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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (7) Show 7 proteins XML

enzymes (7) Show 7 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

HMDB0001011

Secondary Accession Numbers

HMDB01011

Metabolite Identification

Common Name

Methacrylyl-CoA

Description

Methacrylyl-CoA, also known as methacryloyl-CoA, belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O. Thus, methacrylyl-CoA is considered to be a fatty ester lipid molecule. Methacrylyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Methacrylyl-CoA has been detected, but not quantified in, several different foods, such as beechnuts, hyacinth beans, devilfish, eggplants, and cupuaçus. This could make methacrylyl-CoA a potential biomarker for the consumption of these foods. Methacrylyl-CoA is a metabolite in the valine, leucine, and isoleucine degradation pathway and highly reacts with free thiol compounds (PMID: 14684172 ). Cirrhosis results in a significant decrease in 3-hydroxyisobutyryl-CoA hydrolase activity, a key enzyme in the valine catabolic pathway that plays an important role in the catabolism of a potentially toxic compound, methacrylyl-CoA, formed as an intermediate in the catabolism of valine and isobutyrate (PMID: 8938168 ).

Structure

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


  Mrv1652304272016532D          

 53 55  0  0  1  0            999 V2000
   26.1271   -2.9602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4597   -2.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8722   -3.7448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7922   -2.9602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0472   -3.7448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.3571   -4.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3814   -7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241   -7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6668   -7.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9525   -7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2380   -7.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6953   -5.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9525   -6.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6953   -4.9387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2664   -4.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9808   -4.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4097   -3.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2828   -2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6953   -3.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1078   -2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9808   -3.7011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2663   -3.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241   -3.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7742   -3.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4242   -3.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9492   -2.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9492   -4.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5992   -2.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5992   -4.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9492   -3.2886    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5992   -3.2886    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.0076   -2.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5622   -4.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7372   -5.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3872   -5.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5622   -5.2373    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.5622   -6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9117   -2.7052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5249   -3.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2473   -1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2393   -2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5249   -4.0823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0678   -2.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9538   -3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2394   -4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9538   -4.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6682   -2.8447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8387   -7.0011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.5532   -8.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5532   -7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2677   -6.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2677   -7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9821   -7.4137    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  2  0  0  0  0
M  END

HMDB0001011
     RDKit          3D
Methacrylyl-CoA
 93 95  0  0  0  0  0  0  0  0999 V2000
   11.5868   -1.4242   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653   -1.5653    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7835   -3.0099    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8567   -0.5445    1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6525   -1.0577    2.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6009    1.1528    1.5623 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3906    1.8631    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9742    1.4575    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0060    2.0512    0.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6334    1.8171    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2593    1.0876    1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6533    2.4298   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    2.1275   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140    0.7331   -0.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    0.2475   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    1.1373    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -1.2002   -0.1024 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4158   -1.9523   -0.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -1.5892   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -1.1941   -2.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049   -3.1112   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -1.0003   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -1.3942   -1.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -0.6786   -0.4131 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2758    0.0601    0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -1.9546   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.3940   -1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    1.6736   -0.6348 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3208    2.9306   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517    1.4274    1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813    1.7987   -1.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5558    2.0781   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9840    2.1784   -0.6137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2648    0.9566   -1.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3126    0.3704   -0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1779   -1.0595   -0.3635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2010   -1.7107    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4022   -3.0386    0.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5320   -3.2623   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2001   -4.4374   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7032   -5.6972   -0.3718 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3382   -4.3266   -1.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7945   -3.1129   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1360   -1.9889   -1.5359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9946   -2.0376   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5603    1.0905    0.7510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8812    1.1446    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    2.4376    0.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8780    3.4186    0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8899    4.6961    1.2620 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2141    5.9333    0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1883    4.2302    2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5154    5.0948    1.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149   -0.4968   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2820   -2.3102   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1600   -3.7090    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6096   -3.2246    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689   -3.1208    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466    1.6595   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4275    3.0184    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914    0.3775    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8452    1.8629    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289    2.6503   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945    2.0564   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    3.5259   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    2.5499    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858    2.6326   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222   -0.0097   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -1.4799    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -2.0785   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665   -1.7004   -2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -1.5807   -2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -0.1067   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -3.4526   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -3.5316   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -3.4403    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    0.1045   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -1.3632    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -1.8883   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    0.7608    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4927    1.1935    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2667    2.9901    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9380    2.9948   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2315    0.5366   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390   -1.2785    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3536   -6.4784   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6882   -5.8401   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7142   -3.0862   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0130    0.5406    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4546    1.6589    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3875    2.7397    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3440    4.7170    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5748    5.9366    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  3 56  1  0
  3 57  1  0
  3 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 17 69  1  1
 18 70  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 26 79  1  0
 30 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  6
 35 84  1  6
 37 85  1  0
 41 86  1  0
 41 87  1  0
 43 88  1  0
 46 89  1  1
 47 90  1  0
 48 91  1  1
 52 92  1  0
 53 93  1  0
M  END


