  0.00           C  
HETATM   44  N7  UNL     1      -9.743  -2.094   0.562  1.00  0.00           N  
HETATM   45  C23 UNL     1      -8.949  -1.388   1.359  1.00  0.00           C  
HETATM   46  C24 UNL     1      -7.094  -1.390  -0.960  1.00  0.00           C  
HETATM   47  O13 UNL     1      -6.575  -2.254  -1.899  1.00  0.00           O  
HETATM   48  C25 UNL     1      -6.372  -0.032  -1.001  1.00  0.00           C  
HETATM   49  O14 UNL     1      -6.280   0.457  -2.274  1.00  0.00           O  
HETATM   50  P3  UNL     1      -7.170   1.894  -2.344  1.00  0.00           P  
HETATM   51  O15 UNL     1      -6.742   2.829  -1.249  1.00  0.00           O  
HETATM   52  O16 UNL     1      -7.047   2.633  -3.858  1.00  0.00           O  
HETATM   53  O17 UNL     1      -8.792   1.471  -2.013  1.00  0.00           O  
HETATM   54  H1  UNL     1       8.849   1.078   1.184  1.00  0.00           H  
HETATM   55  H2  UNL     1      10.515   1.367   1.753  1.00  0.00           H  
HETATM   56  H3  UNL     1      10.121   1.648   0.022  1.00  0.00           H  
HETATM   57  H4  UNL     1       9.326  -0.937   0.264  1.00  0.00           H  
HETATM   58  H5  UNL     1      11.791  -1.394   1.823  1.00  0.00           H  
HETATM   59  H6  UNL     1      10.625  -0.406   2.750  1.00  0.00           H  
HETATM   60  H7  UNL     1      10.092  -1.991   2.093  1.00  0.00           H  
HETATM   61  H8  UNL     1       8.906  -1.674  -2.285  1.00  0.00           H  
HETATM   62  H9  UNL     1       9.388  -1.039  -3.852  1.00  0.00           H  
HETATM   63  H10 UNL     1       8.527   0.675  -1.484  1.00  0.00           H  
HETATM   64  H11 UNL     1       9.077   1.308  -3.079  1.00  0.00           H  
HETATM   65  H12 UNL     1       6.933   0.969  -3.823  1.00  0.00           H  
HETATM   66  H13 UNL     1       4.438   0.205  -3.144  1.00  0.00           H  
HETATM   67  H14 UNL     1       5.107  -0.988  -4.268  1.00  0.00           H  
HETATM   68  H15 UNL     1       3.149  -1.816  -2.976  1.00  0.00           H  
HETATM   69  H16 UNL     1       4.578  -2.854  -2.820  1.00  0.00           H  
HETATM   70  H17 UNL     1       4.438  -2.397  -0.485  1.00  0.00           H  
HETATM   71  H18 UNL     1       3.901   0.564   1.179  1.00  0.00           H  
HETATM   72  H19 UNL     1       4.877  -1.325   1.587  1.00  0.00           H  
HETATM   73  H20 UNL     1       0.061  -1.192   1.621  1.00  0.00           H  
HETATM   74  H21 UNL     1       1.533  -2.208   1.498  1.00  0.00           H  
HETATM   75  H22 UNL     1       0.905  -1.450  -0.005  1.00  0.00           H  
HETATM   76  H23 UNL     1       1.121   0.371   3.388  1.00  0.00           H  
HETATM   77  H24 UNL     1       2.117  -1.099   3.355  1.00  0.00           H  
HETATM   78  H25 UNL     1       2.881   0.531   3.213  1.00  0.00           H  
HETATM   79  H26 UNL     1       1.882   2.003   1.407  1.00  0.00           H  
HETATM   80  H27 UNL     1       1.270   1.253  -0.116  1.00  0.00           H  
HETATM   81  H28 UNL     1       1.212   3.596   0.123  1.00  0.00           H  
HETATM   82  H29 UNL     1      -3.780   4.384   0.868  1.00  0.00           H  
HETATM   83  H30 UNL     1      -4.879   1.349   0.773  1.00  0.00           H  
HETATM   84  H31 UNL     1      -3.324   0.385   0.548  1.00  0.00           H  
HETATM   85  H32 UNL     1      -4.518  -1.052  -1.114  1.00  0.00           H  
HETATM   86  H33 UNL     1      -6.667  -2.938   0.466  1.00  0.00           H  
HETATM   87  H34 UNL     1      -6.369  -0.046   2.706  1.00  0.00           H  
HETATM   88  H35 UNL     1     -11.011   0.279   4.566  1.00  0.00           H  
HETATM   89  H36 UNL     1     -12.441   0.421   3.528  1.00  0.00           H  
HETATM   90  H37 UNL     1     -11.761  -2.648   0.154  1.00  0.00           H  
HETATM   91  H38 UNL     1      -8.186  -1.250  -1.028  1.00  0.00           H  
HETATM   92  H39 UNL     1      -6.655  -3.198  -1.561  1.00  0.00           H  
HETATM   93  H40 UNL     1      -6.976   0.623  -0.328  1.00  0.00           H  
HETATM   94  H41 UNL     1      -7.879   2.372  -4.363  1.00  0.00           H  
HETATM   95  H42 UNL     1      -9.180   0.934  -2.735  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    4   57
CONECT    3   58   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

