NP-MRD: Showing NP-Card for Benzoyl-CoA (NP0086922)

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Record Information

Version

2.0

Created at

2022-05-11 16:34:45 UTC

Updated at

2022-05-11 16:34:45 UTC

NP-MRD ID

NP0086922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Benzoyl-CoA

Description

Benzoyl-CoA, also known as benzoyl CoA or S-benzoate, belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Benzoyl-CoA is a strong basic compound (based on its pKa). Benzoyl-CoA exists in all living organisms, ranging from bacteria to humans. This enzyme is responsible in part for the reductive dearomatization of aryl compounds mediated by bacteria under anaerobic conditions. This intermediate is subsequently converted by a benzophenone 3′-hydroxylase, a cytochrome P450 monooxygenase, leading to the formation of 2,3′,4,6-tetrahydroxybenzophenone. Outside of the human body, Benzoyl-CoA has been detected, but not quantified in, several different foods, such as pistachio, mountain yams, chanterelles, kales, and oats. This could make benzoyl-CoA a potential biomarker for the consumption of these foods. Benzoyl-CoA is a substrate of benzoyl-CoA reductase. Benzoyl-CoA is a molecule implied in the activity of the different enzymes 4-hydroxybenzoyl-CoA reductase, benzoyl-CoA reductase, benzoyl-CoA 3-monooxygenase, benzoate-CoA ligase, 2alpha-hydroxytaxane 2-O-benzoyltransferase, anthranilate N-benzoyltransferase, biphenyl synthase, glycine N-benzoyltransferase, ornithine N-benzoyltransferase and phenylglyoxylate dehydrogenase (acylating). Benzoyl-CoA was first documented in 2000 (PMID: 10630424). It is a substrate in the formation of xanthonoids in Hypericum androsaemum by benzophenone synthase, condensing a molecule of benzoyl-CoA with three malonyl-CoA, yielding to 2,4,6-trihydroxybenzophenone (PMID: 12511484).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219272D          

 56 59  0  0  1  0            999 V2000
   21.4405   -6.4520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.6088  -12.3729    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.6691  -13.3309    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.3506  -14.0259    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.4154  -12.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8021  -12.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9227  -14.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4354  -14.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7817  -11.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8840  -13.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2658  -13.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1712  -13.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3821  -11.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4323  -16.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4968  -15.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4358  -13.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4541  -13.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5299  -14.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2347   -9.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1141   -7.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0808   -6.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8749  -10.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7543   -8.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2292  -19.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7243  -17.1931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7243  -18.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5147  -18.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2292  -17.0319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7419  -11.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9352  -11.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6941   -7.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5485  -11.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5008   -7.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6213   -9.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7294  -14.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8146   -9.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9148  -10.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5689  -12.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9806  -16.4088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.9829  -15.0739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.7656  -16.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.7670  -15.3303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6816  -10.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5610   -8.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6338   -6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2292  -18.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9436  -17.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9436  -18.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3803   -5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2058  -17.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5147  -17.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9334   -4.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5736   -5.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6798   -4.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3200   -4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8731   -3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 45  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  2  0  0  0  0
  6 32  1  0  0  0  0
  7 35  1  0  0  0  0
 42  8  1  1  0  0  0
 13 30  1  0  0  0  0
 41 14  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 19 43  2  0  0  0  0
 20 44  2  0  0  0  0
 21 45  2  0  0  0  0
 22 34  1  0  0  0  0
 22 43  1  0  0  0  0
 23 33  1  0  0  0  0
 23 44  1  0  0  0  0
 24 46  1  0  0  0  0
 39 25  1  6  0  0  0
 25 47  1  0  0  0  0
 25 50  1  0  0  0  0
 26 48  1  0  0  0  0
 26 50  2  0  0  0  0
 27 46  1  0  0  0  0
 27 51  2  0  0  0  0
 28 47  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 30 43  1  0  0  0  0
 31 33  1  0  0  0  0
 34 36  1  0  0  0  0
 40 35  1  6  0  0  0
 36 44  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  1  0  0  0  0
 45 49  1  0  0  0  0
 46 48  2  0  0  0  0
 47 48  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  2  0  0  0  0
 52 54  2  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 56  2  0  0  0  0
M  END