  Mrv1652304272016532D          

 53 55  0  0  1  0            999 V2000
   26.1271   -2.9602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4597   -2.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8722   -3.7448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7922   -2.9602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0472   -3.7448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.3571   -4.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3814   -7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241   -7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6668   -7.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9525   -7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2380   -7.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6953   -5.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9525   -6.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6953   -4.9387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2664   -4.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9808   -4.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4097   -3.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2828   -2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6953   -3.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1078   -2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9808   -3.7011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2663   -3.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241   -3.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7742   -3.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4242   -3.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9492   -2.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9492   -4.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5992   -2.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5992   -4.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9492   -3.2886    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5992   -3.2886    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.0076   -2.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5622   -4.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7372   -5.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3872   -5.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5622   -5.2373    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.5622   -6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9117   -2.7052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5249   -3.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2473   -1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2393   -2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5249   -4.0823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0678   -2.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9538   -3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2394   -4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9538   -4.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6682   -2.8447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8387   -7.0011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.5532   -8.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5532   -7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2677   -6.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2677   -7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9821   -7.4137    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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001011

> <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/C25H40N7O17P3S/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/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(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>
NPALUEYCDZWBOV-NDZSKPAWSA-N

> <FORMULA>
C25H40N7O17P3S

> <MOLECULAR_WEIGHT>
835.608

> <EXACT_MASS>
835.141423115

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
75.4920051535263

> <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-methylprop-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-4.496442283481292

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
181.2128

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methacrylyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001011
     RDKit          3D
Methacrylyl-CoA
 93 95  0  0  0  0  0  0  0  0999 V2000
   11.5868   -1.4242   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653   -1.5653    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7835   -3.0099    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8567   -0.5445    1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6525   -1.0577    2.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6009    1.1528    1.5623 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3906    1.8631    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9742    1.4575    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0060    2.0512    0.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6334    1.8171    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2593    1.0876    1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6533    2.4298   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    2.1275   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140    0.7331   -0.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    0.2475   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    1.1373    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -1.2002   -0.1024 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4158   -1.9523   -0.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -1.5892   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -1.1941   -2.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049   -3.1112   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -1.0003   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -1.3942   -1.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -0.6786   -0.4131 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2758    0.0601    0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -1.9546   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.3940   -1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    1.6736   -0.6348 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3208    2.9306   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517    1.4274    1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813    1.7987   -1.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5558    2.0781   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9840    2.1784   -0.6137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2648    0.9566   -1.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3126    0.3704   -0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1779   -1.0595   -0.3635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2010   -1.7107    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4022   -3.0386    0.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5320   -3.2623   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2001   -4.4374   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7032   -5.6972   -0.3718 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3382   -4.3266   -1.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7945   -3.1129   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1360   -1.9889   -1.5359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9946   -2.0376   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5603    1.0905    0.7510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8812    1.1446    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    2.4376    0.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8780    3.4186    0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8899    4.6961    1.2620 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2141    5.9333    0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1883    4.2302    2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5154    5.0948    1.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149   -0.4968   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2820   -2.3102   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1600   -3.7090    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6096   -3.2246    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689   -3.1208    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466    1.6595   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4275    3.0184    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914    0.3775    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8452    1.8629    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289    2.6503   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945    2.0564   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    3.5259   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    2.5499    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858    2.6326   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222   -0.0097   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -1.4799    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -2.0785   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665   -1.7004   -2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -1.5807   -2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -0.1067   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -3.4526   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -3.5316   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -3.4403    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    0.1045   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -1.3632    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -1.8883   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    0.7608    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4927    1.1935    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2667    2.9901    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9380    2.9948   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2315    0.5366   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390   -1.2785    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3536   -6.4784   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6882   -5.8401   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7142   -3.0862   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0130    0.5406    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4546    1.6589    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3875    2.7397    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3440    4.7170    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5748    5.9366    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  3 56  1  0
  3 57  1  0
  3 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 17 69  1  1
 18 70  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 26 79  1  0
 30 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  6
 35 84  1  6
 37 85  1  0
 41 86  1  0
 41 87  1  0
 43 88  1  0
 46 89  1  1
 47 90  1  0
 48 91  1  1
 52 92  1  0
 53 93  1  0
M  END