HMDB0001243
     RDKit          3D
Isobutyryl-CoA
 95 97  0  0  0  0  0  0  0  0999 V2000
    9.8996    0.9918    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2692   -0.4464    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210   -1.0945    1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3049   -0.5370   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4809   -0.5411   -0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0779   -0.6384   -2.1768 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4134   -0.7816   -2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6138    0.4685   -2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499    0.3231   -3.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411   -0.6557   -2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -1.4689   -1.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -0.7539   -3.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -1.8711   -2.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -1.6753   -1.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -0.5424   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    0.3136   -1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -0.3381    0.8975 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9109   -1.4154    1.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066   -0.1209    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -1.3084    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -0.0895    2.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    1.1819    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    1.3252    1.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791    2.7915    0.9942 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6779    3.3390    1.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    3.9008    0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    2.5365   -0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    2.8792   -0.5471 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2521    3.9402   -1.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108    3.4170    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    1.5350   -0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    0.7397    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703   -0.4330   -0.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4205   -1.2774    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6453   -1.8303    0.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5954   -1.2280    1.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3324   -0.4045    2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4844   -0.0544    3.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4931   -0.6619    2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8450   -0.6598    2.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4749    0.0674    3.6465 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6443   -1.3839    1.7824 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0690   -2.0782    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7434   -2.0944    0.5624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9492   -1.3880    1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0938   -1.3901   -0.9602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5748   -2.2539   -1.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -0.0318   -1.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2801    0.4575   -2.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1702    1.8940   -2.3438 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.7419    2.8289   -1.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0473    2.6329   -3.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7922    1.4710   -2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489    1.0781    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5145    1.3673    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1211    1.6475    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3261   -0.9375    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7912   -1.3940    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6250   -0.4059    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0917   -1.9914    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9064   -1.6744   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3883   -1.0390   -3.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5274    0.6748   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0775    1.3084   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330    0.9686   -3.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    0.2047   -3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.9881   -4.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -1.8162   -2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -2.8539   -2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -2.3969   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    0.5644    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772   -1.3246    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -1.1916    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -2.2085    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -1.4495   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    0.3709    3.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -1.0991    3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    0.5315    3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    2.0034    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.2528   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.5964    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    4.3838    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791    1.3490    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    0.3850    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180   -1.0521   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6671   -2.9377    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3692   -0.0463    2.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0111    0.2791    4.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4414    0.4210    3.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7611   -2.6480    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1861   -1.2495   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6550   -3.1983   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9763    0.6231   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8791    2.3720   -4.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1796    0.9341   -2.7351 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  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
  3 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  1
 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  6
 35 86  1  6
 37 87  1  0
 41 88  1  0
 41 89  1  0
 43 90  1  0
 46 91  1  1
 47 92  1  0
 48 93  1  1
 52 94  1  0
 53 95  1  0
M  END

Synonyms

Value	Source
2-Methylpropanoyl-CoA	ChEBI
2-Methylpropionyl-CoA	ChEBI
Isobutanoyl-CoA	ChEBI
2-Methylpropanoyl-coenzyme A	HMDB
2-Methylpropionyl-coenzyme A	HMDB
alpha-Methylpropionyl-CoA	HMDB
alpha-Methylpropionyl-coenzyme A	HMDB
Isobutyryl- CoA	HMDB
Isobutyryl- coenzyme A	HMDB
S-(2-Methylpropanoate	HMDB
S-(2-Methylpropanoate)CoA	HMDB
S-(2-Methylpropanoate)coenzyme A	HMDB
S-(2-Methylpropanoic acid	HMDB
S-(2-Methylpropanoyl)-CoA	HMDB
S-(2-Methylpropanoyl)-coenzyme A	HMDB
Isobutyryl-coenzyme A	HMDB

Molecular Formula

C₂₅H₄₂N₇O₁₇P₃S

Average Mass

837.624

Monoisotopic Mass

837.157073179

IUPAC Name

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

Traditional Name

isobutyryl- coa

CAS Registry Number

15621-60-0

SMILES

CC(C)C(=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/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1

