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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 lipid molecule. Isobutyryl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

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
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

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

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0001243)
Cell membrane (HMDB: HMDB0001243)

Cellular substructure

Organelle

Mitochondria

Mitochondria (HMDB: HMDB0001243)

Biofluid or Excreta

Urine (HMDB: HMDB0001243)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0001243)

Source

Endogenous

Endogenous (HMDB: HMDB0001243)

Animal

Animal (HMDB: HMDB0001243)

Exogenous

Food

Food (HMDB: HMDB0001243)

Animal origin

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Anatidae (FooDB: FOOD00576)
Quail (FooDB: FOOD00541)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Greylag goose (FooDB: FOOD00368)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Caprae

Domestic goat (FooDB: FOOD00529)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Narrowleaf cattail (FooDB: FOOD00564)
Agave (FooDB: FOOD00563)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Gentiana lutea (FooDB: FOOD00894)
Castanospermum australe (FooDB: FOOD00893)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Fruit

Tropical fruit

Citrus

Sweet orange (FooDB: FOOD00057)
Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Pummelo (FooDB: FOOD00055)
Grapefruit (FooDB: FOOD00256)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Berry

Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Black crowberry (FooDB: FOOD00075)
Black mulberry (FooDB: FOOD00117)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Gooseberry (FooDB: FOOD00157)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Red raspberry (FooDB: FOOD00162)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Bilberry (FooDB: FOOD00193)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Bayberry (FooDB: FOOD00209)
Arctic blackberry (FooDB: FOOD00207)
Canada blueberry (FooDB: FOOD00211)
Elliott's blueberry (FooDB: FOOD00210)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
Deerberry (FooDB: FOOD00218)
European cranberry (FooDB: FOOD00217)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Fox grape (FooDB: FOOD00228)
Summer grape (FooDB: FOOD00227)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Skunk currant (FooDB: FOOD00267)
Sweet rowanberry (FooDB: FOOD00265)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Pome

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Sweet cherry (FooDB: FOOD00145)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Chestnut (FooDB: FOOD00045)
Pecan nut (FooDB: FOOD00044)
Common hazelnut (FooDB: FOOD00062)
Common walnut (FooDB: FOOD00094)
Black walnut (FooDB: FOOD00093)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phytanic Acid Peroxisomal Oxidation (HMDB: HMDB0001243)
Valine, Leucine, and Isoleucine Degradation (HMDB: HMDB0001243)

Phytanic Acid Peroxisomal Oxidation (HMDB: HMDB0001243)

Disease pathway

Propionic Acidemia (PathBank: SMP0120537)
3-Hydroxyisobutyric Acid Dehydrogenase Deficiency (PathBank: SMP0120586)
3-Hydroxyisobutyric Aciduria (PathBank: SMP0120587)
Isobutyryl-CoA Dehydrogenase Deficiency (PathBank: SMP0120588)
Isovaleric Acidemia (PathBank: SMP0120589)
2-Methyl-3-hydroxybutryl-CoA Dehydrogenase Deficiency (PathBank: SMP0120660)
3-Hydroxy-3-methylglutaryl-CoA Lyase Deficiency (PathBank: SMP0120661)
3-Methylcrotonyl-CoA Carboxylase Deficiency Type I (PathBank: SMP0120662)
3-Methylglutaconic Aciduria Type I (PathBank: SMP0120663)
3-Methylglutaconic Aciduria Type III (PathBank: SMP0120664)
3-Methylglutaconic Aciduria Type IV (PathBank: SMP0120665)
beta-Ketothiolase Deficiency (PathBank: SMP0120679)
Isovaleric Aciduria (PathBank: SMP0120723)
Maple Syrup Urine Disease (PathBank: SMP0120736)
Methylmalonate Semialdehyde Dehydrogenase Deficiency (PathBank: SMP0120743)
Methylmalonic Aciduria (PathBank: SMP0120745)
Refsum Disease (PathBank: SMP0120749)
2-Methyl-3-hydroxybutryl-CoA Dehydrogenase Deficiency (PathBank: SMP0000137)

Chemical reaction

Lipid peroxidation (HMDB: HMDB0001243)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0001243)

Cellular process

Cell signaling (HMDB: HMDB0001243)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0001243)

Nutrient

Nutrient (HMDB: HMDB0001243)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0001243)

Emulsifier (HMDB: HMDB0001243)

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 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

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isobutyryl-CoA LC-ESI-QTOF 32V, positive-QTOF	splash10-0019-1319100060-a79bd8a602e60d66ac13	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isobutyryl-CoA LC-ESI-QTOF 30V, positive-QTOF	splash10-001i-0119200000-4e679a7c24abcdc11da3	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isobutyryl-CoA LC-ESI-QTOF 32V, negative-QTOF	splash10-000i-1100400090-8f145af0c5b7cd4ac4a4	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isobutyryl-CoA LC-ESI-QTOF 30V, negative-QTOF	splash10-0a4r-0001900230-95377ad2588da2829d5e	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isobutyryl-CoA 30V, Positive-QTOF	splash10-0a4r-0001900230-0d57be779009a47b3dba	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isobutyryl-CoA 30V, Positive-QTOF	splash10-001i-0119200000-78faf0478e7c602748b8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isobutyryl-CoA 30V, Positive-QTOF	splash10-001i-0119200000-45aa20fbcdd1e63a894f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isobutyryl-CoA 30V, Negative-QTOF	splash10-0a4r-0001900230-90449190d7f5d676ef23	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyryl-CoA 10V, Positive-QTOF	splash10-000i-1912000120-f55c632bcd1b333334d4	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyryl-CoA 20V, Positive-QTOF	splash10-000i-1912000000-8cde39bfd4a461090f5a	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyryl-CoA 40V, Positive-QTOF	splash10-000i-2911000000-c7b1d9c988c6f8b3f8d2	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyryl-CoA 10V, Negative-QTOF	splash10-014i-9830141650-f43324cd35c202d513cf	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyryl-CoA 20V, Negative-QTOF	splash10-00o0-4910100010-f378cf8a3791bc14e286	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyryl-CoA 40V, Negative-QTOF	splash10-057i-6900100000-40bc8264c1477ec9f667	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyryl-CoA 10V, Negative-QTOF	splash10-000i-0000000090-073f428b330788172433	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyryl-CoA 20V, Negative-QTOF	splash10-0f79-9700001110-c5e67605cae198ee7c6f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyryl-CoA 40V, Negative-QTOF	splash10-00n0-7104504900-a408436d4349ab93733f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyryl-CoA 10V, Positive-QTOF	splash10-000i-0000000090-1c2a17ed106a9fe34338	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyryl-CoA 20V, Positive-QTOF	splash10-000i-3910002340-52078e31983e5f0f6f21	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyryl-CoA 40V, Positive-QTOF	splash10-001i-0129000000-230d4ae4be019648dc20	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

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.

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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 Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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Transporters