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      48.771  -5.526   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      47.525  -4.621   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      48.295  -6.990   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      46.279  -5.526   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      46.755  -6.990   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      49.200  -8.236   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      36.179 -13.069   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.565 -13.839   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      34.845 -13.839   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      33.511 -13.069   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      32.178 -13.839   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      34.898 -10.759   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.511 -11.529   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      34.898  -9.219   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      32.231  -9.219   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      33.564  -8.449   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.231  -6.909   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.128  -4.805   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.898  -6.139   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.668  -4.805   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.564  -6.909   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      32.230  -6.139   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      37.565  -6.139   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      40.645  -6.139   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      43.725  -6.139   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      39.105  -4.599   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      39.105  -7.679   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      42.185  -4.599   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      42.185  -7.679   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      39.105  -6.139   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      42.185  -6.139   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      44.814  -5.050   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      45.849  -8.236   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      44.309  -9.776   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      47.389  -9.776   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      45.849  -9.776   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      45.849 -11.316   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      50.235  -5.050   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      51.380  -6.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      50.862  -3.643   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      52.713  -5.310   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      51.380  -7.620   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      52.393  -3.804   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      54.047  -6.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      52.714  -8.390   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      54.047  -7.620   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      55.381  -5.310   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      38.899 -13.069   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      40.233 -15.379   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      40.233 -13.839   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      41.566 -11.529   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      41.566 -13.069   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      42.900 -13.839   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    HMDB0001011
HETATM    1  C1  UNL     1      11.587  -1.424  -0.390  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.365  -1.565   0.642  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.783  -3.010   0.927  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.857  -0.544   1.520  1.00  0.00           C  
HETATM    5  O1  UNL     1      13.652  -1.058   2.464  1.00  0.00           O  
HETATM    6  S1  UNL     1      12.601   1.153   1.562  1.00  0.00           S  
HETATM    7  C5  UNL     1      11.391   1.863   0.525  1.00  0.00           C  
HETATM    8  C6  UNL     1       9.974   1.458   0.935  1.00  0.00           C  
HETATM    9  N1  UNL     1       9.006   2.051   0.049  1.00  0.00           N  
HETATM   10  C7  UNL     1       7.633   1.817   0.241  1.00  0.00           C  
HETATM   11  O2  UNL     1       7.259   1.088   1.187  1.00  0.00           O  
HETATM   12  C8  UNL     1       6.653   2.430  -0.669  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.231   2.128  -0.339  1.00  0.00           C  
HETATM   14  N2  UNL     1       4.914   0.733  -0.366  1.00  0.00           N  
HETATM   15  C10 UNL     1       3.587   0.247  -0.069  1.00  0.00           C  
HETATM   16  O3  UNL     1       2.747   1.137   0.211  1.00  0.00           O  
HETATM   17  C11 UNL     1       3.278  -1.200  -0.102  1.00  0.00           C  
HETATM   18  O4  UNL     1       4.416  -1.952  -0.418  1.00  0.00           O  
HETATM   19  C12 UNL     1       2.094  -1.589  -0.910  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.215  -1.194  -2.367  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.005  -3.111  -0.874  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.843  -1.000  -0.350  1.00  0.00           C  
HETATM   23  O5  UNL     1      -0.277  -1.394  -1.132  1.00  0.00           O  
HETATM   24  P1  UNL     1      -1.633  -0.679  -0.413  1.00  0.00           P  
HETATM   25  O6  UNL     1      -1.276   0.060   0.853  1.00  0.00           O  
HETATM   26  O7  UNL     1      -2.717  -1.955  -0.074  1.00  0.00           O  
HETATM   27  O8  UNL     1      -2.362   0.394  -1.482  1.00  0.00           O  
HETATM   28  P2  UNL     1      -3.097   1.674  -0.635  1.00  0.00           P  