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
    0.8372   -1.8797   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -0.8227    0.2638 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7458   -1.4137    1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633    0.3033    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    0.8660    0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522    2.1056    0.7646 P   0  0  1  0  0  5  0  0  0  0  0  0
   -0.5591    2.2047    2.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    3.6108    0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    1.8641    0.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    0.2463    0.2192 P   0  0  2  0  0  5  0  0  0  0  0  0
   -1.8365   -0.6083    1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198   -0.1319   -1.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426   -0.1875    0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202    0.7202    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    0.1617    1.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4116    0.9530    1.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6520    0.3751    1.6772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6297    1.4242    1.4588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4938    2.7573    1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6641    3.3838    1.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5655    2.4615    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8926    2.5199    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6213    3.7280    0.4760 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5359    1.3617    0.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9009    0.1670    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6058    0.1083    0.8422 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9355    1.2403    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5947   -1.1644   -0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8026    1.1093   -2.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5458   -0.6113   -3.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -0.3072   -0.9639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5764    0.2893   -1.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -1.4221   -1.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -1.7135   -2.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -2.2006   -1.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -3.2816   -2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519   -3.9586   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9393   -3.0063   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8274   -1.8012   -1.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -3.4129   -0.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2091   -2.5384   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8061   -1.9518   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2033   -0.8480   -0.9175 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5881    0.5630   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3791    0.7029    0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5473    1.5735    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2845   -1.3189    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055   -0.8304    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327    1.1085    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -0.0038    1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    4.2396    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1284    1.7118    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055    0.7754    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4665   -0.8158    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9924   -0.2042    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6074    3.2910    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5785    4.5141    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2504    3.8118   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4722   -0.7453    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0317    2.7978    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  6
  6  8  1  0
  6  7  2  0
  6  9  1  0
 10  9  1  1
 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
 28 30  1  0
 30 31  1  0
 32 31  1  1
 32 34  1  0
 32 35  1  0
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 17 18  1  0
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 40 82  1  0
 41 83  1  0
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 46 88  1  0
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 47 90  1  0
 47 91  1  0
 52 92  1  0
 53 93  1  0
 54 94  1  0
 55 95  1  0
 56 96  1  0
M  END


  Mrv0541 02231219272D          

 56 59  0  0  1  0            999 V2000
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   28.6088  -12.3729    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.6691  -13.3309    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.3506  -14.0259    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.4154  -12.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8021  -12.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9227  -14.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4354  -14.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7817  -11.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8840  -13.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2658  -13.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1712  -13.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3821  -11.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4323  -16.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4968  -15.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4358  -13.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4541  -13.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5299  -14.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1141   -7.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.2292  -19.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5147  -18.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2292  -17.0319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7419  -11.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9352  -11.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6941   -7.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5485  -11.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5008   -7.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6213   -9.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7294  -14.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8146   -9.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9148  -10.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5689  -12.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9806  -16.4088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.9829  -15.0739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.7656  -16.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.7670  -15.3303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6816  -10.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5610   -8.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6338   -6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2292  -18.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9436  -17.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9436  -18.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3803   -5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2058  -17.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5147  -17.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9334   -4.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5736   -5.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6798   -4.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3200   -4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8731   -3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 45  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
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  4 18  2  0  0  0  0
  6 32  1  0  0  0  0
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 42  8  1  1  0  0  0
 13 30  1  0  0  0  0
 41 14  1  1  0  0  0
 15 39  1  0  0  0  0
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 23 44  1  0  0  0  0
 24 46  1  0  0  0  0
 39 25  1  6  0  0  0
 25 47  1  0  0  0  0
 25 50  1  0  0  0  0
 26 48  1  0  0  0  0
 26 50  2  0  0  0  0
 27 46  1  0  0  0  0
 27 51  2  0  0  0  0
 28 47  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 30 43  1  0  0  0  0
 31 33  1  0  0  0  0
 34 36  1  0  0  0  0
 40 35  1  6  0  0  0
 36 44  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  1  0  0  0  0
 45 49  1  0  0  0  0
 46 48  2  0  0  0  0
 47 48  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  2  0  0  0  0
 52 54  2  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086922