InChI Key

AEWHYWSPVRZHCT-NDZSKPAWSA-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

methyl-branched fatty acyl-CoA (CHEBI:15479 )
short-chain fatty acyl-CoA (CHEBI:15479 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.87 g/L	ALOGPS
logP	-0.31	ALOGPS
logP	-4.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	181.41 m³·mol⁻¹	ChemAxon
Polarizability	75.44 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
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 32V, positive	splash10-0019-1319100060-a79bd8a602e60d66ac13	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 30V, positive	splash10-001i-0119200000-4e679a7c24abcdc11da3	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 32V, negative	splash10-000i-1100400090-8f145af0c5b7cd4ac4a4	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 30V, negative	splash10-0a4r-0001900230-95377ad2588da2829d5e	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4r-0001900230-0d57be779009a47b3dba	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-0119200000-78faf0478e7c602748b8	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-0119200000-45aa20fbcdd1e63a894f	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0a4r-0001900230-90449190d7f5d676ef23	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1912000120-f55c632bcd1b333334d4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1912000000-8cde39bfd4a461090f5a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2911000000-c7b1d9c988c6f8b3f8d2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9830141650-f43324cd35c202d513cf	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00o0-4910100010-f378cf8a3791bc14e286	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-40bc8264c1477ec9f667	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000090-073f428b330788172433	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f79-9700001110-c5e67605cae198ee7c6f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00n0-7104504900-a408436d4349ab93733f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-1c2a17ed106a9fe34338	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-3910002340-52078e31983e5f0f6f21	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0129000000-230d4ae4be019648dc20	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View 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

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000196	Isobutyryl-CoA	Methacrylyl-CoA	acyl-CoA dehydrogenase family, member 8	VMH	11013134
MMDBr0001824	alpha-Ketoisovaleric acid	Isobutyryl-CoA	branched chain keto acid dehydrogenase E1, alpha polypeptide	VMH; KEGG	30371894
MMDBr0002601	Isobutyryl-CoA	Methacrylyl-CoA	acyl-CoA dehydrogenase, C-2 to C-3 short chain	VMH	12855692 3597357 6401712 6874697
MMDBr0002602	S-(2-Methylpropionyl)-dihydrolipoamide-E	Dihydrolipoamide	dihydrolipoamide branched chain transacylase E2	VMH	10966480 1429740 1943690 7963542
MMDBr0004262	Glycine	Isobutyrylglycine	glycine-N-acyltransferase	VMH	3707752
MMDBr0004605	3-Oxo-4-Methyl-Pentanoyl Coenzyme A	Isobutyryl-CoA	acetyl-CoA acyltransferase 2	VMH	10407780 9469587 9819701
MMDBr0004704	Dihydrolipoamide	S-(2-Methylpropionyl)-dihydrolipoamide-E	branched chain keto acid dehydrogenase E1, beta polypeptide	VMH	2699399 9665099
MMDBr0006897	Isobutyryl-CoA	Methacrylyl-CoA	Not Available	VMH	30371894
MMDBr0006984	alpha-Ketoisovaleric acid	Isobutyryl-CoA	Not Available	VMH	30371894
MMDBr0008354	Dihydrolipoamide	S-(2-Methylpropionyl)-dihydrolipoamide-E	Not Available	VMH	30371894
MMDBr0008489	Isobutyryl-CoA	Methacrylyl-CoA	Not Available	VMH	30371894
MMDBr0008501	Isobutyric acid	Isobutyryl-CoA	Not Available	VMH	30371894

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	183	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	385	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool	Metabolic reconstruction
Bacteria	Actinobacteria	116	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	125	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human supragingival plaque; Human subgingival plaque; Human gastric fluid	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	4	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

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

External Links

HMDB ID

HMDB0001243

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022508

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

15479

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Isobutyryl-CoA (MMDBc0030356)

MOL for #<Metabolite:0x00007fdb4d397d50>

3D MOL for #<Metabolite:0x00007fdb4d397d50>

3D SDF for #<Metabolite:0x00007fdb4d397d50>

3D-SDF for #<Metabolite:0x00007fdb4d397d50>

PDB for #<Metabolite:0x00007fdb4d397d50>

3D PDB for #<Metabolite:0x00007fdb4d397d50>

SMILES for #<Metabolite:0x00007fdb4d397d50>

INCHI for #<Metabolite:0x00007fdb4d397d50>

Structure for #<Metabolite:0x00007fdb4d397d50>

3D Structure for #<Metabolite:0x00007fdb4d397d50>