HETATM   29  O9  UNL     1      -2.321   2.931  -1.030  1.00  0.00           O  
HETATM   30  O10 UNL     1      -2.952   1.427   1.014  1.00  0.00           O  
HETATM   31  O11 UNL     1      -4.681   1.799  -1.147  1.00  0.00           O  
HETATM   32  C16 UNL     1      -5.556   2.078  -0.071  1.00  0.00           C  
HETATM   33  C17 UNL     1      -6.984   2.178  -0.614  1.00  0.00           C  
HETATM   34  O12 UNL     1      -7.265   0.957  -1.189  1.00  0.00           O  
HETATM   35  C18 UNL     1      -8.313   0.370  -0.549  1.00  0.00           C  
HETATM   36  N3  UNL     1      -8.178  -1.059  -0.363  1.00  0.00           N  
HETATM   37  C19 UNL     1      -7.201  -1.711   0.299  1.00  0.00           C  
HETATM   38  N4  UNL     1      -7.402  -3.039   0.265  1.00  0.00           N  
HETATM   39  C20 UNL     1      -8.532  -3.262  -0.433  1.00  0.00           C  
HETATM   40  C21 UNL     1      -9.200  -4.437  -0.773  1.00  0.00           C  
HETATM   41  N5  UNL     1      -8.703  -5.697  -0.372  1.00  0.00           N  
HETATM   42  N6  UNL     1     -10.338  -4.327  -1.500  1.00  0.00           N  
HETATM   43  C22 UNL     1     -10.794  -3.113  -1.873  1.00  0.00           C  
HETATM   44  N7  UNL     1     -10.136  -1.989  -1.536  1.00  0.00           N  
HETATM   45  C23 UNL     1      -8.995  -2.038  -0.811  1.00  0.00           C  
HETATM   46  C24 UNL     1      -8.560   1.091   0.751  1.00  0.00           C  
HETATM   47  O13 UNL     1      -9.881   1.145   1.115  1.00  0.00           O  
HETATM   48  C25 UNL     1      -7.948   2.438   0.482  1.00  0.00           C  
HETATM   49  O14 UNL     1      -8.878   3.419   0.218  1.00  0.00           O  
HETATM   50  P3  UNL     1      -8.890   4.696   1.262  1.00  0.00           P  
HETATM   51  O15 UNL     1      -8.214   5.933   0.763  1.00  0.00           O  
HETATM   52  O16 UNL     1      -8.188   4.230   2.743  1.00  0.00           O  
HETATM   53  O17 UNL     1     -10.515   5.095   1.616  1.00  0.00           O  
HETATM   54  H1  UNL     1      11.215  -0.497  -0.714  1.00  0.00           H  
HETATM   55  H2  UNL     1      11.282  -2.310  -0.978  1.00  0.00           H  
HETATM   56  H3  UNL     1      12.160  -3.709   0.342  1.00  0.00           H  
HETATM   57  H4  UNL     1      12.610  -3.225   2.000  1.00  0.00           H  
HETATM   58  H5  UNL     1      13.869  -3.121   0.736  1.00  0.00           H  
HETATM   59  H6  UNL     1      11.547   1.660  -0.547  1.00  0.00           H  
HETATM   60  H7  UNL     1      11.427   3.018   0.570  1.00  0.00           H  
HETATM   61  H8  UNL     1       9.891   0.377   1.032  1.00  0.00           H  
HETATM   62  H9  UNL     1       9.845   1.863   1.987  1.00  0.00           H  
HETATM   63  H10 UNL     1       9.329   2.650  -0.726  1.00  0.00           H  
HETATM   64  H11 UNL     1       6.895   2.056  -1.708  1.00  0.00           H  
HETATM   65  H12 UNL     1       6.825   3.526  -0.728  1.00  0.00           H  
HETATM   66  H13 UNL     1       4.994   2.550   0.661  1.00  0.00           H  
HETATM   67  H14 UNL     1       4.586   2.633  -1.089  1.00  0.00           H  
HETATM   68  H15 UNL     1       5.622  -0.010  -0.600  1.00  0.00           H  
HETATM   69  H16 UNL     1       3.043  -1.480   0.967  1.00  0.00           H  
HETATM   70  H17 UNL     1       4.519  -2.078  -1.392  1.00  0.00           H  
HETATM   71  H18 UNL     1       1.367  -1.700  -2.897  1.00  0.00           H  
HETATM   72  H19 UNL     1       3.132  -1.581  -2.847  1.00  0.00           H  
HETATM   73  H20 UNL     1       2.060  -0.107  -2.519  1.00  0.00           H  
HETATM   74  H21 UNL     1       1.126  -3.453  -1.459  1.00  0.00           H  
HETATM   75  H22 UNL     1       2.903  -3.532  -1.344  1.00  0.00           H  
HETATM   76  H23 UNL     1       1.985  -3.440   0.182  1.00  0.00           H  
HETATM   77  H24 UNL     1       0.833   0.104  -0.423  1.00  0.00           H  
HETATM   78  H25 UNL     1       0.725  -1.363   0.705  1.00  0.00           H  
HETATM   79  H26 UNL     1      -3.490  -1.888  -0.685  1.00  0.00           H  
HETATM   80  H27 UNL     1      -3.605   0.761   1.335  1.00  0.00           H  
HETATM   81  H28 UNL     1      -5.493   1.193   0.595  1.00  0.00           H  
HETATM   82  H29 UNL     1      -5.267   2.990   0.465  1.00  0.00           H  
HETATM   83  H30 UNL     1      -6.938   2.995  -1.380  1.00  0.00           H  
HETATM   84  H31 UNL     1      -9.231   0.537  -1.185  1.00  0.00           H  
HETATM   85  H32 UNL     1      -6.339  -1.279   0.814  1.00  0.00           H  
HETATM   86  H33 UNL     1      -9.354  -6.478  -0.201  1.00  0.00           H  
HETATM   87  H34 UNL     1      -7.688  -5.840  -0.248  1.00  0.00           H  
HETATM   88  H35 UNL     1     -11.714  -3.086  -2.457  1.00  0.00           H  
HETATM   89  H36 UNL     1      -8.013   0.541   1.544  1.00  0.00           H  
HETATM   90  H37 UNL     1     -10.455   1.659   0.500  1.00  0.00           H  
HETATM   91  H38 UNL     1      -7.387   2.740   1.390  1.00  0.00           H  
HETATM   92  H39 UNL     1      -7.344   4.717   2.910  1.00  0.00           H  
HETATM   93  H40 UNL     1     -10.575   5.937   2.133  1.00  0.00           H  
CONECT    1    2    2   54   55
CONECT    2    3    4
CONECT    3   56   57   58
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   63
CONECT   10   11   11   12
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68
CONECT   15   16   16   17
CONECT   17   18   19   69
CONECT   18   70
CONECT   19   20   21   22
CONECT   20   71   72   73
CONECT   21   74   75   76
CONECT   22   23   77   78
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   79
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   80
CONECT   31   32
CONECT   32   33   81   82
CONECT   33   34   48   83
CONECT   34   35
CONECT   35   36   46   84
CONECT   36   37   45
CONECT   37   38   38   85
CONECT   38   39
CONECT   39   40   40   45
CONECT   40   41   42
CONECT   41   86   87
CONECT   42   43   43
CONECT   43   44   88
CONECT   44   45   45
CONECT   46   47   48   89
CONECT   47   90
CONECT   48   49   91
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52   92
CONECT   53   93
END

