NP-MRD: Showing NP-Card for Adipoyl-CoA (NP0087123)

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Record Information

Version

2.0

Created at

2022-05-11 16:40:45 UTC

Updated at

2022-05-11 16:40:45 UTC

NP-MRD ID

NP0087123

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Adipoyl-CoA

Description

Adipoyl-CoA, also known as adipyl-CoA, belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. Thus, adipoyl-CoA is considered to be a fatty ester lipid molecule. Adipoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Adipoyl-CoA exists in all living organisms, ranging from bacteria to humans. Adipoyl-CoA was first documented in 2005 (PMID: 16141203). An alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of adipic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219512D          

 57 59  0  0  1  0            999 V2000
   23.1728  -12.1297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8956  -11.7984    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.4700  -12.8211    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8913  -12.6743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.3788  -14.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3425  -12.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850  -13.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8016  -13.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4487  -11.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2834  -11.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1382  -12.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5077  -12.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6445  -13.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9537  -13.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9038  -14.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9862  -12.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2282  -11.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5544  -13.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4024  -11.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2452  -11.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0108  -13.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1901  -12.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3522  -10.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375  -15.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375  -16.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423  -15.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278  -16.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423  -17.6286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2404  -13.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0831  -12.7603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960  -13.1955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1100  -13.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3802  -13.4519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5937  -14.5305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0485  -12.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568  -15.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8189  -15.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568  -16.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0658  -12.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8189  -13.2011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3127  -12.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423  -16.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4027  -12.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7289  -13.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278  -15.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4872  -12.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9086  -12.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6617  -12.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3300  -12.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7514  -12.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5045  -12.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3473  -12.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0156  -11.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5942  -11.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7687  -12.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9259  -12.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4370  -11.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  1 56  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
 31  6  1  6  0  0  0
 32  7  1  6  0  0  0
  8 35  1  0  0  0  0
 13 41  1  0  0  0  0
 40 15  1  6  0  0  0
 19 46  2  0  0  0  0
 20 49  2  0  0  0  0
 21 56  2  0  0  0  0
 22 57  1  0  0  0  0
 23 57  2  0  0  0  0
 34 24  1  1  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 37  2  0  0  0  0
 25 38  1  0  0  0  0
 26 36  1  0  0  0  0
 26 45  2  0  0  0  0
 27 42  2  0  0  0  0
 27 45  1  0  0  0  0
 28 42  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  1  0  0  0
 36 38  2  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 40 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END

     RDKit          3D

101103  0  0  0  0  0  0  0  0999 V2000
    1.1385   -2.2705    2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -1.9114    1.9777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9052   -3.2133    1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -1.0859    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -1.7828   -0.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -0.8111   -1.5622 P   0  0  1  0  0  5  0  0  0  0  0  0
    1.8260   -1.6359   -2.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -0.3014   -2.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    0.5527   -1.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.1177   -0.5392 P   0  0  2  0  0  5  0  0  0  0  0  0
    3.5431   -1.3871   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    0.8697    0.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364    0.6186   -1.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    1.4062   -0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    1.7943   -1.8620 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6809    2.5588   -1.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    2.0460   -1.3946 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8456    2.3013   -0.3098 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5630    3.4288   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2985    3.3830    0.9645 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0940    2.2146    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    1.6509    2.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5148    2.3897    3.4883 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1808    0.4202    3.0612 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2888   -0.2414    2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0091   -1.0589    2.9630 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7844    0.5771    2.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141    0.8380    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7598    0.5803   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4910    1.3570    0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2436   -0.0031   -1.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5942    0.3173   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8975   -0.4413   -3.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4951   -0.0973   -3.6866 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8489   -0.6907   -2.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9941   -0.4915   -3.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8222    0.7195    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2367    2.4140   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5276    4.2607   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9209   -1.0990    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5120    0.4068   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6687    0.4895   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1572   -1.0683   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1332    1.5438    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9124    1.0780    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3070   -0.3782    3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  8  1  0
  6  7  2  0
  6  9  1  0
 10  9  1  6
 10 12  1  0
 10 11  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 28  1  0
 28 29  1  0
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 52 95  1  0
 52 96  1  0
 53 97  1  0
 53 98  1  0
 54 99  1  0
 54100  1  0
 57101  1  0
M  END


