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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (111)transporters (1) Show 112 proteins XML

enzymes (111)transporters (1) Show 112 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:08 UTC

HMDB ID

HMDB0001243

Secondary Accession Numbers

HMDB01243

Metabolite Identification

Common Name

Isobutyryl-CoA

Description

Isobutyryl-CoA, also known as isobutanoyl-CoA, 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. Thus, isobutyryl-CoA is considered to be a fatty ester. Based on a literature review a significant number of articles have been published on Isobutyryl-CoA.

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>
HMDB0001243

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Methylpropanoyl-CoA	ChEBI
2-Methylpropionyl-CoA	ChEBI
Isobutanoyl-CoA	ChEBI
Isobutyryl-coenzyme A	MeSH
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

Chemical Formula

C₂₅H₄₂N₇O₁₇P₃S

Average Molecular Weight

837.624

Monoisotopic Molecular Weight

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 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	254.308	30932474
[M+H]+	MetCCS_train_pos	252.042	30932474
[M-H]-	Not Available	254.308	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000240
[M+H]+	Not Available	252.982	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000240

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	256.576	32859911
AllCCS	[M-H]-	251.73	32859911
DeepCCS	[M+H]+	204.633	30932474
DeepCCS	[M-H]-	202.98	30932474
DeepCCS	[M-2H]-	237.313	30932474
DeepCCS	[M+Na]+	212.028	30932474
AllCCS	[M+H]+	256.6	32859911
AllCCS	[M+H-H2O]+	256.9	32859911
AllCCS	[M+NH4]+	256.2	32859911
AllCCS	[M+Na]+	256.1	32859911
AllCCS	[M-H]-	251.7	32859911
AllCCS	[M+Na-2H]-	256.0	32859911
AllCCS	[M+HCOO]-	260.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.39 minutes	32390414
Predicted by Siyang on May 30, 2022	10.081 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.41 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	503.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1259.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	157.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	98.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	361.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	436.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	767.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	646.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	351.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	681.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	214.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	426.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	309.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	396.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isobutyryl-CoA	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	5703.2	Standard polar	33892256
Isobutyryl-CoA	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	4278.4	Standard non polar	33892256
Isobutyryl-CoA	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	6301.6	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Extracellular
Membrane
Mitochondria

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Valine, leucine and isoleucine degradation	Not Available
Phytanic Acid Peroxisomal Oxidation		Not Available
Refsum Disease		Not Available
Beta-Ketothiolase Deficiency		Not Available
2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

VMH ID

IBCOA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 112 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 3-ketoacyl-CoA thiolase, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:: ACAA2
Uniprot ID:: P42765
Molecular weight:: 41923.82

Enzyme Details

2. 3-ketoacyl-CoA thiolase, peroxisomal

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: ACAA1
Uniprot ID:: P09110
Molecular weight:: 34664.46

Enzyme Details

3. Trifunctional enzyme subunit beta, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: HADHB
Uniprot ID:: P55084
Molecular weight:: 51293.955

Enzyme Details

4. Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Plays a role in valine and pyrimidine metabolism. Binds fatty acyl-CoA.
Gene Name:: ALDH6A1
Uniprot ID:: Q02252
Molecular weight:: 57839.31

Enzyme Details

5. Long-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADL
Uniprot ID:: P28330
Molecular weight:: 47655.275

Enzyme Details

6. Short-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADS
Uniprot ID:: P16219
Molecular weight:: 44296.705

Reactions

Isobutyryl-CoA + Acceptor → Methacrylyl-CoA + Reduced acceptor	details

Enzyme Details

7. Medium-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: This enzyme is specific for acyl chain lengths of 4 to 16.
Gene Name:: ACADM
Uniprot ID:: P11310
Molecular weight:: 46587.98

Reactions

Isobutyryl-CoA + Acceptor → Methacrylyl-CoA + Reduced acceptor	details

Enzyme Details

8. Peroxisomal acyl-coenzyme A oxidase 1

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.
Gene Name:: ACOX1
Uniprot ID:: Q15067
Molecular weight:: 70135.205

Enzyme Details

9. Peroxisomal acyl-coenzyme A oxidase 2

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Oxidizes the CoA esters of the bile acid intermediates di- and tri-hydroxycholestanoic acids.
Gene Name:: ACOX2
Uniprot ID:: Q99424
Molecular weight:: 76826.14

Enzyme Details

10. Isovaleryl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: IVD
Uniprot ID:: P26440
Molecular weight:: 43055.325

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 112 proteins in total.

Show all enzymes and transporters

Showing metabocard for Isobutyryl-CoA (HMDB0001243)

MOL for HMDB0001243 (Isobutyryl-CoA)

3D MOL for HMDB0001243 (Isobutyryl-CoA)

3D SDF for HMDB0001243 (Isobutyryl-CoA)

3D-SDF for HMDB0001243 (Isobutyryl-CoA)

PDB for HMDB0001243 (Isobutyryl-CoA)

3D PDB for HMDB0001243 (Isobutyryl-CoA)

SMILES for HMDB0001243 (Isobutyryl-CoA)

INCHI for HMDB0001243 (Isobutyryl-CoA)

Structure for HMDB0001243 (Isobutyryl-CoA)

3D Structure for HMDB0001243 (Isobutyryl-CoA)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Enzymes

Reactions

Reactions

Transporters