HMDB0001011
     RDKit          3D
Methacrylyl-CoA
 93 95  0  0  0  0  0  0  0  0999 V2000
   11.5868   -1.4242   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653   -1.5653    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7835   -3.0099    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8567   -0.5445    1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6525   -1.0577    2.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6009    1.1528    1.5623 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3906    1.8631    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9742    1.4575    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0060    2.0512    0.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6334    1.8171    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2593    1.0876    1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6533    2.4298   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    2.1275   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140    0.7331   -0.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    0.2475   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    1.1373    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -1.2002   -0.1024 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4158   -1.9523   -0.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -1.5892   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -1.1941   -2.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049   -3.1112   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -1.0003   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -1.3942   -1.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -0.6786   -0.4131 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2758    0.0601    0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -1.9546   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.3940   -1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    1.6736   -0.6348 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3208    2.9306   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517    1.4274    1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813    1.7987   -1.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5558    2.0781   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9840    2.1784   -0.6137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2648    0.9566   -1.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3126    0.3704   -0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1779   -1.0595   -0.3635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2010   -1.7107    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4022   -3.0386    0.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5320   -3.2623   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2001   -4.4374   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7032   -5.6972   -0.3718 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3382   -4.3266   -1.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7945   -3.1129   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1360   -1.9889   -1.5359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9946   -2.0376   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5603    1.0905    0.7510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8812    1.1446    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    2.4376    0.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8780    3.4186    0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8899    4.6961    1.2620 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2141    5.9333    0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1883    4.2302    2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5154    5.0948    1.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149   -0.4968   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2820   -2.3102   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1600   -3.7090    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6096   -3.2246    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689   -3.1208    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466    1.6595   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4275    3.0184    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914    0.3775    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8452    1.8629    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289    2.6503   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945    2.0564   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    3.5259   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    2.5499    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858    2.6326   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222   -0.0097   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -1.4799    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -2.0785   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665   -1.7004   -2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -1.5807   -2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -0.1067   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -3.4526   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -3.5316   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -3.4403    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    0.1045   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -1.3632    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -1.8883   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    0.7608    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4927    1.1935    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2667    2.9901    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9380    2.9948   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2315    0.5366   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390   -1.2785    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3536   -6.4784   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6882   -5.8401   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7142   -3.0862   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0130    0.5406    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4546    1.6589    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3875    2.7397    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3440    4.7170    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5748    5.9366    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  3 56  1  0
  3 57  1  0
  3 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 17 69  1  1
 18 70  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 26 79  1  0
 30 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  6
 35 84  1  6
 37 85  1  0
 41 86  1  0
 41 87  1  0
 43 88  1  0
 46 89  1  1
 47 90  1  0
 48 91  1  1
 52 92  1  0
 53 93  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Methylprop-2-enoyl-CoA	ChEBI
Methylacrylyl-CoA	ChEBI
S-Methacryloyl-CoA	ChEBI
S-Methacryloyl-coenzyme A	ChEBI
Methacrylyl-CoA	Kegg
coenzyme A, Methacrylyl	MeSH
Methacrylyl-coenzyme A	ChEBI
Methacryloyl-CoA	HMDB
Methacryloyl-coenzyme A	HMDB
Methacrylyl coenzyme A	HMDB
Methylacrylyl-coenzyme A	HMDB

