MiMeDB: Showing metabocard for (2-aminobenzoyl)acetyl-CoA (MMDBc0054784)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:34:38 UTC

Update Date

2022-08-12 20:09:04 UTC

Metabolite ID

MMDBc0054784

Metabolite Identification

Common Name

(2-aminobenzoyl)acetyl-CoA

Description

(2-aminobenzoyl)acetyl-CoA belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. Based on a literature review very few articles have been published on (2-aminobenzoyl)acetyl-CoA.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221342D          

 65 68  0  0  1  0            999 V2000
   -8.5383   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8883   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   15.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   15.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    8.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133   12.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0280    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3874    5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   15.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5711    8.2834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1409   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6931    5.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8768    8.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3248    8.6189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   14.0584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4468    5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6069    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4643    7.2914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   15.7084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5330    4.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1142    5.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2743    6.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9394    5.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7999    6.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   15.2959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5685   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6973    8.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   14.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   15.2959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.3312    9.3648    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -11.4353   10.5910    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.2701   10.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5547   10.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7297    9.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    9.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6574    7.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4277   10.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832    9.9779    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    9.9334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   14.4709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6143    9.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1533    7.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   13.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2882    7.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 16  5  2  0  0  0  0
 17  6  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  1  0  0  0
 20  7  1  0  0  0  0
 21 11  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
 29 23  1  0  0  0  0
 30  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 13  1  0  0  0  0
 30 25  1  0  0  0  0
 31 17  1  0  0  0  0
 32 26  1  0  0  0  0
 33  9  1  4  0  0  0
 33 20  2  0  0  0  0
 34  8  1  4  0  0  0
 34 28  2  0  0  0  0
 35 14  2  0  0  0  0
 35 26  1  0  0  0  0
 36 14  1  0  0  0  0
 36 27  2  0  0  0  0
 37 15  2  0  0  0  0
 37 22  1  0  0  0  0
 38 15  1  0  0  0  0
 38 27  1  0  0  0  0
 29 38  1  1  0  0  0
 39 18  2  0  0  0  0
 40 20  1  0  0  0  0
 41 21  2  0  0  0  0
 23 42  1  6  0  0  0
 25 43  1  6  0  0  0
 44 28  1  0  0  0  0
 52 12  1  0  0  0  0
 53 13  1  0  0  0  0
 54 19  1  0  0  0  0
 54 29  1  0  0  0  0
 24 55  1  1  0  0  0
 57 45  1  0  0  0  0
 57 46  1  0  0  0  0
 57 47  2  0  0  0  0
 57 55  1  0  0  0  0
 58 48  1  0  0  0  0
 58 49  2  0  0  0  0
 58 52  1  0  0  0  0
 58 56  1  0  0  0  0
 59 50  1  0  0  0  0
 59 51  2  0  0  0  0
 59 53  1  0  0  0  0
 59 56  1  0  0  0  0
 60 10  1  0  0  0  0
 60 21  1  0  0  0  0
 19 61  1  6  0  0  0
 23 62  1  1  0  0  0
 24 63  1  1  0  0  0
 25 64  1  6  0  0  0
 29 65  1  6  0  0  0
M  CHG  4  40  -1  44  -1  45  -1  46  -1
M  END


  Mrv1652306172221342D          

 65 68  0  0  1  0            999 V2000
   -8.5383   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8883   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   15.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   15.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    8.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133   12.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0280    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3874    5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   15.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5711    8.2834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1409   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6931    5.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8768    8.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3248    8.6189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   14.0584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4468    5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6069    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4643    7.2914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   15.7084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5330    4.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2743    6.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9394    5.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7999    6.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   15.2959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5685   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6973    8.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   14.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   15.2959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.3312    9.3648    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -11.4353   10.5910    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.2701   10.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5547   10.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7297    9.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    9.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6574    7.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4963    9.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   10.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832    9.9779    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    9.9334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   14.4709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6143    9.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1725    8.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1533    7.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   13.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2882    7.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 16  5  2  0  0  0  0
 17  6  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  1  0  0  0
 20  7  1  0  0  0  0
 21 11  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
 29 23  1  0  0  0  0
 30  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 13  1  0  0  0  0
 30 25  1  0  0  0  0
 31 17  1  0  0  0  0
 32 26  1  0  0  0  0
 33  9  1  4  0  0  0
 33 20  2  0  0  0  0
 34  8  1  4  0  0  0
 34 28  2  0  0  0  0
 35 14  2  0  0  0  0
 35 26  1  0  0  0  0
 36 14  1  0  0  0  0
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 37 15  2  0  0  0  0
 37 22  1  0  0  0  0
 38 15  1  0  0  0  0
 38 27  1  0  0  0  0
 29 38  1  1  0  0  0
 39 18  2  0  0  0  0
 40 20  1  0  0  0  0
 41 21  2  0  0  0  0
 23 42  1  6  0  0  0
 25 43  1  6  0  0  0
 44 28  1  0  0  0  0
 52 12  1  0  0  0  0
 53 13  1  0  0  0  0
 54 19  1  0  0  0  0
 54 29  1  0  0  0  0
 24 55  1  1  0  0  0
 57 45  1  0  0  0  0
 57 46  1  0  0  0  0
 57 47  2  0  0  0  0
 57 55  1  0  0  0  0
 58 48  1  0  0  0  0
 58 49  2  0  0  0  0
 58 52  1  0  0  0  0
 58 56  1  0  0  0  0
 59 50  1  0  0  0  0
 59 51  2  0  0  0  0
 59 53  1  0  0  0  0
 59 56  1  0  0  0  0
 60 10  1  0  0  0  0
 60 21  1  0  0  0  0
 19 61  1  6  0  0  0
 23 62  1  1  0  0  0
 24 63  1  1  0  0  0
 25 64  1  6  0  0  0
 29 65  1  6  0  0  0
M  CHG  4  40  -1  44  -1  45  -1  46  -1
M  END
> <DATABASE_ID>
MMDBc0054784

