MiMeDB: Showing metabocard for Benzoyl acetyl-CoA (MMDBc0030041)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:51:42 UTC

Update Date

2022-08-31 17:38:58 UTC

Metabolite ID

MMDBc0030041

Metabolite Identification

Common Name

Benzoyl acetyl-CoA

Description

Benzoyl acetyl-CoA is a member of the chemical class known as Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08131209272D          

 64 67  0  0  0  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   15.2959    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
    3.0038   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
    2.2893   14.0584    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
    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  0  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
  -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  0  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  0  0  0  0  0  0  0  0  0  0  0
  -10.3312    9.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4353   10.5910    0.0000 O   0  0  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
  -10.8935    9.0428    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
  -10.8999    9.3261    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
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  1  0  0  0
 20  8  1  0  0  0  0
 21 12  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 14  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 10  1  4  0  0  0
 32 20  2  0  0  0  0
 33  9  1  4  0  0  0
 33 28  2  0  0  0  0
 34 15  2  0  0  0  0
 34 26  1  0  0  0  0
 35 15  1  0  0  0  0
 35 27  2  0  0  0  0
 36 16  2  0  0  0  0
 36 22  1  0  0  0  0
 37 16  1  0  0  0  0
 37 27  1  0  0  0  0
 29 37  1  1  0  0  0
 38 18  2  0  0  0  0
 39 20  1  0  0  0  0
 40 21  2  0  0  0  0
 23 41  1  6  0  0  0
 42 25  1  0  0  0  0
 43 28  1  0  0  0  0
 51 13  1  0  0  0  0
 52 14  1  0  0  0  0
 53 19  1  0  0  0  0
 53 29  1  0  0  0  0
 24 54  1  6  0  0  0
 56 44  1  0  0  0  0
 56 45  1  0  0  0  0
 56 46  2  0  0  0  0
 56 54  1  0  0  0  0
 57 47  1  0  0  0  0
 57 48  2  0  0  0  0
 57 51  1  0  0  0  0
 57 55  1  0  0  0  0
 58 49  1  0  0  0  0
 58 50  2  0  0  0  0
 58 52  1  0  0  0  0
 58 55  1  0  0  0  0
 59 11  1  0  0  0  0
 59 21  1  0  0  0  0
 19 60  1  6  0  0  0
 23 61  1  1  0  0  0
 24 62  1  1  0  0  0
 63 25  1  0  0  0  0
 29 64  1  6  0  0  0
M  END


  Mrv0541 08131209272D          

 64 67  0  0  0  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   15.2959    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
    3.0038   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
    2.2893   14.0584    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
    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  0  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
  -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  0  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  0  0  0  0  0  0  0  0  0  0  0
  -10.3312    9.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4353   10.5910    0.0000 O   0  0  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
  -10.8935    9.0428    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
  -10.8999    9.3261    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
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  1  0  0  0
 20  8  1  0  0  0  0
 21 12  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 14  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 10  1  4  0  0  0
 32 20  2  0  0  0  0
 33  9  1  4  0  0  0
 33 28  2  0  0  0  0
 34 15  2  0  0  0  0
 34 26  1  0  0  0  0
 35 15  1  0  0  0  0
 35 27  2  0  0  0  0
 36 16  2  0  0  0  0
 36 22  1  0  0  0  0
 37 16  1  0  0  0  0
 37 27  1  0  0  0  0
 29 37  1  1  0  0  0
 38 18  2  0  0  0  0
 39 20  1  0  0  0  0
 40 21  2  0  0  0  0
 23 41  1  6  0  0  0
 42 25  1  0  0  0  0
 43 28  1  0  0  0  0
 51 13  1  0  0  0  0
 52 14  1  0  0  0  0
 53 19  1  0  0  0  0
 53 29  1  0  0  0  0
 24 54  1  6  0  0  0
 56 44  1  0  0  0  0
 56 45  1  0  0  0  0
 56 46  2  0  0  0  0
 56 54  1  0  0  0  0
 57 47  1  0  0  0  0
 57 48  2  0  0  0  0
 57 51  1  0  0  0  0
 57 55  1  0  0  0  0
 58 49  1  0  0  0  0
 58 50  2  0  0  0  0
 58 52  1  0  0  0  0
 58 55  1  0  0  0  0
 59 11  1  0  0  0  0
 59 21  1  0  0  0  0
 19 60  1  6  0  0  0
 23 61  1  1  0  0  0
 24 62  1  1  0  0  0
 63 25  1  0  0  0  0
 29 64  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030041

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)C1=CC=CC=C1)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/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25?,29-/m1/s1

> <INCHI_KEY>
NHDPIYICCBKNNJ-YUXRTGJASA-N

> <FORMULA>
C30H42N7O18P3S

> <MOLECULAR_WEIGHT>
913.677

> <EXACT_MASS>
913.151987801

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
82.099497310723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxo-3-phenylpropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-3.6897566486424553