Chemical Formula

C₂₅H₄₀N₇O₁₇P₃S

Average Molecular Weight

835.608

Monoisotopic Molecular Weight

835.141423115

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-methylprop-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

methacrylyl-coa

CAS Registry Number

6008-91-9

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/C25H40N7O17P3S/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/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(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

NPALUEYCDZWBOV-NDZSKPAWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxoanionic compounds

Sub Class

Organic pyrophosphates

Direct Parent

Organic pyrophosphates

Alternative Parents

Substituents

Organic pyrophosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Adverse health effect

Genetic disorder

Nontypified gene mutations

Organic acidemia

3-hydroxy-3-methylglutaryl-coa lyase deficiency
3-hydroxyisobutyric aciduria
Beta-ketothiolase deficiency

Isovaleric acidemia (PMID: 2000815 , PMID: 9368807 , PMID: 14608088 , +33

Source	Link
Pubmed	PMID: 2000815
Pubmed	PMID: 9368807
Pubmed	PMID: 14608088
Pubmed	PMID: 8412012
Pubmed	PMID: 21359215
Pubmed	PMID: 24740205
Pubmed	PMID: 18953024
Pubmed	PMID: 32966057
Pubmed	PMID: 20671299
Pubmed	PMID: 27329611
Pubmed	PMID: 27329611
Pubmed	PMID: 1246461
Pubmed	PMID: 1246461
Pubmed	PMID: 24023812
Pubmed	PMID: 11978597
Pubmed	PMID: 17069347
Pubmed	PMID: 17313719
Pubmed	PMID: 21185973
Pubmed	PMID: 18633173
Pubmed	PMID: 27355821
Pubmed	PMID: 10022638
Pubmed	PMID: 18203893
Pubmed	PMID: 24801555
Pubmed	PMID: 11593343
Pubmed	PMID: 10197568
Pubmed	PMID: 7609451
Pubmed	PMID: 12837870
Pubmed	PMID: 12837870
Pubmed	PMID: 25004141
Pubmed	PMID: 20143319
Pubmed	PMID: 14634727
Pubmed	PMID: 2361977
Pubmed	PMID: 18953024
Pubmed	PMID: 24789758
Pubmed	PMID: 22007635
Pubmed	PMID: 22061338

)

Maple syrup urine disease (PMID: 24023812 , PMID: 6321058 , PMID: 20971021 , +59

Source	Link
Pubmed	PMID: 24023812
Pubmed	PMID: 6321058
Pubmed	PMID: 20971021
Pubmed	PMID: 20573794
Pubmed	PMID: 23657156
Pubmed	PMID: 22800120
Pubmed	PMID: 21389975
Pubmed	PMID: 27012787
Pubmed	PMID: 9625050
Pubmed	PMID: 15740018
Pubmed	PMID: 12663291
Pubmed	PMID: 2702744
Pubmed	PMID: 16939360
Pubmed	PMID: 17474139
Pubmed	PMID: 15992788
Pubmed	PMID: 22827565
Pubmed	PMID: 22148915
Pubmed	PMID: 21388201
Pubmed	PMID: 22932811
Pubmed	PMID: 19551947
Pubmed	PMID: 31775291
Pubmed	PMID: 2026685
Pubmed	PMID: 4434100
Pubmed	PMID: 28853722
Pubmed	PMID: 19033659
Pubmed	PMID: 23430553
Pubmed	PMID: 3168222
Pubmed	PMID: 19468821
Pubmed	PMID: 31506554
Pubmed	PMID: 19309105
Pubmed	PMID: 17022649
Pubmed	PMID: 25733631
Pubmed	PMID: 32966057
Pubmed	PMID: 25536744
Pubmed	PMID: 15651030
Pubmed	PMID: 24909877
Pubmed	PMID: 6422161
Pubmed	PMID: 10102904
Pubmed	PMID: 21736852
Pubmed	PMID: 17349089
Pubmed	PMID: 16601883
Pubmed	PMID: 9246418
Pubmed	PMID: 25012580
Pubmed	PMID: 25213569
Pubmed	PMID: 5727921
Pubmed	PMID: 5472370
Pubmed	PMID: 30830347
Pubmed	PMID: 18088602
Pubmed	PMID: 22956686
Pubmed	PMID: 27294788
Pubmed	PMID: 18088602
Pubmed	PMID: 19217890
Pubmed	PMID: 9732980
Pubmed	PMID: 18004736
Pubmed	PMID: 11052553
Pubmed	PMID: 15899597
Pubmed	PMID: 5018656
Pubmed	PMID: 21505807
Pubmed	PMID: 25754623
Pubmed	PMID: 6422161
Pubmed	PMID: 23430924
Pubmed	PMID: 10508118

)