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C1=CC=CC=C1N)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H43N8O18P3S/c1-30(2,25(43)28(44)34-8-7-20(40)33-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)31)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h3-6,14-15,19,23-25,29,42-43H,7-13,31H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,23-,24-,25+,29-/m1/s1

> <INCHI_KEY>
OLOTULRNHWZRKJ-FUEUKBNZSA-J

> <FORMULA>
C30H39N8O18P3S

> <MOLECULAR_WEIGHT>
924.66

> <EXACT_MASS>
924.133782935

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
81.25103811830346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-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-{[3-(2-aminophenyl)-3-oxopropanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate

> <JCHEM_LOGP>
-2.7781350939451785

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8916083679712656

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8201924245144552

> <JCHEM_PKA_STRONGEST_BASIC>
4.1542358875592855

> <JCHEM_POLAR_SURFACE_AREA>
425.0200000000001

> <JCHEM_REFRACTIVITY>
226.97020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-{2-[(2-{[3-(2-aminophenyl)-3-oxopropanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0     -15.938  24.702   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.858  24.702   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.607  27.012   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.607  28.552   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.273  26.242   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.273  29.322   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.063  26.242   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.397  27.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.062  27.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.729  26.242   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.272  27.012   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -18.399  16.232   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.398  23.162   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -26.186  12.162   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -21.256  10.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.940  27.012   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.940  28.552   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.606  26.242   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -19.733  15.462   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.730  27.012   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.061  26.242   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -23.694  10.352   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -22.170  14.944   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -21.140  16.089   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.398  26.242   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -25.101   9.726   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -23.533  11.883   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.064  27.012   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.400  13.611   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.398  24.702   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       1.606  29.322   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0     -25.262   8.194   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -6.396  26.242   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0     -11.731  26.242   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0     -26.347  10.631   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0     -24.779  12.789   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0     -22.287   9.726   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0     -22.026  12.204   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       1.606  24.702   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -7.730  28.552   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0      -1.061  24.702   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -23.702  15.105   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -15.732  27.012   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -13.064  28.552   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0     -19.285  17.481   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0     -21.346  19.770   0.000  0.00  0.00           O-1
HETATM   47  O   UNK     0     -19.171  19.656   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -17.835  19.876   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -16.295  17.209   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -17.272  20.852   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -14.192  20.852   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -18.399  17.772   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -15.732  22.392   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -19.894  13.931   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -21.460  17.595   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -15.732  19.312   0.000  0.00  0.00           O+0
HETATM   57  P   UNK     0     -20.315  18.625   0.000  0.00  0.00           P+0
HETATM   58  P   UNK     0     -17.065  18.542   0.000  0.00  0.00           P+0
HETATM   59  P   UNK     0     -15.732  20.852   0.000  0.00  0.00           P+0
HETATM   60  S   UNK     0      -2.395  27.012   0.000  0.00  0.00           S+0
HETATM   61  H   UNK     0     -19.813  17.000   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0     -22.722  16.382   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0     -20.819  14.582   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0     -13.064  25.472   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0     -22.938  13.530   0.000  0.00  0.00           H+0
CONECT    1   30                                                            
CONECT    2   30                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   16                                                       
CONECT    6    4   17                                                       
CONECT    7    8   20                                                       
CONECT    8    7   34                                                       
CONECT    9   10   33                                                       
CONECT   10    9   60                                                       
CONECT   11   18   21                                                       
CONECT   12   19   52                                                       
CONECT   13   30   53                                                       
CONECT   14   35   36                                                       
CONECT   15   37   38                                                       
CONECT   16    5   17   18                                                  
CONECT   17    6   16   31                                                  
CONECT   18   11   16   39                                                  
CONECT   19   12   24   54   61                                             
CONECT   20    7   33   40                                                  
CONECT   21   11   41   60                                                  
CONECT   22   26   27   37                                                  
CONECT   23   24   29   42   62                                             
CONECT   24   19   23   55   63                                             
CONECT   25   28   30   43   64                                             
CONECT   26   22   32   35                                                  
CONECT   27   22   36   38                                                  
CONECT   28   25   34   44                                                  
CONECT   29   23   38   54   65                                             
CONECT   30    1    2   13   25                                             
CONECT   31   17                                                            
CONECT   32   26                                                            
CONECT   33    9   20                                                       
CONECT   34    8   28                                                       
CONECT   35   14   26                                                       
CONECT   36   14   27                                                       
CONECT   37   15   22                                                       
CONECT   38   15   27   29                                                  
CONECT   39   18                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   23                                                            
CONECT   43   25                                                            
CONECT   44   28                                                            
CONECT   45   57                                                            
CONECT   46   57                                                            
CONECT   47   57                                                            
CONECT   48   58                                                            
CONECT   49   58                                                            
CONECT   50   59                                                            
CONECT   51   59                                                            
CONECT   52   12   58                                                       
CONECT   53   13   59                                                       
CONECT   54   19   29                                                       
CONECT   55   24   57                                                       
CONECT   56   58   59                                                       
CONECT   57   45   46   47   55                                             
CONECT   58   48   49   52   56                                             
CONECT   59   50   51   53   56                                             
CONECT   60   10   21                                                       
CONECT   61   19                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   29                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