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8332581692030807

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251640258548747

> <JCHEM_PKA_STRONGEST_BASIC>
4.791846191299837

> <JCHEM_POLAR_SURFACE_AREA>
387.68000000000006

> <JCHEM_REFRACTIVITY>
203.41260000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoyl acetyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   56  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   58  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   59  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   60  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.000   0.000   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    7                                                       
CONECT    6    4   17                                                       
CONECT    7    5   17                                                       
CONECT    8    9   20                                                       
CONECT    9    8   33                                                       
CONECT   10   11   32                                                       
CONECT   11   10   59                                                       
CONECT   12   18   21                                                       
CONECT   13   19   51                                                       
CONECT   14   30   52                                                       
CONECT   15   34   35                                                       
CONECT   16   36   37                                                       
CONECT   17    6    7   18                                                  
CONECT   18   12   17   38                                                  
CONECT   19   13   24   53   60                                             
CONECT   20    8   32   39                                                  
CONECT   21   12   40   59                                                  
CONECT   22   26   27   36                                                  
CONECT   23   24   29   41   61                                             
CONECT   24   19   23   54   62                                             
CONECT   25   28   30   42   63                                             
CONECT   26   22   31   34                                                  
CONECT   27   22   35   37                                                  
CONECT   28   25   33   43                                                  
CONECT   29   23   37   53   64                                             
CONECT   30    1    2   14   25                                             
CONECT   31   26                                                            
CONECT   32   10   20                                                       
CONECT   33    9   28                                                       
CONECT   34   15   26                                                       
CONECT   35   15   27                                                       
CONECT   36   16   22                                                       
CONECT   37   16   27   29                                                  
CONECT   38   18                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   23                                                            
CONECT   42   25                                                            
CONECT   43   28                                                            
CONECT   44   56                                                            
CONECT   45   56                                                            
CONECT   46   56                                                            
CONECT   47   57                                                            
CONECT   48   57                                                            
CONECT   49   58                                                            
CONECT   50   58                                                            
CONECT   51   13   57                                                       
CONECT   52   14   58                                                       
CONECT   53   19   29                                                       
CONECT   54   24   56                                                       
CONECT   55   57   58                                                       
CONECT   56   44   45   46   54                                             
CONECT   57   47   48   51   55                                             
CONECT   58   49   50   52   55                                             
CONECT   59   11   21                                                       
CONECT   60   19                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   29                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

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)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxo-3-phenylpropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
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)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxo-3-phenylpropanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
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)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxo-3-phenylpropanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid	Generator

Molecular Formula

C₃₀H₄₂N₇O₁₈P₃S

Average Mass

913.677

Monoisotopic Mass

913.151987801

IUPAC Name

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)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxo-3-phenylpropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

Traditional Name

benzoyl acetyl-coa

CAS Registry Number

Not Available

SMILES

[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)C1=CC=CC=C1)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/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25?,29-/m1/s1

InChI Key

NHDPIYICCBKNNJ-YUXRTGJASA-N

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 diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Alkyl-phenylketone
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Monosaccharide phosphate
Organic pyrophosphate
Purine
Phenylketone
Imidazopyrimidine
Benzoyl
Aryl alkyl ketone
Aryl ketone
Aminopyrimidine
Monoalkyl phosphate
Monocyclic benzene moiety
Fatty amide
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Imidolactam
Benzenoid
Alkyl phosphate
Phosphoric acid ester
1,3-dicarbonyl compound
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Imidazole
Azole
Carbothioic s-ester
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Thiocarboxylic acid ester
Ketone
Amino acid or derivatives
Azacycle
Sulfenyl compound
Oxacycle
Organoheterocyclic compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Primary amine
Carbonyl group
Alcohol
Organosulfur compound
Amine
Organooxygen compound
Organic oxygen compound
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
Water Solubility	5.8 g/L	ALOGPS
logP	0.33	ALOGPS
logP	-3.7	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	387.68 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	203.41 m³·mol⁻¹	ChemAxon
Polarizability	82.1 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1890000210-39c91577f5ae6f49f344	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-0980100000-0c3c2dddb4cab9681e95	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0079-2950000000-bd1b078cbe42e9bf9699	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02aj-2910031222-917b7432806dd2834093	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2900110000-a70b43041205c2b7ba12	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-5900100000-4d9d34223a42115ea19f	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0038763	Benzoyl acetyl-CoA	3-oxo-3-phenylpropanoic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880

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 ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

Not Available

KEGG Compound ID

C07118

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441230

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kanehisa M, Goto S, Sato Y, Furumichi M, Tanabe M: KEGG for integration and interpretation of large-scale molecular data sets. Nucleic Acids Res. 2012 Jan;40(Database issue):D109-14. doi: 10.1093/nar/gkr988. Epub 2011 Nov 10. [PubMed:22080510 ]

Showing metabocard for Benzoyl acetyl-CoA (MMDBc0030041)

MOL for #<Metabolite:0x000055d2479723f8>

3D MOL for #<Metabolite:0x000055d2479723f8>

3D SDF for #<Metabolite:0x000055d2479723f8>

3D-SDF for #<Metabolite:0x000055d2479723f8>

PDB for #<Metabolite:0x000055d2479723f8>

3D PDB for #<Metabolite:0x000055d2479723f8>

SMILES for #<Metabolite:0x000055d2479723f8>

INCHI for #<Metabolite:0x000055d2479723f8>

Structure for #<Metabolite:0x000055d2479723f8>

3D Structure for #<Metabolite:0x000055d2479723f8>