Propionic acidemia (PMID: 24023812 , PMID: 6321058 , PMID: 20971021 , +65

Source	Link
Pubmed	PMID: 24023812
Pubmed	PMID: 6321058
Pubmed	PMID: 20971021
Pubmed	PMID: 20573794
Pubmed	PMID: 23657156
Pubmed	PMID: 22800120
Pubmed	PMID: 21389975
Pubmed	PMID: 27012787
Pubmed	PMID: 9625050
Pubmed	PMID: 15740018
Pubmed	PMID: 12663291
Pubmed	PMID: 2702744
Pubmed	PMID: 16939360
Pubmed	PMID: 17474139
Pubmed	PMID: 15992788
Pubmed	PMID: 22827565
Pubmed	PMID: 22148915
Pubmed	PMID: 21388201
Pubmed	PMID: 22932811
Pubmed	PMID: 19551947
Pubmed	PMID: 31775291
Pubmed	PMID: 2026685
Pubmed	PMID: 4434100
Pubmed	PMID: 28853722
Pubmed	PMID: 19033659
Pubmed	PMID: 23430553
Pubmed	PMID: 3168222
Pubmed	PMID: 19468821
Pubmed	PMID: 31506554
Pubmed	PMID: 17022649
Pubmed	PMID: 25733631
Pubmed	PMID: 32966057
Pubmed	PMID: 19309105
Pubmed	PMID: 25536744
Pubmed	PMID: 23062437
Pubmed	PMID: 21704015
Pubmed	PMID: 28853722
Pubmed	PMID: 23705938
Pubmed	PMID: 15651030
Pubmed	PMID: 24909877
Pubmed	PMID: 2226555
Pubmed	PMID: 6616873
Pubmed	PMID: 10102904
Pubmed	PMID: 21736852
Pubmed	PMID: 17349089
Pubmed	PMID: 16601883
Pubmed	PMID: 9246418
Pubmed	PMID: 9667231
Pubmed	PMID: 21841779
Pubmed	PMID: 9439441
Pubmed	PMID: 11067816
Pubmed	PMID: 16139832
Pubmed	PMID: 25012580
Pubmed	PMID: 25213569
Pubmed	PMID: 5727921
Pubmed	PMID: 5472370
Pubmed	PMID: 30830347
Pubmed	PMID: 28028301
Pubmed	PMID: 9187477
Pubmed	PMID: 26910390
Pubmed	PMID: 7131143
Pubmed	PMID: 19217890
Pubmed	PMID: 9732980
Pubmed	PMID: 8087979
Pubmed	PMID: 23269817
Pubmed	PMID: 15899597
Pubmed	PMID: 11052553
Pubmed	PMID: 18004736

)

Inborn errors of metabolism

3-methylglutaconic aciduria type i
Methylmalonate semialdehyde dehydrogenase deficiency (PMID: 3939535 , PMID: 3939535 )

Disposition

Biological location

Cellular substructure

Extracellular

Green lentil

Other pulses

Peas

Lentils

Lentils

Onion-family vegetables

Herb and spice mixtures

Curry powder

Cereals and cereal products

Cereals

Cereal products

Doughs

Sourdough

Leavened breads

Flat breads

Other breads

Potato bread

Sweet breads

Raisin bread

Teas

Herbal tea

Herbal teas

Taco shell
Tostada shell

Horse

Lagomorphs

Ovis

Sheep (Mutton, Lamb)

Caprae

Domestic goat

Coffee and coffee products

Coffee

Soy

Soy products

Soy bean

Baking goods

Wrappers

Wonton wrapper

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

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.11 g/L	ALOGPS
logP	-0.38	ALOGPS
logP	-4.5	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	181.21 m³·mol⁻¹	ChemAxon
Polarizability	75.49 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
DeepCCS	[M+H]+	203.142	30932474
DeepCCS	[M-H]-	201.421	30932474
DeepCCS	[M-2H]-	235.931	30932474
DeepCCS	[M+Na]+	210.646	30932474
AllCCS	[M+H]+	255.2	32859911
AllCCS	[M+H-H2O]+	255.5	32859911
AllCCS	[M+NH4]+	254.8	32859911
AllCCS	[M+Na]+	254.7	32859911
AllCCS	[M-H]-	251.6	32859911
AllCCS	[M+Na-2H]-	255.8	32859911
AllCCS	[M+HCOO]-	260.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methacrylyl-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	5885.2	Standard polar	33892256
Methacrylyl-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	4214.9	Standard non polar	33892256
Methacrylyl-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	6401.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methacrylyl-CoA 10V, Positive-QTOF	splash10-00ku-1931000110-3ec874f422a6e3deb972	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methacrylyl-CoA 20V, Positive-QTOF	splash10-000l-0911000000-741f1218f925e5ac21ed	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methacrylyl-CoA 40V, Positive-QTOF	splash10-000l-1910000000-02b32ee7376cf877ba6a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methacrylyl-CoA 10V, Negative-QTOF	splash10-001i-4930131050-e2a07b8d447657cef398	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methacrylyl-CoA 20V, Negative-QTOF	splash10-001i-2910100000-9d1df21ddd9d65299e9a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methacrylyl-CoA 40V, Negative-QTOF	splash10-057i-6900100000-8cd28b7e4a514a851a94	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methacrylyl-CoA 10V, Negative-QTOF	splash10-001i-0000000090-7a85e57d7573f7a9c2c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methacrylyl-CoA 20V, Negative-QTOF	splash10-0ue9-5900202230-1ae694cce25cc8dee287	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methacrylyl-CoA 40V, Negative-QTOF	splash10-004r-9103405700-c2168cafeef4233b13a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methacrylyl-CoA 10V, Positive-QTOF	splash10-000i-0000000090-0cd9abe4da4775563e23	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methacrylyl-CoA 20V, Positive-QTOF	splash10-000i-2900004340-1e701457f28649ac845e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methacrylyl-CoA 40V, Positive-QTOF	splash10-004i-1039000000-48c4ff5bfb8bde96815f	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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
Beta-Ketothiolase Deficiency		Not Available
2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency		Not Available
Propionic Acidemia		Not Available
3-Hydroxy-3-Methylglutaryl-CoA Lyase 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