Synonyms

Not Available

Molecular Formula

C₃₀H₃₉N₈O₁₈P₃S

Average Mass

924.66

Monoisotopic Mass

924.133782935

IUPAC Name

(2R)-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-{[3-(2-aminophenyl)-3-oxopropanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate

Traditional Name

(2R)-N-{2-[(2-{[3-(2-aminophenyl)-3-oxopropanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanecarboximidate

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C1=CC=CC=C1N)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C30H43N8O18P3S/c1-30(2,25(43)28(44)34-8-7-20(40)33-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)31)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h3-6,14-15,19,23-25,29,42-43H,7-13,31H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,23-,24-,25+,29-/m1/s1

InChI Key

OLOTULRNHWZRKJ-FUEUKBNZSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-oxo-acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Alkyl-phenylketone
Glycosyl compound
N-glycosyl compound
6-aminopurine
Organic pyrophosphate
Monosaccharide phosphate
Imidazopyrimidine
Purine
Phenylketone
Aniline or substituted anilines
Aryl alkyl ketone
Aryl ketone
Benzoyl
Monoalkyl phosphate
Aminopyrimidine
1,3-dicarbonyl compound
Alkyl phosphate
Organic phosphoric acid derivative
Benzenoid
Phosphoric acid ester
Monocyclic benzene moiety
Pyrimidine
N-substituted imidazole
Imidolactam
Monosaccharide
Azole
Heteroaromatic compound
Imidazole
Vinylogous amide
Tetrahydrofuran
Secondary alcohol
Thiocarboxylic acid ester
Carbothioic s-ester
Amino acid or derivatives
Ketone
Thiocarboxylic acid or derivatives
Sulfenyl compound
Carboximidic acid
Organoheterocyclic compound
Azacycle
Carboximidic acid derivative
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Primary amine
Hydrocarbon derivative
Alcohol
Amine
Carbonyl group
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-2.8	ChemAxon
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.15	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	425.02 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	226.97 m³·mol⁻¹	ChemAxon
Polarizability	81.25 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

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58163432

KEGG Compound ID

Not Available

BioCyc ID

CPD-19113

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118797971

PDB ID

Not Available

ChEBI ID

131447

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for (2-aminobenzoyl)acetyl-CoA (MMDBc0054784)

MOL for #<Metabolite:0x00007fdb5989ec48>

3D MOL for #<Metabolite:0x00007fdb5989ec48>

3D SDF for #<Metabolite:0x00007fdb5989ec48>

3D-SDF for #<Metabolite:0x00007fdb5989ec48>

PDB for #<Metabolite:0x00007fdb5989ec48>

3D PDB for #<Metabolite:0x00007fdb5989ec48>

SMILES for #<Metabolite:0x00007fdb5989ec48>

INCHI for #<Metabolite:0x00007fdb5989ec48>

Structure for #<Metabolite:0x00007fdb5989ec48>

3D Structure for #<Metabolite:0x00007fdb5989ec48>