KEGG   COMPOUND: C00512Help
Entry
C00512                      Compound                               

Name
S-Benzoate coenzyme A;
Benzoyl-CoA
Formula
C28H40N7O17P3S
Exact mass
871.1414
Mol weight
871.6402
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Phenylalanine metabolism
Benzoate degradation
Toluene degradation
Aminobenzoate degradation
Ethylbenzene degradation
Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
Metabolic pathways
Microbial metabolism in diverse environments
Degradation of aromatic compounds
Module
M00418  
Toluene degradation, anaerobic, toluene => benzoyl-CoA
M00541  
Benzoyl-CoA degradation, benzoyl-CoA => 3-hydroxypimeloyl-CoA
Enzyme
1.2.1.58        1.3.7.8         1.3.7.9         1.3.-.-         
1.4.-.-         1.14.13.58      2.3.1.16        2.3.1.71        
2.3.1.127       2.3.1.144       2.3.1.151       2.3.1.166       
2.3.1.177       2.3.1.196       2.3.1.220       2.3.1.-         
6.2.1.25
Other DBs
CAS: 
6756-74-7
PubChem: 
ChEBI: 
PDB-CCD: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        56
            1   C8y C    29.6324  -36.5400
            2   C5a C    30.8449  -35.8400
            3   S2a S    32.0573  -36.5400
            4   C1b C    33.2697  -35.8400
            5   C1b C    34.4822  -36.5400
            6   N1b N    35.6946  -35.8400
            7   C5a C    36.9070  -36.5400
            8   C1b C    38.1195  -35.8400
            9   C1b C    39.3319  -36.5400
            10  N1b N    40.5444  -35.8400
            11  C5a C    41.7568  -36.5400
            12  C1c C    42.9692  -35.8400
            13  C1d C    44.1817  -36.5400
            14  C1b C    45.3941  -35.8400
            15  O2b O    46.6065  -36.5400
            16  O5a O    30.8449  -34.4402
            17  O5a O    36.9070  -37.9399
            18  O5a O    41.7568  -37.9396
            19  O1a O    42.9692  -34.4400
            20  C1a C    44.1817  -35.1400
            21  C1a C    44.1817  -37.9400
            22  P1b P    48.0065  -36.5400
            23  O1c O    49.4065  -36.5400
            24  O1c O    48.0065  -37.9400
            25  C1y C    41.5100  -31.5700
            26  C1y C    42.9100  -31.5700
            27  C1y C    43.3426  -30.2385
            28  O2x O    42.2100  -29.4156
            29  C1y C    41.0774  -30.2385
            30  C1b C    44.6622  -29.8097
            31  O1a O    40.6871  -32.7026
            32  O2b O    43.7329  -32.7026
            33  P1b P    45.1329  -32.7026
            34  O1c O    45.1329  -31.3026
            35  O1c O    46.5329  -32.7026
            36  O1c O    45.1329  -34.1026
            37  C8y C    36.9600  -28.4200
            38  C8y C    36.9600  -29.8200
            39  N4y N    39.3849  -29.8200
            40  C8x C    39.3849  -28.4200
            41  N5x N    38.1724  -27.7200
            42  C8y C    35.7476  -27.7200
            43  N5x N    34.5351  -28.4200
            44  C8x C    34.5351  -29.8200
            45  N5x N    35.7476  -30.5200
            46  N1a N    35.7476  -26.3202
            47  O2b O    46.6445  -30.2420
            48  P1b P    48.0445  -30.2420
            49  O1c O    48.0445  -28.8420
            50  O1c O    49.4445  -30.2420
            51  O2c O    48.0445  -33.4620
            52  C8x C    28.4033  -35.8302
            53  C8x C    27.1908  -36.5300
            54  C8x C    27.1906  -37.9300
            55  C8x C    28.4197  -38.6398
            56  C8x C    29.6322  -37.9400
BOND        59
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    2  16 2
            16    7  17 2
            17   11  18 2
            18   12  19 1 #Down
            19   13  20 1
            20   13  21 1
            21   15  22 1
            22   22  23 2
            23   22  24 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   25  29 1
            29   27  30 1 #Down
            30   25  31 1 #Up
            31   26  32 1 #Up
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 2
            36   37  38 2
            37   38  39 1
            38   39  40 1
            39   40  41 2
            40   37  41 1
            41   37  42 1
            42   42  43 2
            43   43  44 1
            44   44  45 2
            45   38  45 1
            46   42  46 1
            47   29  39 1 #Down
            48   30  47 1
            49   47  48 1
            50   48  49 1
            51   48  50 2
            52   48  51 1
            53   22  51 1
            54    1  52 2
            55   52  53 1
            56   53  54 2
            57   54  55 1
            58   55  56 2
            59    1  56 1

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