DB01675

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030999

KNApSAcK ID

Not Available

Chemspider ID

144985

KEGG Compound ID

C03460

BioCyc ID

METHACRYLYL-COA

BiGG ID

Not Available

Wikipedia Link

Methacrylyl-CoA

METLIN ID

Not Available

PubChem Compound

165390

PDB ID

Not Available

ChEBI ID

27754

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Hawes, John W.; Harper, Edwin T. Synthesis of methacrylyl-CoA and (R)- and (S)-3-hydroxyisobutyryl-CoA. Methods in Enzymology (2

Material Safety Data Sheet (MSDS)

Not Available

General References

Shimomura Y, Honda T, Goto H, Nonami T, Kurokawa T, Nagasaki M, Murakami T: Effects of liver failure on the enzymes in the branched-chain amino acid catabolic pathway. Biochem Biophys Res Commun. 2004 Jan 9;313(2):381-5. [PubMed:14684172 ]
Lehnert W, Sass JO: Glutaconyl-CoA is the main toxic agent in glutaryl-CoA dehydrogenase deficiency (glutaric aciduria type I). Med Hypotheses. 2005;65(2):330-3. [PubMed:15922108 ]
Taniguchi K, Nonami T, Nakao A, Harada A, Kurokawa T, Sugiyama S, Fujitsuka N, Shimomura Y, Hutson SM, Harris RA, Takagi H: The valine catabolic pathway in human liver: effect of cirrhosis on enzyme activities. Hepatology. 1996 Dec;24(6):1395-8. [PubMed:8938168 ]

Enzymes

Enzyme Details

1. 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

2. 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

3. Peroxisomal bifunctional enzyme

General function:: Involved in oxidoreductase activity
Specific function:: Not Available
Gene Name:: EHHADH
Uniprot ID:: Q08426
Molecular weight:: 69153.26

Reactions

Methacrylyl-CoA + Water → (S)-3-Hydroxyisobutyryl-CoA	details

Enzyme Details

4. Enoyl-CoA hydratase, mitochondrial

General function:: Involved in catalytic activity
Specific function:: Straight-chain enoyl-CoA thioesters from C4 up to at least C16 are processed, although with decreasing catalytic rate.
Gene Name:: ECHS1
Uniprot ID:: P30084
Molecular weight:: 31387.085

Reactions

Methacrylyl-CoA + Water → (S)-3-Hydroxyisobutyryl-CoA	details

Enzyme Details

5. Trifunctional enzyme subunit alpha, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Bifunctional subunit.
Gene Name:: HADHA
Uniprot ID:: P40939
Molecular weight:: 82998.97

Reactions

Methacrylyl-CoA + Water → (S)-3-Hydroxyisobutyryl-CoA	details

Enzyme Details

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

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Has greatest activity toward short branched chain acyl-CoA derivative such as (s)-2-methylbutyryl-CoA, isobutyryl-CoA, and 2-methylhexanoyl-CoA as well as toward short straight chain acyl-CoAs such as butyryl-CoA and hexanoyl-CoA. Can use valproyl-CoA as substrate and may play a role in controlling the metabolic flux of valproic acid in the development of toxicity of this agent.
Gene Name:: ACADSB
Uniprot ID:: P45954
Molecular weight:: 47485.035

Reactions

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

Enzyme Details

7. Isobutyryl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Has very high activity toward isobutyryl-CoA. Is an isobutyryl-CoA dehydrogenase that functions in valine catabolism. Plays a role in transcriptional coactivation within the ARC complex.
Gene Name:: ACAD8
Uniprot ID:: Q9UKU7
Molecular weight:: 45069.39

Reactions

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

Showing metabocard for Methacrylyl-CoA (HMDB0001011)

MOL for HMDB0001011 (Methacrylyl-CoA)

3D MOL for HMDB0001011 (Methacrylyl-CoA)

3D SDF for HMDB0001011 (Methacrylyl-CoA)

3D-SDF for HMDB0001011 (Methacrylyl-CoA)

PDB for HMDB0001011 (Methacrylyl-CoA)

3D PDB for HMDB0001011 (Methacrylyl-CoA)

SMILES for HMDB0001011 (Methacrylyl-CoA)

INCHI for HMDB0001011 (Methacrylyl-CoA)

Structure for HMDB0001011 (Methacrylyl-CoA)

3D Structure for HMDB0001011 (Methacrylyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

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