> <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=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22?,26-/m1/s1

> <INCHI_KEY>
VEVJTUNLALKRNO-VBDPZXIHSA-N

> <FORMULA>
C28H40N7O17P3S

> <MOLECULAR_WEIGHT>
871.64

> <EXACT_MASS>
871.141423115

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
76.83491352398724

> <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)-2-[({[({3-[(2-{[2-(benzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-4.92103643163302

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178497

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
192.87849999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(benzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <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      40.022 -12.044   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      53.403 -23.096   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      55.382 -24.884   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      60.388 -26.182   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      54.909 -23.419   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      51.897 -22.773   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      55.856 -26.350   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      60.546 -27.713   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      53.726 -21.590   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      53.917 -25.358   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      60.229 -24.650   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      61.920 -26.023   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      47.380 -21.805   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      60.540 -31.064   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      56.927 -29.382   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      53.080 -24.602   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      56.848 -24.411   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      58.856 -26.340   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      48.971 -18.054   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      45.013 -14.478   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      37.484 -12.864   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      46.433 -18.874   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      42.475 -15.298   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      54.561 -36.413   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      57.352 -32.094   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      57.352 -34.572   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      53.227 -34.103   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      54.561 -31.793   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      49.918 -20.985   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      48.412 -20.662   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.496 -13.509   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      51.424 -21.308   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      42.001 -13.832   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      45.960 -17.409   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      57.362 -26.673   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      44.454 -17.086   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      50.241 -19.479   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      49.595 -22.491   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      57.830 -30.630   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      57.835 -28.138   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      59.296 -30.157   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      59.298 -28.617   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      47.939 -19.197   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      43.981 -15.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      38.516 -11.721   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      54.561 -34.873   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      55.895 -32.563   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      55.895 -34.103   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      38.043 -10.256   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      58.251 -33.333   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      53.227 -32.563   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      39.076  -9.113   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      36.537  -9.933   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      38.602  -7.647   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      36.064  -8.467   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      37.096  -7.325   0.000  0.00  0.00           C+0
CONECT    1   31   45                                                       
CONECT    2    5    6    9   16                                             
CONECT    3    5    7   10   17                                             
CONECT    4    8   11   12   18                                             
CONECT    5    2    3                                                       
CONECT    6    2   32                                                       
CONECT    7    3   35                                                       
CONECT    8    4   42                                                       
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    4                                                            
CONECT   12    4                                                            
CONECT   13   30                                                            
CONECT   14   41                                                            
CONECT   15   39   40                                                       
CONECT   16    2                                                            
CONECT   17    3                                                            
CONECT   18    4                                                            
CONECT   19   43                                                            
CONECT   20   44                                                            
CONECT   21   45                                                            
CONECT   22   34   43                                                       
CONECT   23   33   44                                                       
CONECT   24   46                                                            
CONECT   25   39   47   50                                                  
CONECT   26   48   50                                                       
CONECT   27   46   51                                                       
CONECT   28   47   51                                                       
CONECT   29   30   32   37   38                                             
CONECT   30   13   29   43                                                  
CONECT   31    1   33                                                       
CONECT   32    6   29                                                       
CONECT   33   23   31                                                       
CONECT   34   22   36                                                       
CONECT   35    7   40                                                       
CONECT   36   34   44                                                       
CONECT   37   29                                                            
CONECT   38   29                                                            
CONECT   39   15   25   41                                                  
CONECT   40   15   35   42                                                  
CONECT   41   14   39   42                                                  
CONECT   42    8   40   41                                                  
CONECT   43   19   22   30                                                  
CONECT   44   20   23   36                                                  
CONECT   45    1   21   49                                                  
CONECT   46   24   27   48                                                  
CONECT   47   25   28   48                                                  
CONECT   48   26   46   47                                                  
CONECT   49   45   52   53                                                  
CONECT   50   25   26                                                       
CONECT   51   27   28                                                       
CONECT   52   49   54                                                       
CONECT   53   49   55                                                       
CONECT   54   52   56                                                       
CONECT   55   53   56                                                       
CONECT   56   54   55                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Value	Source
4-({[({[(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)-N-(2-{[2-(benzoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate	HMDB
4-({[({[(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)-N-(2-{[2-(benzoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate	HMDB
4-({[({[(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)-N-(2-{[2-(benzoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid	HMDB
Benzoyl CoA	HMDB
Benzoyl coenzyme A	HMDB
Benzoyl-S-CoA	HMDB
Benzoyl-S-coenzyme A	HMDB
S-Benzoate	HMDB
S-Benzoate coenzyme A	HMDB
S-Benzoic acid	HMDB
Benzoyl-coenzyme A	HMDB
Benzoyl-coenzyme A, 14C-labeled	HMDB
Benzoyl-CoA	MeSH