  Mrv0541 02231219512D          

 57 59  0  0  1  0            999 V2000
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    9.3425  -12.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850  -13.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8016  -13.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4487  -11.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2834  -11.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1382  -12.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5077  -12.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6445  -13.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9537  -13.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4024  -11.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2452  -11.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1901  -12.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3522  -10.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3375  -16.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423  -15.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8423  -17.6286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2404  -13.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0831  -12.7603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960  -13.1955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1100  -13.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3802  -13.4519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5937  -14.5305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0485  -12.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568  -15.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8189  -15.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568  -16.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0658  -12.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8189  -13.2011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3127  -12.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423  -16.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4027  -12.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7289  -13.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278  -15.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4872  -12.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9086  -12.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6617  -12.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3300  -12.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7514  -12.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5045  -12.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3473  -12.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0156  -11.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5942  -11.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7687  -12.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9259  -12.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4370  -11.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  1 56  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
 31  6  1  6  0  0  0
 32  7  1  6  0  0  0
  8 35  1  0  0  0  0
 13 41  1  0  0  0  0
 40 15  1  6  0  0  0
 19 46  2  0  0  0  0
 20 49  2  0  0  0  0
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 22 57  1  0  0  0  0
 23 57  2  0  0  0  0
 34 24  1  1  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 37  2  0  0  0  0
 25 38  1  0  0  0  0
 26 36  1  0  0  0  0
 26 45  2  0  0  0  0
 27 42  2  0  0  0  0
 27 45  1  0  0  0  0
 28 42  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  1  0  0  0
 36 38  2  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 40 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087123

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22+,26-/m1/s1

> <INCHI_KEY>
SPNAEHGLBRRCGL-BIEWRJSYSA-N

> <FORMULA>
C27H44N7O19P3S

> <MOLECULAR_WEIGHT>
895.66

> <EXACT_MASS>
895.162552487

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
79.82979651222611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-6-oxohexanoic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-6.26286725522497

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8319299994222167

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8250894507321336

> <JCHEM_PKA_STRONGEST_BASIC>
5.018242050707938

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
192.3033000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Adipyl-CoA

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      43.256 -22.642   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      18.472 -22.024   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      23.277 -23.933   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      25.930 -23.659   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      19.374 -26.650   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      17.439 -23.166   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      15.465 -25.873   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      22.030 -24.836   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      19.504 -20.881   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      17.329 -20.991   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      24.525 -23.030   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      19.614 -23.056   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      27.336 -24.287   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      24.180 -25.180   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      31.554 -26.174   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      22.374 -22.685   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      26.559 -22.253   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      25.302 -25.064   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      32.484 -22.207   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      37.791 -21.659   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      44.820 -24.803   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      52.622 -22.448   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      51.057 -20.287   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      17.430 -28.587   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      17.430 -31.066   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      14.639 -28.287   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      13.305 -30.597   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      14.639 -32.907   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      34.049 -24.368   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      39.355 -23.819   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      17.913 -24.632   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.005 -25.876   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.376 -25.110   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.908 -27.124   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.624 -24.207   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.973 -29.057   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.329 -29.827   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.973 -30.597   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.989 -24.013   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.395 -24.642   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.584 -23.384   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.639 -31.367   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.618 -22.607   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.361 -25.419   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.305 -29.057   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.643 -23.739   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      35.296 -23.465   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.702 -24.094   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      37.949 -23.191   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      40.603 -22.916   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      42.008 -23.545   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      47.315 -22.997   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      48.562 -22.093   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      45.909 -22.368   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      49.968 -22.723   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      44.662 -23.271   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      51.216 -21.819   0.000  0.00  0.00           C+0
CONECT    1   51   56                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   16                                             
CONECT    4   11   13   17   18                                             
CONECT    5   33   34                                                       
CONECT    6    2   31                                                       
CONECT    7   32                                                            
CONECT    8    3   35                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   41                                                       
CONECT   14    3                                                            
CONECT   15   40                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   46                                                            
CONECT   20   49                                                            
CONECT   21   56                                                            
CONECT   22   57                                                            
CONECT   23   57                                                            
CONECT   24   34   36   37                                                  
CONECT   25   37   38                                                       
CONECT   26   36   45                                                       
CONECT   27   42   45                                                       
CONECT   28   42                                                            
CONECT   29   46   47                                                       
CONECT   30   49   50                                                       
CONECT   31    6   32   33                                                  
CONECT   32    7   31   34                                                  
CONECT   33    5   31   35                                                  
CONECT   34    5   24   32                                                  
CONECT   35    8   33                                                       
CONECT   36   24   26   38                                                  
CONECT   37   24   25                                                       
CONECT   38   25   36   42                                                  
CONECT   39   40   41   43   44                                             
CONECT   40   15   39   46                                                  
CONECT   41   13   39                                                       
CONECT   42   27   28   38                                                  
CONECT   43   39                                                            
CONECT   44   39                                                            
CONECT   45   26   27                                                       
CONECT   46   19   29   40                                                  
CONECT   47   29   48                                                       
CONECT   48   47   49                                                       
CONECT   49   20   30   48                                                  
CONECT   50   30   51                                                       
CONECT   51    1   50                                                       
CONECT   52   53   54                                                       
CONECT   53   52   55                                                       
CONECT   54   52   56                                                       
CONECT   55   53   57                                                       
CONECT   56    1   21   54                                                  
CONECT   57   22   23   55                                                  
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Value	Source
5-Carboxypentanoyl-CoA	ChEBI
5-Carboxypentanoyl-coenzyme A	ChEBI
Adipoyl-coenzyme A	ChEBI
Adipyl-CoA	ChEBI
S-(Hydrogen hexanedioate	HMDB
S-(Hydrogen hexanedioate)CoA	HMDB
S-(Hydrogen hexanedioate)coenzyme A	HMDB
S-(Hydrogen hexanedioic acid	HMDB