Chemical Formula

C₂₈H₄₀N₇O₁₇P₃S

Average Mass

871.6400 Da

Monoisotopic Mass

871.14142 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(benzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(benzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

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=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22?,26-/m1/s1

InChI Key

VEVJTUNLALKRNO-VBDPZXIHSA-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 acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
Purine
Thiobenzoic acid or derivatives
Imidazopyrimidine
Benzoic acid or derivatives
Benzoyl
Monoalkyl phosphate
Aminopyrimidine
Monocyclic benzene moiety
Fatty amide
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Benzenoid
Alkyl phosphate
Phosphoric acid ester
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Imidazole
Azole
Secondary alcohol
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Carboxamide group
Amino acid or derivatives
Carbothioic s-ester
Thiocarboxylic acid or derivatives
Azacycle
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Carboxylic acid derivative
Hydrocarbon derivative
Organosulfur compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organic oxide
Primary amine
Alcohol
Amine
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	-0.02	ALOGPS
logP	-4.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	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	192.88 m³·mol⁻¹	ChemAxon
Polarizability	76.83 Å³	ChemAxon
Number of Rings	4	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

HMDB0002252

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022929

KNApSAcK ID

Not Available

Chemspider ID

388384

KEGG Compound ID

C00512

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benzoyl-CoA

METLIN ID

6574

PubChem Compound

439248

PDB ID

Not Available

ChEBI ID

15515

Good Scents ID

Not Available

References

General References

van der Westhuizen FH, Pretorius PJ, Erasmus E: The utilization of alanine, glutamic acid, and serine as amino acid substrates for glycine N-acyltransferase. J Biochem Mol Toxicol. 2000;14(2):102-9. doi: 10.1002/(sici)1099-0461(2000)14:2<102::aid-jbt6>3.0.co;2-h. [PubMed:10630424 ]
Xiang L, Moore BS: Characterization of benzoyl coenzyme A biosynthesis genes in the enterocin-producing bacterium "Streptomyces maritimus". J Bacteriol. 2003 Jan;185(2):399-404. doi: 10.1128/JB.185.2.399-404.2003. [PubMed:12511484 ]

Showing NP-Card for Benzoyl-CoA (NP0086922)

MOL for NP0086922 (Benzoyl-CoA)

3D MOL for NP0086922 (Benzoyl-CoA)

3D SDF for NP0086922 (Benzoyl-CoA)

3D-SDF for NP0086922 (Benzoyl-CoA)

PDB for NP0086922 (Benzoyl-CoA)

3D PDB for NP0086922 (Benzoyl-CoA)

SMILES for NP0086922 (Benzoyl-CoA)

INCHI for NP0086922 (Benzoyl-CoA)

Structure for NP0086922 (Benzoyl-CoA)

3D Structure for NP0086922 (Benzoyl-CoA)