Chemical Formula

C₂₇H₄₄N₇O₁₉P₃S

Average Mass

895.6600 Da

Monoisotopic Mass

895.16255 Da

IUPAC Name

6-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-6-oxohexanoic acid

Traditional Name

Adipyl-CoA

CAS Registry Number

Not Available

SMILES

CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(O)=O

InChI Identifier

InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22+,26-/m1/s1

InChI Key

SPNAEHGLBRRCGL-BIEWRJSYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated fatty 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
Medium-chain fatty acid
Monoalkyl phosphate
Hydroxy fatty acid
Aminopyrimidine
Thia fatty acid
Fatty acid
Imidolactam
Pyrimidine
Alkyl phosphate
Organic phosphoric acid derivative
N-substituted imidazole
Phosphoric acid ester
Monosaccharide
N-acyl-amine
Fatty amide
Tetrahydrofuran
Heteroaromatic compound
Azole
Imidazole
Amino acid
Carboxamide group
Amino acid or derivatives
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Secondary carboxylic acid amide
Sulfenyl compound
Organoheterocyclic compound
Thiocarboxylic acid or derivatives
Azacycle
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organosulfur compound
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

omega-carboxyacyl-CoA (CHEBI:34528 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-0.35	ALOGPS
logP	-6.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	5.02	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	400.93 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	192.3 m³·mol⁻¹	ChemAxon
Polarizability	79.83 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

External Links

HMDB ID

HMDB0004047

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023290

KNApSAcK ID

Not Available

Chemspider ID

7822306

KEGG Compound ID

C14143

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543333

PDB ID

Not Available

ChEBI ID

34528

Good Scents ID

Not Available

References

General References

Westin MA, Hunt MC, Alexson SE: The identification of a succinyl-CoA thioesterase suggests a novel pathway for succinate production in peroxisomes. J Biol Chem. 2005 Nov 18;280(46):38125-32. doi: 10.1074/jbc.M508479200. Epub 2005 Aug 31. [PubMed:16141203 ]

Showing NP-Card for Adipoyl-CoA (NP0087123)

MOL for NP0087123 (Adipoyl-CoA)

3D MOL for NP0087123 (Adipoyl-CoA)

3D SDF for NP0087123 (Adipoyl-CoA)

3D-SDF for NP0087123 (Adipoyl-CoA)

PDB for NP0087123 (Adipoyl-CoA)

3D PDB for NP0087123 (Adipoyl-CoA)

SMILES for NP0087123 (Adipoyl-CoA)

INCHI for NP0087123 (Adipoyl-CoA)

Structure for NP0087123 (Adipoyl-CoA)

3D Structure for NP0087123 (Adipoyl-CoA)